Sr122 0 B 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 3 0.00000 0.13485 0.04280 0.13485 0.00000 0.04280 0.13485 0.13485 0.00000 -3.70793 3.70793 3.70793 3.70793 -3.70793 3.70793 11.68267 11.68267 -11.68267 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.479020E+00 0.127612E+00 0.122993E+00 0.332707E+00 0.211167E-01 3 3 3 1 0.571753E+00 0.112714E+00 -0.905739E-01 -0.324061E+00 0.144690E-01 2 2 2 2 0.160797E+00 -0.137971E+00 -0.635148E+00 -0.543943E+00 0.841735E+00 0 0 0 3 0.751191E+00 0.763567E+00 -0.596725E-01 -0.293708E+00 0.444657E-02 0 0 0 4 0.861147E+00 0.129445E+01 -0.406107E-01 -0.264336E+00 0.163737E-02 0 0 0 5 0.950180E+00 0.185987E+01 -0.309193E-01 -0.244758E+00 0.810658E-03 0 0 0 6 0.102872E+01 0.246743E+01 -0.247979E-01 -0.229645E+00 0.458989E-03 0 0 0 7 0.110036E+01 0.311717E+01 -0.205463E-01 -0.217287E+00 0.282441E-03 0 0 0 8 0.116689E+01 0.380768E+01 -0.174211E-01 -0.206852E+00 0.184347E-03 0 0 0 9 0.122939E+01 0.453729E+01 -0.150324E-01 -0.197851E+00 0.125828E-03 0 0 0 10 0.128858E+01 0.530434E+01 -0.131526E-01 -0.189965E+00 0.889928E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.423377E-01 0.743315E-01 0.725226E-01 -0.509190E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87029 3.38950 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79642 5.02747 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07346 0.00000 0.99199 LO COEFFICIENT: l,A,B,C 2 0.97407 0.24660 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)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 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 -0.516807E+00 0.137302E+00 0.151862E+00 0.390181E+00 0.238892E-01 3 3 3 1 0.531013E+00 -0.204603E+00 -0.135917E+00 -0.366665E+00 0.187932E-01 2 2 2 2 0.623238E-01 -0.104793E+00 -0.119850E+01 -0.155613E+01 0.173328E+01 0 0 0 3 0.870821E+00 0.910528E+00 -0.612245E-01 -0.319525E+00 0.339051E-02 0 0 0 4 0.101429E+01 0.165156E+01 -0.400203E-01 -0.284526E+00 0.113424E-02 0 0 0 5 0.112597E+01 0.242844E+01 -0.299929E-01 -0.262284E+00 0.540875E-03 0 0 0 6 0.122290E+01 0.325791E+01 -0.238481E-01 -0.245461E+00 0.299927E-03 0 0 0 7 0.131052E+01 0.414186E+01 -0.196535E-01 -0.231871E+00 0.182150E-03 0 0 0 8 0.139144E+01 0.507927E+01 -0.166043E-01 -0.220487E+00 0.117833E-03 0 0 0 9 0.146718E+01 0.606834E+01 -0.142913E-01 -0.210723E+00 0.799206E-04 0 0 0 10 0.153871E+01 0.710711E+01 -0.124810E-01 -0.202203E+00 0.562628E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.322303E+00 0.558367E+00 0.980387E+00 0.304385E-01 0 3 0 2 -0.724733E+00 -0.420380E+00 0.195166E+00 0.127640E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88504 3.01190 0.00000 LO COEFFICIENT: l,A,B,C 0 1.53018 0.00000 -2.45361 LO COEFFICIENT: l,A,B,C 1 0.88153 3.44402 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99766 0.05188 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98013 0.00000 0.08429 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)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.526232E+00 0.318898E+00 0.143421E-01 -0.295355E+00 0.679353E-01 4 4 4 1 0.176332E+00 -0.222333E+00 -0.362415E+00 -0.450465E+00 0.245421E+00 2 2 2 2 -0.445816E+00 -0.301534E-01 0.165063E+00 0.370077E+00 0.509888E-01 1 1 1 3 0.658893E+00 0.558954E+00 -0.753601E-01 -0.306765E+00 0.918685E-02 0 0 0 4 0.784875E+00 0.107554E+01 -0.453044E-01 -0.265934E+00 0.246853E-02 0 0 0 5 0.875812E+00 0.159950E+01 -0.332455E-01 -0.243398E+00 0.111120E-02 0 0 0 6 0.953105E+00 0.215387E+01 -0.262016E-01 -0.227073E+00 0.600864E-03 0 0 0 7 0.102235E+01 0.274236E+01 -0.214968E-01 -0.214150E+00 0.360138E-03 0 0 0 8 0.108601E+01 0.336520E+01 -0.181163E-01 -0.203444E+00 0.231202E-03 0 0 0 9 0.114544E+01 0.402163E+01 -0.155695E-01 -0.194322E+00 0.156073E-03 0 0 0 10 0.120148E+01 0.471060E+01 -0.135847E-01 -0.186397E+00 0.109534E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.128245E+00 0.169897E+00 0.340042E+00 -0.234468E+00 0 3 0 1 -0.222681E+00 -0.519248E+00 0.835647E+00 0.271557E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.10400 -3.81585 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22018 0.00000 0.90346 LO COEFFICIENT: l,A,B,C 1 0.97216 0.47300 0.00000 LO COEFFICIENT: l,A,B,C 1 0.58218 0.00000 0.46100 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 = 36 CPTIME ATPAR = 0.1 R-MT= 2.3900000 2.1200000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0890057 0.0621200 0.1018695 ONE/UNIT CELL VOLUME= 0.155645099E-02 LATTICE CONSTANTS ARE: 7.41585 7.41585 23.36534 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01626 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01796 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01796 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00959 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00959 3. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00959 4. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00959 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00959 6. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00959 7. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00959 8. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00959 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00039 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00039 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.01840 2. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.01840 3. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.01840 4. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.01840 5. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.01840 6. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.01840 7. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.01840 8. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.01840 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00528 2. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00528 3. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00528 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00528 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.00569 2. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.00569 3. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.00569 4. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.00569 5. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.00569 6. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.00569 7. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.00569 8. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.00569 K= 0 -1 -5 IND= 8 1. WAVE= 0 -1 -5 TAUP= 1.00000 WARPING= 0.00181 2. WAVE= 0 1 -5 TAUP= 1.00000 WARPING= 0.00181 3. WAVE= -1 0 -5 TAUP= 1.00000 WARPING= 0.00181 4. WAVE= 1 0 -5 TAUP= 1.00000 WARPING= 0.00181 5. WAVE= 0 -1 5 TAUP= 1.00000 WARPING= 0.00181 6. WAVE= 0 1 5 TAUP= 1.00000 WARPING= 0.00181 7. WAVE= -1 0 5 TAUP= 1.00000 WARPING= 0.00181 8. WAVE= 1 0 5 TAUP= 1.00000 WARPING= 0.00181 K= 1 -1 -4 IND= 8 Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 222.243 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.790 152.715 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.070 51.553 Mflops Seclr4(Backtransform (CPU)) : 0.030 231.661 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 9.3 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 649 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4200754 -3.4200754 -3.4144826 -3.4144826 -3.4124365 -3.4112190 -2.0542884 -2.0435069 -2.0435069 -2.0434444 -2.0434444 -2.0430940 -2.0428945 -2.0426838 -2.0424933 -2.0420654 -2.0420319 -0.7356491 -0.7295108 -0.7295108 -0.3698879 -0.2422926 0.1317072 0.2493189 0.2665058 0.2665058 0.3116117 0.3430534 0.3430534 0.4180798 0.4222598 0.4640271 0.4840592 0.4840592 0.5094681 0.6197218 0.6827476 0.6827476 0.7244103 0.7260294 0.8575027 0.8819760 0.8844423 0.9358948 0.9501696 0.9501696 1.1346968 1.2025807 1.2025807 1.2270009 1.2622097 1.2622097 1.4222081 1.4222081 1.4360118 1.4367387 1.4530418 1.5245887 1.5663784 1.8144809 1.8927942 1.9161365 1.9563560 1.9563560 1.9976355 1.9976355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1149.560 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 156.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.190 51.163 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 9.1 K= 0.04762 0.04762 0.00000 2 MATRIX SIZE 651 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4200896 -3.4199359 -3.4146223 -3.4144706 -3.4124225 -3.4112316 -2.0542540 -2.0435020 -2.0434911 -2.0434501 -2.0434497 -2.0430727 -2.0429466 -2.0427098 -2.0425045 -2.0421269 -2.0420826 -0.7354333 -0.7301447 -0.7299063 -0.3673142 -0.2423800 0.1348545 0.2507920 0.2620029 0.2672627 0.3133814 0.3363046 0.3429923 0.4185489 0.4221220 0.4623576 0.4762139 0.4804468 0.5154154 0.6084091 0.6576512 0.6976457 0.7233752 0.7502484 0.8576400 0.8836753 0.8959960 0.9391132 0.9478574 0.9649364 1.1321216 1.1703134 1.1947455 1.2039195 1.2561874 1.2650729 1.4217119 1.4337053 1.4371504 1.4763008 1.4771358 1.5361145 1.5954091 1.7857187 1.8692638 1.8975295 1.9187787 1.9937391 1.9976857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.560 164.223 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 405.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.500 66.884 Mflops Seclr4(Backtransform (CPU)) : 0.050 137.735 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 6.8 K= 0.09524 0.09524 0.00000 3 MATRIX SIZE 651 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4201331 -3.4195369 -3.4150254 -3.4144376 -3.4123827 -3.4112688 -2.0541527 -2.0435097 -2.0434891 -2.0434577 -2.0434549 -2.0430584 -2.0429450 -2.0427156 -2.0424997 -2.0421343 -2.0420835 -0.7348183 -0.7319089 -0.7310536 -0.3598346 -0.2425614 0.1438036 0.2501017 0.2551632 0.2694887 0.3175479 0.3179583 0.3424998 0.4195489 0.4216355 0.4576631 0.4626150 0.4706476 0.5237766 0.5878808 0.6237789 0.7149200 0.7283131 0.7827897 0.8642191 0.8898271 0.9267873 0.9435034 0.9500753 0.9972919 1.1136346 1.1272917 1.1390395 1.2083787 1.2196054 1.2726608 1.4381829 1.4635799 1.4652576 1.4970016 1.5641350 1.5692721 1.6601777 1.7288598 1.8063496 1.8365730 1.9190474 1.9975758 1.9992165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.4 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 371.260 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 275.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.240 70.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 173.229 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 6.5 K= 0.14286 0.14286 0.00000 4 MATRIX SIZE 653 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4202032 -3.4189139 -3.4156565 -3.4143838 -3.4123181 -3.4113277 -2.0539921 -2.0435140 -2.0435113 -2.0434512 -2.0434458 -2.0430371 -2.0429324 -2.0427092 -2.0424820 -2.0421223 -2.0420725 -0.7344606 -0.7338821 -0.7328452 -0.3481466 -0.2426103 0.1567280 0.2345528 0.2623962 0.2730469 0.2907162 0.3242512 0.3408889 0.4197998 0.4199951 0.4499400 0.4507394 0.4569359 0.5294727 0.5673318 0.5957991 0.7018423 0.7638205 0.8010761 0.8755382 0.9015417 0.9288066 0.9629843 0.9821935 1.0126185 1.0851538 1.0956906 1.1262385 1.1914908 1.2170782 1.2819999 1.4344294 1.4660509 1.5096120 1.5724222 1.6207538 1.6659179 1.6744861 1.7109623 1.7460524 1.7519204 1.9419824 1.9718741 1.9976618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.6 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 388.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.650 169.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.520 67.567 Mflops Seclr4(Backtransform (CPU)) : 0.070 97.764 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 7.5 K= 0.19048 0.19048 0.00000 5 MATRIX SIZE 654 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4202917 -3.4181180 -3.4164655 -3.4143181 -3.4122358 -3.4114010 -2.0537824 -2.0435306 -2.0435186 -2.0434279 -2.0434234 -2.0430517 -2.0428928 -2.0427058 -2.0425038 -2.0421576 -2.0420830 -0.7373563 -0.7351168 -0.7327401 -0.3333337 -0.2422521 0.1685184 0.2220114 0.2603049 0.2723876 0.2777410 0.3314537 0.3375140 0.4146545 0.4173594 0.4415249 0.4415762 0.4427353 0.5325896 0.5481815 0.5766111 0.6854513 0.8003345 0.8046071 0.8713019 0.9161787 0.9176763 0.9383636 1.0123280 1.0444880 1.0858034 1.1343216 1.1400826 1.1803228 1.2314694 1.2879555 1.4165458 1.4442300 1.5551951 1.6392253 1.6515738 1.6791140 1.6865436 1.7226072 1.7351687 1.7733400 1.8830143 1.9980444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 444.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 282.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.840 54.528 Mflops Seclr4(Backtransform (CPU)) : 0.090 77.226 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 8.1 K= 0.23810 0.23810 0.00000 6 MATRIX SIZE 654 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4203922 -3.4173750 -3.4172296 -3.4142414 -3.4121388 -3.4114854 -2.0535377 -2.0435520 -2.0435204 -2.0434475 -2.0434185 -2.0430062 -2.0428979 -2.0426658 -2.0424841 -2.0421753 -2.0420352 -0.7401815 -0.7376569 -0.7315253 -0.3167873 -0.2412712 0.1687746 0.2238923 0.2299087 0.2831772 0.2847471 0.3324462 0.3387864 0.4043114 0.4108370 0.4263547 0.4350580 0.4388346 0.5301432 0.5339387 0.5666965 0.6626429 0.8007495 0.8357977 0.8510394 0.8811307 0.9060733 0.9340997 1.0431813 1.1121180 1.1367849 1.1540827 1.1823996 1.2020538 1.2546756 1.2844098 1.3799926 1.4013849 1.5868636 1.5907810 1.6340459 1.7317251 1.7398533 1.7618882 1.7882780 1.8287674 1.8806717 1.9509492 1.9991740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.4 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 398.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.490 184.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.630 47.990 Mflops Seclr4(Backtransform (CPU)) : 0.080 87.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 9.4 K= 0.28571 0.28571 0.00000 7 MATRIX SIZE 650 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4204953 -3.4183079 -3.4163212 -3.4141620 -3.4120438 -3.4115730 -2.0532777 -2.0436014 -2.0435140 -2.0434603 -2.0434598 -2.0429070 -2.0428223 -2.0426581 -2.0424562 -2.0421700 -2.0419280 -0.7426205 -0.7402383 -0.7303643 -0.3001128 -0.2396114 0.1594344 0.2019918 0.2385417 0.2888874 0.2977702 0.3277834 0.3451353 0.3919815 0.4007767 0.4125804 0.4290243 0.4392738 0.5127825 0.5342738 0.5627529 0.6289146 0.7952013 0.8315133 0.8413725 0.8697284 0.8953005 0.9514452 1.0883003 1.1728832 1.1807827 1.1872177 1.2070461 1.2675058 1.2727436 1.2950258 1.3373368 1.3382793 1.5505893 1.6113602 1.6532074 1.7205182 1.7835295 1.8003703 1.8388979 1.9010623 1.9037637 1.9720542 1.9737237 1.9935010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 367.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.560 169.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.740 45.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 9.6 K= 0.33333 0.33333 0.00000 8 MATRIX SIZE 642 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4205903 -3.4191815 -3.4154751 -3.4140885 -3.4119541 -3.4116533 -2.0530238 -2.0436125 -2.0434974 -2.0434945 -2.0434486 -2.0428631 -2.0427841 -2.0426318 -2.0424058 -2.0421759 -2.0418028 -0.7445128 -0.7426316 -0.7293524 -0.2849602 -0.2374362 0.1510788 0.1781795 0.2548460 0.2942643 0.3037594 0.3320252 0.3493174 0.3802766 0.3893961 0.4015002 0.4257758 0.4407374 0.4958660 0.5341062 0.5584403 0.5861667 0.7896965 0.8037127 0.8510187 0.8861090 0.9030232 0.9686740 1.1198654 1.1854728 1.2055749 1.2141477 1.2426068 1.2831456 1.2889042 1.3028990 1.3479458 1.3616193 1.5276609 1.6462342 1.6853882 1.7037592 1.7457946 1.8709827 1.8769659 1.8867889 1.8951107 1.9107900 1.9645963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 348.843 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.780 152.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 11.460 31.658 Mflops Seclr4(Backtransform (CPU)) : 0.070 98.977 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 13.6 K= 0.38095 0.38095 0.00000 9 MATRIX SIZE 648 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4206708 -3.4199200 -3.4147663 -3.4140256 -3.4118810 -3.4117207 -2.0528016 -2.0436491 -2.0436269 -2.0435155 -2.0434638 -2.0428408 -2.0428011 -2.0426289 -2.0424084 -2.0421829 -2.0416658 -0.7458287 -0.7446317 -0.7285623 -0.2727470 -0.2351197 0.1474595 0.1595392 0.2675536 0.2986999 0.2997907 0.3481728 0.3508316 0.3705838 0.3786365 0.3950982 0.4261646 0.4423214 0.4794929 0.5337354 0.5405349 0.5500492 0.7800212 0.8085329 0.8762113 0.8789004 0.9372428 0.9831108 1.1076786 1.1533346 1.1769603 1.2236733 1.2388691 1.3327781 1.3339855 1.3352421 1.4117635 1.4474451 1.5147021 1.6860265 1.6925947 1.6949670 1.7391728 1.7886286 1.8476912 1.8635161 1.8891684 1.8892601 1.9718330 1.9962275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 346.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.710 151.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.260 55.313 Mflops Seclr4(Backtransform (CPU)) : 0.220 30.528 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 8.4 K= 0.42857 0.42857 0.00000 10 MATRIX SIZE 638 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4207294 -3.4204507 -3.4142534 -3.4139806 -3.4118279 -3.4117696 -2.0526353 -2.0436867 -2.0436676 -2.0435080 -2.0434328 -2.0427815 -2.0427469 -2.0426414 -2.0424253 -2.0421971 -2.0416182 -0.7466242 -0.7460661 -0.7280263 -0.2643751 -0.2331564 0.1467644 0.1480850 0.2747991 0.2945555 0.3017841 0.3507565 0.3630383 0.3637057 0.3696337 0.3997740 0.4306075 0.4435770 0.4641063 0.4966303 0.5333919 0.5406992 0.7742475 0.8325638 0.8739762 0.9119258 0.9734419 0.9896157 1.0653749 1.1103365 1.1141690 1.2390530 1.2539025 1.3730510 1.3935290 1.4007061 1.4725446 1.5105843 1.5401488 1.6636582 1.6643788 1.6917662 1.7445321 1.7535807 1.8325417 1.8335089 1.8423407 1.8570175 1.9956186 1.9968895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 970.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.130 123.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.000 49.932 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.280 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 9.2 K= 0.47619 0.47619 0.00000 11 MATRIX SIZE 640 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4207603 -3.4207287 -3.4139897 -3.4139573 -3.4118002 -3.4117957 -2.0525493 -2.0437226 -2.0436963 -2.0435118 -2.0434443 -2.0427615 -2.0427383 -2.0426472 -2.0424284 -2.0422253 -2.0416029 -0.7469920 -0.7468149 -0.7277565 -0.2601792 -0.2320283 0.1402753 0.1499616 0.2773391 0.2914232 0.3033244 0.3507510 0.3601387 0.3639368 0.3675678 0.4220845 0.4388475 0.4442616 0.4502855 0.4572828 0.5331810 0.5350742 0.7717640 0.8593234 0.8714760 0.9513470 0.9834322 1.0090805 1.0195748 1.0697205 1.0789743 1.2481368 1.2613260 1.3899335 1.4493897 1.4636653 1.5135424 1.5169229 1.6205264 1.6240046 1.6305045 1.6442341 1.7045508 1.7660355 1.7955526 1.8310957 1.8531693 1.8767893 1.9866334 1.9976028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 387.087 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.120 125.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.050 44.239 Mflops Seclr4(Backtransform (CPU)) : 0.110 60.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 10.5 K= 0.04762 0.00000 0.04762 12 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200436 -3.4200432 -3.4145153 -3.4145134 -3.4124277 -3.4112253 -2.0542711 -2.0435070 -2.0434885 -2.0434421 -2.0434291 -2.0430587 -2.0429410 -2.0426971 -2.0424829 -2.0421210 -2.0420105 -0.7355475 -0.7300777 -0.7294607 -0.3684740 -0.2425367 0.1335433 0.2499642 0.2645495 0.2665078 0.3125488 0.3402275 0.3424609 0.4184431 0.4221192 0.4631844 0.4808350 0.4809893 0.5131784 0.6128460 0.6771918 0.6805798 0.7224395 0.7428668 0.8551041 0.8851599 0.8909172 0.9371954 0.9510946 0.9561147 1.1321208 1.1888418 1.1920430 1.2129270 1.2596933 1.2699895 1.4185199 1.4212490 1.4471107 1.4477557 1.4768232 1.5315970 1.5805312 1.7965588 1.8842219 1.8971602 1.9378136 1.9684156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 394.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.660 163.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.660 37.557 Mflops Seclr4(Backtransform (CPU)) : 0.040 167.962 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 11.6 K= 0.09524 0.04762 0.04762 13 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200734 -3.4197712 -3.4147896 -3.4144912 -3.4124005 -3.4112505 -2.0542037 -2.0434996 -2.0434721 -2.0434663 -2.0434432 -2.0430861 -2.0429308 -2.0426877 -2.0425083 -2.0421076 -2.0420893 -0.7351288 -0.7316857 -0.7298409 -0.3634086 -0.2427094 0.1396828 0.2525283 0.2564891 0.2677939 0.3159281 0.3275092 0.3419161 0.4192500 0.4217721 0.4599087 0.4689014 0.4744507 0.5217723 0.5933389 0.6464579 0.7053002 0.7181309 0.7751151 0.8557041 0.8884100 0.9144266 0.9431330 0.9480355 0.9815309 1.1241599 1.1399824 1.1721207 1.1950369 1.2390370 1.2682589 1.4368628 1.4405162 1.4515110 1.5008941 1.5184833 1.5551921 1.6302994 1.7518043 1.8262385 1.8825682 1.9073948 1.9841426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.560 160.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.920 140.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.830 36.566 Mflops Seclr4(Backtransform (CPU)) : 0.070 95.387 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 12.4 K= 0.14286 0.09524 0.04762 14 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201307 -3.4192534 -3.4153114 -3.4144477 -3.4123472 -3.4112987 -2.0540731 -2.0435044 -2.0434764 -2.0434495 -2.0434270 -2.0430729 -2.0429223 -2.0426832 -2.0424971 -2.0421011 -2.0420731 -0.7343487 -0.7340956 -0.7310840 -0.3537529 -0.2428941 0.1508966 0.2417620 0.2586337 0.2706985 0.3044144 0.3215486 0.3409542 0.4199237 0.4209179 0.4539327 0.4554038 0.4631686 0.5290484 0.5718715 0.6154076 0.7069206 0.7398481 0.8017025 0.8654892 0.8962957 0.9351024 0.9571041 0.9598933 1.0125102 1.0944451 1.1080311 1.1228069 1.2027399 1.2106299 1.2745872 1.4436111 1.4622901 1.4947696 1.5373173 1.5951398 1.6161403 1.6861818 1.7018925 1.7657980 1.7991791 1.9378224 1.9675225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 657 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 657 128 allocate hpanel 0.6 MB dimensions 657 128 allocate spanelus 0.6 MB dimensions 657 128 allocate slen 0.6 MB dimensions 657 128 allocate x2 0.6 MB dimensions 657 128 allocate legendre 8.3 MB dimensions 657 13 128 allocate al,bl (row) 0.2 MB dimensions 657 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 657 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 556.065 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.020 140.393 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.160 46.339 Mflops Seclr4(Backtransform (CPU)) : 0.080 86.330 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 10.4 K= 0.19048 0.14286 0.04762 15 MATRIX SIZE 657 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202112 -3.4185379 -3.4160409 -3.4143868 -3.4122735 -3.4113667 -2.0538893 -2.0435174 -2.0435063 -2.0434801 -2.0434284 -2.0430580 -2.0429360 -2.0426945 -2.0424932 -2.0421156 -2.0421108 -0.7369697 -0.7333014 -0.7329957 -0.3404049 -0.2428311 0.1641176 0.2267196 0.2658445 0.2748229 0.2767953 0.3284407 0.3385791 0.4174089 0.4192580 0.4441922 0.4462720 0.4494776 0.5332156 0.5528496 0.5906787 0.6924242 0.7739439 0.8144359 0.8737619 0.9073408 0.9258647 0.9574509 0.9994739 1.0273447 1.0751092 1.1129883 1.1185272 1.1983732 1.2159101 1.2826245 1.4331241 1.4555219 1.5386827 1.6196917 1.6429163 1.6608133 1.6993175 1.7179046 1.7317365 1.7374774 1.9072218 1.9972909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.4 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.550 167.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 444.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.210 70.606 Mflops Seclr4(Backtransform (CPU)) : 0.080 86.085 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 6.5 K= 0.23810 0.19048 0.04762 16 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203064 -3.4176846 -3.4169087 -3.4143133 -3.4121844 -3.4114461 -2.0536626 -2.0435394 -2.0435137 -2.0434420 -2.0434079 -2.0430091 -2.0428945 -2.0426874 -2.0424762 -2.0421285 -2.0420489 -0.7398953 -0.7353488 -0.7321180 -0.3246090 -0.2422623 0.1709662 0.2204931 0.2442359 0.2789802 0.2799930 0.3343547 0.3359423 0.4093000 0.4146476 0.4335484 0.4382707 0.4400579 0.5349773 0.5363063 0.5741966 0.6737007 0.7950701 0.8283011 0.8600227 0.9102063 0.9143486 0.9254017 1.0189571 1.0845143 1.1052233 1.1255837 1.1704274 1.2016934 1.2363531 1.2854591 1.4043797 1.4227636 1.5743506 1.6198690 1.6370231 1.7014525 1.7270272 1.7432324 1.7470867 1.8234964 1.8539864 1.9858601 1.9993368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 315.661 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.800 152.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.980 40.776 Mflops Seclr4(Backtransform (CPU)) : 0.280 24.520 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 11.4 K= 0.28571 0.23810 0.04762 17 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204090 -3.4178403 -3.4167759 -3.4142344 -3.4120885 -3.4115332 -2.0534104 -2.0435720 -2.0435185 -2.0434618 -2.0434066 -2.0429525 -2.0428596 -2.0426737 -2.0424571 -2.0421694 -2.0419707 -0.7425265 -0.7379101 -0.7309284 -0.3078764 -0.2410407 0.1646067 0.2153217 0.2307130 0.2855767 0.2916560 0.3292520 0.3428775 0.3974251 0.4060153 0.4199597 0.4313085 0.4389179 0.5202903 0.5352889 0.5661036 0.6461277 0.7958205 0.8422659 0.8520488 0.8616402 0.9040167 0.9414486 1.0594404 1.1415248 1.1473463 1.1634243 1.2155174 1.2361198 1.2680809 1.2809204 1.3608074 1.3699884 1.5623464 1.6078722 1.6413497 1.7248351 1.7621778 1.7959503 1.8140196 1.8478649 1.9225704 1.9335438 1.9864154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 468.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.090 127.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.430 37.765 Mflops Seclr4(Backtransform (CPU)) : 0.040 171.079 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 11.8 K= 0.33333 0.28571 0.04762 18 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205091 -3.4187536 -3.4158887 -3.4141570 -3.4119950 -3.4116177 -2.0531531 -2.0435960 -2.0435102 -2.0434610 -2.0434416 -2.0428820 -2.0428060 -2.0426553 -2.0424206 -2.0421684 -2.0418539 -0.7446311 -0.7404439 -0.7298441 -0.2918602 -0.2392082 0.1549321 0.1897080 0.2472012 0.2911478 0.3021877 0.3277844 0.3481697 0.3851036 0.3950512 0.4078820 0.4267010 0.4399498 0.5039148 0.5346997 0.5618435 0.6079639 0.7924330 0.8145474 0.8438008 0.8839122 0.8978637 0.9604332 1.1022157 1.1622851 1.1926748 1.2196633 1.2268087 1.2783576 1.2922122 1.3063748 1.3221268 1.3426590 1.5341791 1.6306061 1.6681042 1.7148395 1.7589363 1.8280965 1.8755606 1.8937471 1.9044277 1.9494206 1.9760379 1.9861746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 604.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 190.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 105.772 Mflops Seclr4(Backtransform (CPU)) : 0.080 85.293 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 5.1 K= 0.38095 0.33333 0.04762 19 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205981 -3.4195697 -3.4151025 -3.4140898 -3.4119122 -3.4116927 -2.0529159 -2.0436471 -2.0435736 -2.0435023 -2.0434601 -2.0428548 -2.0428031 -2.0426319 -2.0424057 -2.0421877 -2.0417424 -0.7461083 -0.7427452 -0.7289484 -0.2781306 -0.2370197 0.1489525 0.1686981 0.2620257 0.2960401 0.3020502 0.3390424 0.3507633 0.3742517 0.3839802 0.3990157 0.4254768 0.4415053 0.4875423 0.5330273 0.5550009 0.5648130 0.7867364 0.8016815 0.8615701 0.8836734 0.9207550 0.9788170 1.1158493 1.1573675 1.2076052 1.2204618 1.2352679 1.2800127 1.3077834 1.3368676 1.3825899 1.4106642 1.5182849 1.6660762 1.6950674 1.7038489 1.7287336 1.8121783 1.8609302 1.8810731 1.8918576 1.9327130 1.9464435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 379.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 291.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.360 65.210 Mflops Seclr4(Backtransform (CPU)) : 0.050 133.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 6.5 K= 0.42857 0.38095 0.04762 20 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206679 -3.4202091 -3.4144841 -3.4140363 -3.4118479 -3.4117498 -2.0527200 -2.0436835 -2.0436105 -2.0434988 -2.0434203 -2.0427957 -2.0427945 -2.0426370 -2.0424043 -2.0421969 -2.0416744 -0.7469512 -0.7446489 -0.7282906 -0.2678676 -0.2348999 0.1478844 0.1531773 0.2718974 0.2968324 0.2998275 0.3509645 0.3559370 0.3659820 0.3741167 0.3969462 0.4282204 0.4429495 0.4718446 0.5152535 0.5371900 0.5454628 0.7788267 0.8175909 0.8781291 0.8924900 0.9516775 0.9929981 1.0867120 1.1169835 1.1539897 1.2349551 1.2428473 1.3336228 1.3572580 1.3887157 1.4440186 1.5011309 1.5131190 1.6685895 1.6826338 1.7179727 1.7387539 1.7422352 1.8285560 1.8429046 1.8633884 1.8904719 1.9901482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 714.610 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 179.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.530 52.529 Mflops Seclr4(Backtransform (CPU)) : 0.080 83.427 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 8.2 K= 0.47619 0.42857 0.04762 21 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207126 -3.4206194 -3.4140907 -3.4140015 -3.4118076 -3.4117884 -2.0525921 -2.0437016 -2.0436870 -2.0435032 -2.0434269 -2.0427539 -2.0427426 -2.0426289 -2.0424133 -2.0421998 -2.0416094 -0.7472057 -0.7460474 -0.7278935 -0.2616552 -0.2333468 0.1436737 0.1497432 0.2762812 0.2925889 0.3021562 0.3506142 0.3603715 0.3659284 0.3668980 0.4098527 0.4348203 0.4439228 0.4573803 0.4759111 0.5349227 0.5373289 0.7748273 0.8457949 0.8745641 0.9304031 0.9786531 0.9994295 1.0421934 1.0744653 1.1069784 1.2471179 1.2534681 1.3746882 1.4201223 1.4359239 1.4936370 1.5218111 1.5918687 1.6313264 1.6475138 1.6731619 1.7169410 1.7740268 1.7964358 1.8286313 1.8559822 1.8691956 1.9749693 1.9905388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 367.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 304.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.570 46.607 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.014 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 8.7 K= 0.52381 0.47619 0.04762 22 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207602 -3.4207288 -3.4139894 -3.4139589 -3.4118025 -3.4117936 -2.0525503 -2.0437272 -2.0437199 -2.0435080 -2.0434449 -2.0427626 -2.0427387 -2.0426492 -2.0424298 -2.0422280 -2.0416181 -0.7469396 -0.7468659 -0.7277613 -0.2595954 -0.2327743 0.1404736 0.1509968 0.2771999 0.2910189 0.3029575 0.3506220 0.3586588 0.3634715 0.3680059 0.4321868 0.4427022 0.4442199 0.4459559 0.4467095 0.5343475 0.5345536 0.7735913 0.8629620 0.8733311 0.9552260 0.9858958 1.0083358 1.0086958 1.0606392 1.0836062 1.2518335 1.2572166 1.3876060 1.4513394 1.4656652 1.5154923 1.5351140 1.5982649 1.6237725 1.6421411 1.6538499 1.7018123 1.7489112 1.7978996 1.8287158 1.8644881 1.8832665 1.9673558 1.9843986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.470 196.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.530 181.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.970 46.369 Mflops Seclr4(Backtransform (CPU)) : 0.160 42.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 10.1 K= 0.09524 0.00000 0.09524 23 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199562 -3.4199483 -3.4146156 -3.4146051 -3.4124076 -3.4112445 -2.0542213 -2.0435148 -2.0434818 -2.0434633 -2.0434412 -2.0431089 -2.0429501 -2.0427016 -2.0425010 -2.0421301 -2.0420670 -0.7352563 -0.7317180 -0.7293125 -0.3643046 -0.2432635 0.1388962 0.2513415 0.2593206 0.2665841 0.3152773 0.3319284 0.3406587 0.4192488 0.4217680 0.4606485 0.4731197 0.4737884 0.5216316 0.5945346 0.6745771 0.6767426 0.7167631 0.7742698 0.8484357 0.8915754 0.9118888 0.9389892 0.9548573 0.9722950 1.1203382 1.1601501 1.1686861 1.1958650 1.2486151 1.2700199 1.4239075 1.4279538 1.4766870 1.4786718 1.5166513 1.5540603 1.6163975 1.7553416 1.8331015 1.8967346 1.9043261 1.9785981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 366.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 156.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.330 43.958 Mflops Seclr4(Backtransform (CPU)) : 0.070 98.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 10.4 K= 0.14286 0.04762 0.09524 24 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199965 -3.4195518 -3.4150137 -3.4145753 -3.4123662 -3.4112816 -2.0541258 -2.0435034 -2.0434745 -2.0434422 -2.0434405 -2.0430855 -2.0429365 -2.0426960 -2.0425072 -2.0421315 -2.0421047 -0.7346643 -0.7342027 -0.7296040 -0.3569513 -0.2435483 0.1476191 0.2466159 0.2567664 0.2681865 0.3148329 0.3201131 0.3391390 0.4193423 0.4217211 0.4558499 0.4603473 0.4657469 0.5310175 0.5719861 0.6432147 0.7038926 0.7147438 0.8057384 0.8498930 0.8945075 0.9409348 0.9467537 0.9552762 1.0035573 1.1010726 1.1171333 1.1520165 1.1745675 1.2265006 1.2676567 1.4394477 1.4642678 1.4832481 1.5383996 1.5635450 1.5912706 1.6710766 1.7096837 1.7777612 1.8407506 1.9206929 1.9702391 1.9985421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 398.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.840 149.253 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.180 44.764 Mflops Seclr4(Backtransform (CPU)) : 0.090 76.285 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 10.3 K= 0.19048 0.09524 0.09524 25 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200655 -3.4189276 -3.4156447 -3.4145217 -3.4123020 -3.4113404 -2.0539734 -2.0435126 -2.0434899 -2.0434513 -2.0434102 -2.0430625 -2.0429216 -2.0426862 -2.0424910 -2.0421117 -2.0420900 -0.7371863 -0.7337534 -0.7307746 -0.3454644 -0.2437827 0.1601108 0.2319194 0.2620590 0.2716222 0.2901755 0.3266776 0.3374643 0.4177471 0.4212489 0.4478529 0.4487874 0.4548238 0.5371014 0.5524063 0.6142732 0.6948840 0.7467825 0.8258314 0.8614511 0.8993404 0.9376062 0.9602469 0.9849186 1.0309700 1.0839200 1.0970317 1.1071690 1.1874836 1.2194043 1.2737475 1.4441022 1.4727259 1.5232382 1.5855663 1.6272236 1.6528370 1.6762429 1.7166710 1.7397780 1.7655265 1.9243457 1.9781267 1.9910097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.420 218.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.670 165.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.240 39.812 Mflops Seclr4(Backtransform (CPU)) : 0.100 67.808 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 11.4 K= 0.23810 0.14286 0.09524 26 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201539 -3.4181333 -3.4164518 -3.4144531 -3.4122195 -3.4114148 -2.0537745 -2.0435299 -2.0435034 -2.0434490 -2.0433915 -2.0430281 -2.0428998 -2.0426838 -2.0424840 -2.0421237 -2.0420740 -0.7402629 -0.7326685 -0.7326198 -0.3309179 -0.2437023 0.1708801 0.2204151 0.2555738 0.2760081 0.2771609 0.3338337 0.3346937 0.4122127 0.4180652 0.4380726 0.4407232 0.4438210 0.5371344 0.5394927 0.5910970 0.6792671 0.7759208 0.8369553 0.8643881 0.9043804 0.9312018 0.9420918 0.9979265 1.0682645 1.0791071 1.1015711 1.1435675 1.2075021 1.2263306 1.2808900 1.4258835 1.4435375 1.5652119 1.6208976 1.6550929 1.6790697 1.6964072 1.7314063 1.7519274 1.7738883 1.8748200 1.9882757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 372.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.220 219.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.690 76.286 Mflops Seclr4(Backtransform (CPU)) : 0.060 112.673 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 6.2 K= 0.28571 0.19048 0.09524 27 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202529 -3.4173609 -3.4172424 -3.4143756 -3.4121259 -3.4114994 -2.0535412 -2.0435543 -2.0435110 -2.0434497 -2.0433679 -2.0429552 -2.0428550 -2.0426691 -2.0424457 -2.0421291 -2.0420161 -0.7430674 -0.7349529 -0.7314874 -0.3146939 -0.2430930 0.1695195 0.2226153 0.2300469 0.2815487 0.2864796 0.3299782 0.3415695 0.4016151 0.4109299 0.4275234 0.4331434 0.4390873 0.5243585 0.5393382 0.5754808 0.6576018 0.7891028 0.8472125 0.8527381 0.8902906 0.9143415 0.9315249 1.0227653 1.1072877 1.1185288 1.1318819 1.2038995 1.2340066 1.2512472 1.2826305 1.3903156 1.3913916 1.5720199 1.6186211 1.6392624 1.6945300 1.7613782 1.7746402 1.7948626 1.8337460 1.8646220 1.9685361 1.9961226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1128.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.970 137.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.100 39.684 Mflops Seclr4(Backtransform (CPU)) : 0.080 86.338 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 11.2 K= 0.33333 0.23810 0.09524 28 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203558 -3.4182944 -3.4163342 -3.4142968 -3.4120312 -3.4115863 -2.0532928 -2.0436025 -2.0435114 -2.0434714 -2.0434058 -2.0429101 -2.0428439 -2.0426666 -2.0424146 -2.0421333 -2.0419262 -0.7453225 -0.7374934 -0.7303770 -0.2983878 -0.2418826 0.1598649 0.2018488 0.2398497 0.2871093 0.2978681 0.3263714 0.3477231 0.3890449 0.4008317 0.4160884 0.4275122 0.4391078 0.5106723 0.5376526 0.5671570 0.6260520 0.7902883 0.8326128 0.8441741 0.8764752 0.9116903 0.9494703 1.0641998 1.1317855 1.1647203 1.1757125 1.2547222 1.2639771 1.2815486 1.3029736 1.3347285 1.3570223 1.5406685 1.6260918 1.6537290 1.7191769 1.7688301 1.7895865 1.8574988 1.8892509 1.9203661 1.9319885 1.9442495 1.9900930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.5 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 533.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 134.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.190 44.298 Mflops Seclr4(Backtransform (CPU)) : 0.110 62.031 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 10.5 K= 0.38095 0.28571 0.09524 29 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204513 -3.4191684 -3.4154876 -3.4142235 -3.4119430 -3.4116666 -2.0530504 -2.0436426 -2.0435457 -2.0434752 -2.0434447 -2.0428665 -2.0428251 -2.0426551 -2.0424092 -2.0421643 -2.0418157 -0.7468688 -0.7400374 -0.7294161 -0.2836380 -0.2401781 0.1519929 0.1795538 0.2558804 0.2921720 0.3025793 0.3312559 0.3512709 0.3772785 0.3899028 0.4063152 0.4251694 0.4404483 0.4953805 0.5344413 0.5606273 0.5872886 0.7901124 0.8063675 0.8498772 0.8868339 0.9160749 0.9735138 1.0975237 1.1476171 1.1957188 1.1996649 1.2488520 1.2757825 1.2883485 1.3350742 1.3634721 1.3889528 1.5195590 1.6467318 1.6828044 1.7117243 1.7359881 1.8084033 1.8531120 1.8835839 1.8922124 1.9594676 1.9711582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.420 210.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 349.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.470 54.786 Mflops Seclr4(Backtransform (CPU)) : 0.090 74.651 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 7.7 K= 0.42857 0.33333 0.09524 30 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205305 -3.4199039 -3.4147768 -3.4141622 -3.4118687 -3.4117338 -2.0528369 -2.0436747 -2.0436044 -2.0434819 -2.0434330 -2.0428049 -2.0427938 -2.0426408 -2.0423955 -2.0421820 -2.0417069 -0.7476625 -0.7424011 -0.7286668 -0.2718488 -0.2382568 0.1490777 0.1620916 0.2680295 0.2960332 0.2991926 0.3459018 0.3518606 0.3678517 0.3796461 0.4007044 0.4268447 0.4419903 0.4799273 0.5242688 0.5501136 0.5539527 0.7877814 0.8041002 0.8743034 0.8853692 0.9349304 0.9955954 1.0938266 1.1245552 1.1804762 1.2157285 1.2402111 1.2945395 1.3190147 1.3844727 1.4226011 1.4734858 1.5148533 1.6695708 1.6845914 1.7116995 1.7271730 1.7427741 1.8238726 1.8572393 1.8871427 1.9378254 1.9906629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 418.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 149.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.490 54.109 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 8.5 K= 0.47619 0.38095 0.09524 31 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205886 -3.4204352 -3.4142657 -3.4141183 -3.4118150 -3.4117826 -2.0526786 -2.0437010 -2.0436628 -2.0434861 -2.0434311 -2.0427806 -2.0427767 -2.0426376 -2.0424158 -2.0421994 -2.0416726 -0.7477447 -0.7444432 -0.7281605 -0.2638826 -0.2365329 0.1501137 0.1504366 0.2742846 0.2940197 0.2996005 0.3508463 0.3575406 0.3637330 0.3710188 0.4044027 0.4322876 0.4431950 0.4654706 0.4935404 0.5404721 0.5418999 0.7821952 0.8272707 0.8819044 0.9083594 0.9576513 1.0066466 1.0630682 1.0789475 1.1386543 1.2316184 1.2504494 1.3373252 1.3769721 1.4225216 1.4713180 1.5281576 1.5661443 1.6345961 1.6675699 1.7023492 1.7108442 1.7502544 1.7933085 1.8367039 1.8740395 1.8947363 1.9657195 1.9916283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 869.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.600 163.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.770 60.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 7.5 K= 0.52381 0.42857 0.09524 32 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207132 -3.4206182 -3.4140951 -3.4140006 -3.4118085 -3.4117875 -2.0525947 -2.0437129 -2.0437040 -2.0434902 -2.0434339 -2.0427594 -2.0427410 -2.0426402 -2.0424150 -2.0422186 -2.0416463 -0.7471876 -0.7460612 -0.7279074 -0.2599566 -0.2354873 0.1441299 0.1527044 0.2758611 0.2913787 0.3012503 0.3503306 0.3562375 0.3652209 0.3677884 0.4219398 0.4399560 0.4434696 0.4528497 0.4608208 0.5351738 0.5387255 0.7795825 0.8541760 0.8797204 0.9393627 0.9757961 0.9992292 1.0254890 1.0613335 1.1048867 1.2398281 1.2603105 1.3710479 1.4187893 1.4553521 1.4932593 1.5575235 1.5932251 1.6321420 1.6379749 1.6782475 1.7016276 1.7676595 1.7794931 1.8287865 1.8707872 1.8855792 1.9444150 1.9662158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 320.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 236.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.520 65.117 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 7.0 K= 1.04762 0.95238 0.09524 33 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200888 -3.4199358 -3.4146211 -3.4144710 -3.4124216 -3.4112315 -2.0542538 -2.0435073 -2.0434883 -2.0434578 -2.0434391 -2.0430525 -2.0429468 -2.0426965 -2.0424950 -2.0421248 -2.0420578 -0.7354635 -0.7301425 -0.7299061 -0.3668353 -0.2431401 0.1358237 0.2503527 0.2621313 0.2671814 0.3133873 0.3363175 0.3429596 0.4189883 0.4218998 0.4623692 0.4763426 0.4806042 0.5154624 0.6091699 0.6574583 0.6974420 0.7170674 0.7534136 0.8519884 0.8922613 0.8964709 0.9382265 0.9479076 0.9656328 1.1291795 1.1598581 1.1941414 1.2047574 1.2607613 1.2764066 1.4157743 1.4351274 1.4366012 1.4718136 1.4903788 1.5408105 1.5957526 1.7776200 1.8658338 1.8959436 1.9171197 1.9629569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 401.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.120 130.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.100 52.050 Mflops Seclr4(Backtransform (CPU)) : 0.060 115.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 9.5 K= 0.14286 0.00000 0.14286 34 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198118 -3.4197908 -3.4147766 -3.4147551 -3.4123730 -3.4112758 -2.0541439 -2.0435093 -2.0434751 -2.0434449 -2.0434384 -2.0431152 -2.0429478 -2.0427022 -2.0425143 -2.0421340 -2.0421105 -0.7348032 -0.7342474 -0.7290797 -0.3575932 -0.2444499 0.1473169 0.2473553 0.2572172 0.2669102 0.3190547 0.3196561 0.3376723 0.4186542 0.4226459 0.4564924 0.4633686 0.4653828 0.5323744 0.5725485 0.6660034 0.6834830 0.7098217 0.8075511 0.8401302 0.8961522 0.9389934 0.9438478 0.9601147 0.9969558 1.0994192 1.1354209 1.1451891 1.1789598 1.2283610 1.2693583 1.4364201 1.4467100 1.5134554 1.5167313 1.5578201 1.5920951 1.6634780 1.7059909 1.7860416 1.8477524 1.9110430 1.9755416 1.9943028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 421.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.690 164.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.810 97.444 Mflops Seclr4(Backtransform (CPU)) : 0.040 173.229 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 5.8 K= 0.19048 0.04762 0.14286 35 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198597 -3.4192828 -3.4152886 -3.4147198 -3.4123196 -3.4113247 -2.0540278 -2.0435092 -2.0434998 -2.0434446 -2.0434092 -2.0430716 -2.0429339 -2.0426993 -2.0424978 -2.0421359 -2.0421045 -0.7373725 -0.7340607 -0.7292965 -0.3482666 -0.2449183 0.1578551 0.2355184 0.2600966 0.2688438 0.3001577 0.3257919 0.3350190 0.4170001 0.4231823 0.4502785 0.4516887 0.4566624 0.5421426 0.5518079 0.6402910 0.6922462 0.7226602 0.8351473 0.8432878 0.8943416 0.9443871 0.9566782 0.9787554 1.0316756 1.0833871 1.1048652 1.1290156 1.1547008 1.2144725 1.2772345 1.4465585 1.4875495 1.5134226 1.5749794 1.6095706 1.6215592 1.6773573 1.7161573 1.7443567 1.7975227 1.9313578 1.9569552 1.9789952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 173.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.890 53.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 8.5 K= 0.23810 0.09524 0.14286 36 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199383 -3.4185650 -3.4160143 -3.4146575 -3.4122450 -3.4113923 -2.0538623 -2.0435246 -2.0435045 -2.0434508 -2.0433602 -2.0430363 -2.0428998 -2.0426811 -2.0424707 -2.0421166 -2.0420895 -0.7406246 -0.7330879 -0.7303993 -0.3353882 -0.2453105 0.1696787 0.2219771 0.2599742 0.2726597 0.2816769 0.3324369 0.3332788 0.4133318 0.4214330 0.4410347 0.4424075 0.4471195 0.5362601 0.5469347 0.6134346 0.6803444 0.7548041 0.8490719 0.8552442 0.8913797 0.9432028 0.9559888 0.9939756 1.0603865 1.0722509 1.0920627 1.1239544 1.1768603 1.2213149 1.2894839 1.4344895 1.4793705 1.5435443 1.6127882 1.6310791 1.6826848 1.7019482 1.7119528 1.7450227 1.7718343 1.9001899 1.9635145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 408.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.330 202.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.600 64.187 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 7.2 K= 0.28571 0.14286 0.14286 37 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200321 -3.4177120 -3.4168823 -3.4145825 -3.4121566 -3.4114723 -2.0536583 -2.0435381 -2.0435012 -2.0434437 -2.0433383 -2.0429891 -2.0428605 -2.0426694 -2.0424584 -2.0421322 -2.0420530 -0.7436273 -0.7322112 -0.7319909 -0.3201842 -0.2453825 0.1733888 0.2179122 0.2412193 0.2774880 0.2838118 0.3290550 0.3410022 0.4049205 0.4156695 0.4330705 0.4344073 0.4395862 0.5253238 0.5471376 0.5915424 0.6633450 0.7766277 0.8502364 0.8616235 0.8983033 0.9241754 0.9424642 0.9947627 1.0787699 1.0907014 1.1143966 1.1797859 1.2139874 1.2384365 1.3011667 1.4018357 1.4244752 1.5778974 1.6172262 1.6578848 1.6614768 1.7414126 1.7643758 1.7829431 1.8110778 1.8579968 1.9677706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 392.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.900 142.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.310 49.401 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.048 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 9.5 K= 0.33333 0.19048 0.14286 38 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201345 -3.4178134 -3.4168017 -3.4145036 -3.4120618 -3.4115598 -2.0534295 -2.0435975 -2.0435182 -2.0434543 -2.0433583 -2.0429401 -2.0428506 -2.0426660 -2.0424362 -2.0421413 -2.0419852 -0.7460614 -0.7345013 -0.7309047 -0.3041462 -0.2449730 0.1651934 0.2115988 0.2348531 0.2828294 0.2935241 0.3253958 0.3479669 0.3927568 0.4066991 0.4237800 0.4278853 0.4378396 0.5153524 0.5444177 0.5766237 0.6386970 0.7833898 0.8390817 0.8635552 0.8817673 0.9215204 0.9419428 1.0201110 1.1049082 1.1284388 1.1458291 1.2422115 1.2534517 1.2736875 1.3070342 1.3587819 1.3775946 1.5557049 1.6244958 1.6478856 1.6930460 1.7771326 1.7937255 1.8301841 1.8618263 1.8787969 1.9263668 1.9715859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.4 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 392.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 347.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.740 53.579 Mflops Seclr4(Backtransform (CPU)) : 0.080 86.338 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 7.8 K= 0.38095 0.23810 0.14286 39 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202338 -3.4187269 -3.4159137 -3.4144271 -3.4119691 -3.4116446 -2.0531953 -2.0436465 -2.0435247 -2.0434660 -2.0433933 -2.0428633 -2.0428385 -2.0426553 -2.0423930 -2.0421398 -2.0419101 -0.7477198 -0.7370600 -0.7299214 -0.2889063 -0.2440492 0.1560504 0.1904047 0.2499009 0.2878594 0.3009568 0.3259948 0.3525187 0.3803529 0.3962997 0.4144524 0.4245506 0.4387756 0.5027303 0.5396255 0.5674629 0.6058535 0.7842730 0.8263575 0.8434578 0.8839413 0.9295385 0.9637534 1.0573367 1.1316377 1.1600355 1.1703404 1.2547688 1.2797741 1.2922958 1.3346237 1.3594260 1.3796417 1.5244333 1.6308260 1.6666820 1.7152685 1.7487581 1.8004530 1.8331394 1.8783848 1.9025336 1.9460101 1.9711799 1.9894781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.4 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 449.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.230 120.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.410 48.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 10.0 K= 0.42857 0.28571 0.14286 40 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203220 -3.4195397 -3.4151264 -3.4143577 -3.4118878 -3.4117201 -2.0529765 -2.0436725 -2.0435813 -2.0434718 -2.0434272 -2.0428200 -2.0428131 -2.0426541 -2.0423886 -2.0421463 -2.0417992 -0.7485230 -0.7396813 -0.7291185 -0.2760205 -0.2427059 0.1513929 0.1721599 0.2636199 0.2918066 0.3002857 0.3362470 0.3536098 0.3699566 0.3860155 0.4074209 0.4255383 0.4403716 0.4881958 0.5303740 0.5580859 0.5727341 0.7875999 0.8066430 0.8589518 0.8890499 0.9332911 0.9940769 1.0783458 1.1319141 1.1768950 1.1858776 1.2281676 1.2813286 1.3128828 1.3704466 1.4120147 1.4522728 1.5156289 1.6477264 1.6889350 1.6922599 1.7326038 1.7459133 1.8166778 1.8664001 1.8997831 1.9669705 1.9866924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.3 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 364.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.330 197.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.520 77.329 Mflops Seclr4(Backtransform (CPU)) : 0.090 75.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 6.2 K= 0.47619 0.33333 0.14286 41 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203902 -3.4201799 -3.4145076 -3.4143031 -3.4118235 -3.4117786 -2.0527954 -2.0436759 -2.0436383 -2.0434642 -2.0434314 -2.0427883 -2.0427830 -2.0426431 -2.0423953 -2.0421439 -2.0416994 -0.7484949 -0.7421911 -0.7285342 -0.2666497 -0.2411512 0.1517851 0.1586939 0.2716990 0.2936334 0.2976238 0.3487413 0.3523683 0.3636571 0.3767399 0.4058367 0.4304124 0.4418380 0.4741429 0.5082628 0.5468718 0.5529750 0.7909282 0.8099191 0.8860282 0.8917419 0.9448158 1.0127837 1.0650346 1.0973393 1.1577889 1.2048163 1.2351651 1.3152751 1.3384197 1.4064150 1.4602469 1.5254956 1.5477687 1.6422832 1.6679016 1.6916793 1.7019383 1.7461940 1.7831615 1.8424112 1.8992223 1.9393914 1.9715579 1.9975313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1456.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.470 178.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.270 55.746 Mflops Seclr4(Backtransform (CPU)) : 0.080 84.480 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 7.9 K= 0.52381 0.38095 0.14286 42 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205892 -3.4204349 -3.4142689 -3.4141149 -3.4118154 -3.4117828 -2.0526787 -2.0436945 -2.0436770 -2.0434708 -2.0434190 -2.0427834 -2.0427714 -2.0426440 -2.0423970 -2.0421917 -2.0416754 -0.7477317 -0.7444476 -0.7281831 -0.2612262 -0.2397978 0.1504912 0.1548618 0.2736640 0.2919686 0.2987272 0.3504920 0.3525634 0.3653672 0.3697093 0.4141996 0.4370176 0.4426457 0.4620234 0.4788166 0.5379449 0.5459862 0.7878150 0.8360434 0.8881956 0.9198532 0.9583419 1.0019468 1.0508123 1.0620724 1.1267850 1.2161449 1.2610622 1.3444137 1.3861576 1.4242067 1.4849181 1.5586948 1.5939711 1.6310456 1.6525544 1.6831536 1.6996539 1.7573467 1.7763271 1.8309067 1.8759172 1.9109415 1.9362404 1.9674512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.5 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 414.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 237.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.460 53.853 Mflops Seclr4(Backtransform (CPU)) : 0.040 170.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 7.8 K= 0.57143 0.42857 0.14286 43 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207296 -3.4204493 -3.4142578 -3.4139816 -3.4118290 -3.4117680 -2.0526387 -2.0437032 -2.0436966 -2.0434765 -2.0434293 -2.0427642 -2.0427406 -2.0426419 -2.0424046 -2.0422197 -2.0416753 -0.7464969 -0.7461784 -0.7280665 -0.2594994 -0.2392400 0.1477513 0.1566049 0.2734219 0.2909739 0.2996444 0.3499900 0.3519379 0.3663476 0.3678896 0.4271414 0.4363446 0.4436071 0.4587077 0.4601497 0.5343990 0.5444000 0.7866111 0.8538247 0.8868069 0.9326021 0.9616753 1.0073045 1.0146622 1.0662323 1.1116561 1.2200389 1.2725507 1.3610649 1.3959257 1.4596819 1.4689833 1.5668518 1.5923562 1.6287689 1.6522168 1.6912594 1.7378777 1.7431694 1.7642016 1.8359266 1.8556300 1.9066116 1.9338110 1.9454272 1.9740937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 392.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 265.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.480 48.278 Mflops Seclr4(Backtransform (CPU)) : 0.050 133.955 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 8.8 K= 1.04762 0.90476 0.14286 44 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200730 -3.4197710 -3.4147893 -3.4144914 -3.4124007 -3.4112504 -2.0542037 -2.0435027 -2.0434724 -2.0434564 -2.0434424 -2.0430824 -2.0429304 -2.0426904 -2.0425058 -2.0421126 -2.0420877 -0.7351874 -0.7316833 -0.7298405 -0.3624882 -0.2441416 0.1414956 0.2505214 0.2579876 0.2676568 0.3159154 0.3274614 0.3417459 0.4197633 0.4217143 0.4599196 0.4690964 0.4746738 0.5218908 0.5949204 0.6465571 0.7021103 0.7129928 0.7773534 0.8469732 0.8996598 0.9164692 0.9389858 0.9497870 0.9824515 1.1173924 1.1310546 1.1806006 1.1889620 1.2463394 1.2841379 1.4220335 1.4395823 1.4578358 1.5020467 1.5291489 1.5655354 1.6301402 1.7392756 1.8250822 1.8658800 1.9145843 1.9634586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.6 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 493.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.600 175.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.940 75.847 Mflops Seclr4(Backtransform (CPU)) : 0.050 139.433 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 6.8 K= 0.19048 0.00000 0.19048 45 MATRIX SIZE 655 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196140 -3.4195785 -3.4149960 -3.4149600 -3.4123255 -3.4113195 -2.0540467 -2.0435112 -2.0434960 -2.0434306 -2.0434163 -2.0430883 -2.0429412 -2.0427005 -2.0425113 -2.0421428 -2.0421357 -0.7374393 -0.7341962 -0.7287823 -0.3486835 -0.2460820 0.1579605 0.2361083 0.2601483 0.2676806 0.3038402 0.3254753 0.3335607 0.4160879 0.4247534 0.4507872 0.4541832 0.4562935 0.5445450 0.5526909 0.6563999 0.6839366 0.7126899 0.8320388 0.8389421 0.8922413 0.9379186 0.9600094 0.9797896 1.0291266 1.0859248 1.1153210 1.1319229 1.1593954 1.2031630 1.2826071 1.4580391 1.4585405 1.5424035 1.5594995 1.5934651 1.6179013 1.6851462 1.7091874 1.7490361 1.8060378 1.9125687 1.9665152 1.9846284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.5 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1160.188 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.570 108.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.140 72.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.457 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 7.8 K= 0.23810 0.04762 0.19048 46 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196646 -3.4189688 -3.4156095 -3.4149220 -3.4122608 -3.4113783 -2.0539189 -2.0435223 -2.0435121 -2.0434449 -2.0433527 -2.0430578 -2.0429173 -2.0426973 -2.0424785 -2.0421560 -2.0421198 -0.7408665 -0.7333845 -0.7289487 -0.3377982 -0.2468584 0.1688409 0.2231536 0.2606710 0.2700401 0.2885435 0.3298365 0.3327682 0.4133235 0.4243730 0.4433802 0.4439758 0.4478892 0.5361255 0.5544087 0.6355340 0.6778585 0.7364440 0.8368835 0.8597215 0.8847878 0.9438574 0.9530546 1.0045607 1.0559988 1.0797174 1.1088722 1.1166834 1.1477260 1.1957550 1.3050896 1.4445562 1.5092941 1.5171703 1.6017880 1.6165151 1.6539078 1.7011402 1.7211169 1.7419555 1.7950616 1.9223045 1.9421177 1.9877164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 484.025 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.390 198.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.820 76.319 Mflops Seclr4(Backtransform (CPU)) : 0.070 96.869 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 6.5 K= 0.28571 0.09524 0.19048 47 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197524 -3.4181744 -3.4164136 -3.4148520 -3.4121791 -3.4114534 -2.0537504 -2.0435609 -2.0435064 -2.0434500 -2.0433155 -2.0430052 -2.0428906 -2.0426809 -2.0424613 -2.0421296 -2.0421215 -0.7440819 -0.7324069 -0.7300098 -0.3240525 -0.2475818 0.1758882 0.2141504 0.2497071 0.2741454 0.2843369 0.3266474 0.3408516 0.4075132 0.4200528 0.4351071 0.4360504 0.4400027 0.5254621 0.5574824 0.6114802 0.6645167 0.7628911 0.8462993 0.8701290 0.8806990 0.9385032 0.9507570 1.0015261 1.0624203 1.0716886 1.1049303 1.1653345 1.1870378 1.2099812 1.3278776 1.4105919 1.4567633 1.5631576 1.6079156 1.6446060 1.6853025 1.7144419 1.7324983 1.7818894 1.8116004 1.8879442 1.9434971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 350.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.670 163.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.810 62.733 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 7.8 K= 0.33333 0.14286 0.19048 48 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198503 -3.4173231 -3.4172818 -3.4147740 -3.4120870 -3.4115388 -2.0535519 -2.0435939 -2.0435130 -2.0434478 -2.0433197 -2.0429550 -2.0428612 -2.0426728 -2.0424416 -2.0421422 -2.0420556 -0.7467297 -0.7317967 -0.7313810 -0.3088001 -0.2480381 0.1702915 0.2130307 0.2372127 0.2790842 0.2908823 0.3234145 0.3486108 0.3967482 0.4122159 0.4277677 0.4297249 0.4356075 0.5182709 0.5549860 0.5911466 0.6457513 0.7744860 0.8412733 0.8767820 0.9004886 0.9093692 0.9485795 0.9962105 1.0788638 1.0956255 1.1269251 1.2232160 1.2289227 1.2532441 1.3360423 1.3754795 1.3991202 1.5691282 1.6270947 1.6446024 1.6632033 1.7823320 1.7872490 1.8137880 1.8271340 1.8699437 1.9303044 1.9769002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.5 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 376.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.330 203.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.130 87.438 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.048 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 5.8 K= 0.38095 0.19048 0.19048 49 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199507 -3.4182545 -3.4163717 -3.4146937 -3.4119921 -3.4116261 -2.0533371 -2.0436250 -2.0435167 -2.0434661 -2.0433484 -2.0429037 -2.0428553 -2.0426662 -2.0424211 -2.0421512 -2.0419717 -0.7485566 -0.7341033 -0.7304215 -0.2936027 -0.2480867 0.1605261 0.1987468 0.2457387 0.2840016 0.2983501 0.3222631 0.3543523 0.3840602 0.4027439 0.4216242 0.4233930 0.4359959 0.5095272 0.5491940 0.5768775 0.6193469 0.7764229 0.8378429 0.8574318 0.8824251 0.9405929 0.9555000 1.0161304 1.1047215 1.1248241 1.1491163 1.2500568 1.2722504 1.2958688 1.3226423 1.3743625 1.3878148 1.5363886 1.6201701 1.6552989 1.6998431 1.7626814 1.8023480 1.8195296 1.8603734 1.8857885 1.9364133 1.9582208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 420.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 420.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.490 64.265 Mflops Seclr4(Backtransform (CPU)) : 0.080 83.721 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 6.4 K= 0.42857 0.23810 0.19048 50 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200447 -3.4191261 -3.4155238 -3.4146178 -3.4119044 -3.4117071 -2.0531240 -2.0436484 -2.0435499 -2.0434655 -2.0433764 -2.0428367 -2.0428184 -2.0426507 -2.0423898 -2.0421343 -2.0418544 -0.7494423 -0.7367297 -0.7296045 -0.2800866 -0.2476459 0.1543901 0.1816117 0.2593640 0.2878898 0.3001362 0.3282793 0.3563640 0.3727298 0.3928719 0.4145413 0.4236668 0.4377064 0.4970074 0.5395558 0.5663698 0.5898073 0.7780439 0.8254383 0.8483173 0.8857253 0.9475390 0.9869430 1.0472477 1.1269117 1.1348451 1.1733637 1.2258257 1.2706842 1.3150367 1.3680941 1.4074954 1.4357835 1.5199121 1.6211107 1.6698447 1.7079886 1.7223694 1.7590434 1.8018030 1.8691254 1.9081069 1.9595680 1.9772739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 346.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 262.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.320 47.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 8.6 K= 0.47619 0.28571 0.19048 51 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201234 -3.4198598 -3.4148120 -3.4145547 -3.4118306 -3.4117751 -2.0529352 -2.0436630 -2.0435948 -2.0434509 -2.0434064 -2.0428054 -2.0427994 -2.0426362 -2.0423919 -2.0421275 -2.0417432 -0.7493853 -0.7394844 -0.7289792 -0.2697024 -0.2466381 0.1537111 0.1677706 0.2688654 0.2901761 0.2979449 0.3388834 0.3549025 0.3649868 0.3834921 0.4106350 0.4283396 0.4395762 0.4835156 0.5214660 0.5547398 0.5677224 0.7853182 0.8116096 0.8694638 0.8920875 0.9485929 1.0138331 1.0572058 1.1090451 1.1622865 1.1698450 1.2136046 1.2826173 1.3471630 1.3887251 1.4498456 1.5119301 1.5410283 1.6322375 1.6560779 1.6781881 1.6941276 1.7496933 1.7828506 1.8473871 1.9228608 1.9607893 1.9723064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.4 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 357.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.790 143.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.220 55.147 Mflops Seclr4(Backtransform (CPU)) : 0.200 33.371 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 8.4 K= 0.52381 0.33333 0.19048 52 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203905 -3.4201797 -3.4145089 -3.4143010 -3.4118232 -3.4117777 -2.0527957 -2.0436602 -2.0436363 -2.0434350 -2.0434207 -2.0428017 -2.0427839 -2.0426423 -2.0423789 -2.0421406 -2.0417234 -0.7484834 -0.7421927 -0.7285629 -0.2632877 -0.2451516 0.1571445 0.1583649 0.2712045 0.2912592 0.2969615 0.3454723 0.3525830 0.3635454 0.3753701 0.4127852 0.4344712 0.4411571 0.4721304 0.4963380 0.5432374 0.5564357 0.7933609 0.8181313 0.8898333 0.9037460 0.9539365 1.0074030 1.0525746 1.0835277 1.1394580 1.1907360 1.2327557 1.3288821 1.3616209 1.4002408 1.4796993 1.5467495 1.5925309 1.6265794 1.6513515 1.6712716 1.6942557 1.7549154 1.7675220 1.8246452 1.9065618 1.9274255 1.9458847 1.9897782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 346.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.840 141.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.990 43.337 Mflops Seclr4(Backtransform (CPU)) : 0.080 85.225 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 10.2 K= 0.57143 0.38095 0.19048 53 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206681 -3.4202098 -3.4144850 -3.4140350 -3.4118489 -3.4117510 -2.0527218 -2.0436883 -2.0436713 -2.0434421 -2.0434249 -2.0427941 -2.0427532 -2.0426617 -2.0423803 -2.0421559 -2.0417013 -0.7469033 -0.7446718 -0.7283578 -0.2605129 -0.2439271 0.1536305 0.1609014 0.2696583 0.2909074 0.2979679 0.3459154 0.3514387 0.3663903 0.3699231 0.4220448 0.4353851 0.4427978 0.4662079 0.4758095 0.5355112 0.5521616 0.7932836 0.8417311 0.8904048 0.9194274 0.9567563 1.0005417 1.0311183 1.0720403 1.1236319 1.1962692 1.2698821 1.3449313 1.3830402 1.4132971 1.4719339 1.5431262 1.6066214 1.6357000 1.6645724 1.7044516 1.7178155 1.7472466 1.7619979 1.8210665 1.8599028 1.9196564 1.9355845 1.9577934 1.9788806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 421.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.800 154.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.530 56.855 Mflops Seclr4(Backtransform (CPU)) : 0.090 75.806 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 8.6 K= 1.04762 0.85714 0.19048 54 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199964 -3.4195521 -3.4150137 -3.4145761 -3.4123669 -3.4112818 -2.0541259 -2.0435207 -2.0434760 -2.0434463 -2.0434402 -2.0430970 -2.0429441 -2.0427004 -2.0425059 -2.0421314 -2.0421080 -0.7347534 -0.7341885 -0.7296039 -0.3556615 -0.2454902 0.1500506 0.2445104 0.2583205 0.2680675 0.3145581 0.3200872 0.3387717 0.4184944 0.4232748 0.4558686 0.4605901 0.4660119 0.5311642 0.5744528 0.6441733 0.6936375 0.7161717 0.8064709 0.8401677 0.9018727 0.9372138 0.9475762 0.9576140 1.0024572 1.0959875 1.1177110 1.1619707 1.1696048 1.2353614 1.2826449 1.4269161 1.4573571 1.4887744 1.5372389 1.5755921 1.6043307 1.6629964 1.7016715 1.7856311 1.8238278 1.9140711 1.9635010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 394.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 186.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.190 86.586 Mflops Seclr4(Backtransform (CPU)) : 0.080 83.981 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 6.0 K= 1.09524 0.90476 0.19048 55 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201330 -3.4195367 -3.4150252 -3.4144370 -3.4123807 -3.4112687 -2.0541526 -2.0435175 -2.0434590 -2.0434543 -2.0434508 -2.0430572 -2.0429396 -2.0427005 -2.0424935 -2.0421316 -2.0420816 -0.7349289 -0.7319004 -0.7310538 -0.3580643 -0.2452688 0.1472407 0.2467603 0.2577188 0.2691682 0.3175678 0.3179534 0.3417904 0.4210335 0.4210730 0.4576891 0.4629059 0.4709834 0.5239815 0.5910935 0.6251507 0.7008745 0.7258277 0.7875057 0.8477767 0.9094509 0.9287831 0.9437175 0.9439959 0.9975500 1.1026194 1.1167013 1.1659265 1.1871830 1.2322274 1.3055490 1.4150633 1.4619877 1.4669141 1.5062550 1.5742200 1.5899758 1.6513814 1.7158698 1.7984294 1.8344933 1.9240645 1.9488319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.4 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 490.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.960 142.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.350 44.667 Mflops Seclr4(Backtransform (CPU)) : 0.100 69.504 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 10.6 K= 0.23810 0.00000 0.23810 56 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193656 -3.4193137 -3.4152676 -3.4152156 -3.4122659 -3.4113739 -2.0539383 -2.0435296 -2.0435111 -2.0434290 -2.0433470 -2.0430723 -2.0429370 -2.0426965 -2.0424832 -2.0421518 -2.0421200 -0.7409489 -0.7335180 -0.7284466 -0.3380350 -0.2481789 0.1693385 0.2227514 0.2615759 0.2690809 0.2911758 0.3283805 0.3326257 0.4125938 0.4263659 0.4437297 0.4466911 0.4467750 0.5376559 0.5575071 0.6473738 0.6725820 0.7288175 0.8250825 0.8643909 0.8801703 0.9362292 0.9491317 1.0140499 1.0554055 1.0824030 1.1204772 1.1354797 1.1403427 1.1771959 1.3106415 1.4500491 1.4873123 1.5326406 1.5937348 1.6080521 1.6375746 1.7190431 1.7200492 1.7314570 1.8133479 1.9069426 1.9685926 1.9752775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 384.955 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.850 149.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.210 51.256 Mflops Seclr4(Backtransform (CPU)) : 0.080 86.349 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 9.4 K= 0.28571 0.04762 0.23810 57 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194180 -3.4186187 -3.4159674 -3.4151766 -3.4121923 -3.4114419 -2.0538094 -2.0435445 -2.0435169 -2.0434357 -2.0433083 -2.0430507 -2.0429101 -2.0426827 -2.0424709 -2.0421502 -2.0421174 -0.7443734 -0.7326881 -0.7285927 -0.3260963 -0.2494451 0.1773780 0.2113464 0.2549106 0.2719252 0.2867708 0.3238813 0.3408481 0.4090079 0.4237870 0.4355044 0.4367478 0.4405342 0.5264559 0.5667543 0.6303919 0.6623269 0.7511712 0.8312271 0.8612383 0.8897835 0.9302755 0.9502689 1.0257682 1.0596719 1.0714575 1.1093782 1.1576446 1.1672667 1.1772600 1.3453855 1.4201926 1.4807036 1.5352543 1.6001257 1.6404169 1.6752763 1.7034210 1.7213722 1.7786931 1.8399179 1.9133800 1.9323996 1.9993862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.3 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1017.130 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.300 211.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.250 58.587 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.375 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 7.7 K= 0.33333 0.09524 0.23810 58 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195105 -3.4177649 -3.4168336 -3.4151003 -3.4121053 -3.4115231 -2.0536476 -2.0435762 -2.0435112 -2.0434594 -2.0432828 -2.0429685 -2.0428904 -2.0426750 -2.0424372 -2.0421226 -2.0421027 -0.7472548 -0.7317702 -0.7296430 -0.3120825 -0.2507278 0.1746888 0.2081269 0.2443682 0.2763096 0.2903943 0.3204225 0.3493294 0.4009737 0.4169597 0.4274636 0.4322029 0.4337234 0.5206515 0.5672663 0.6093483 0.6479282 0.7660542 0.8377423 0.8722967 0.8938280 0.9197191 0.9461989 1.0154647 1.0552335 1.0744268 1.1199206 1.1918192 1.2119849 1.2337827 1.3641595 1.3834964 1.4230419 1.5643897 1.6072161 1.6525329 1.6618078 1.7487030 1.7658030 1.8018358 1.8524997 1.8904945 1.9282841 1.9588976 1.9994276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.5 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 372.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 132.185 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.900 51.852 Mflops Seclr4(Backtransform (CPU)) : 0.340 19.884 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 9.5 K= 0.38095 0.14286 0.23810 59 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196094 -3.4177620 -3.4168514 -3.4150188 -3.4120106 -3.4116107 -2.0534626 -2.0436115 -2.0435186 -2.0434482 -2.0432874 -2.0429242 -2.0428647 -2.0426678 -2.0424280 -2.0421153 -2.0420486 -0.7492985 -0.7314441 -0.7308714 -0.2974394 -0.2518191 0.1648299 0.2018484 0.2456625 0.2811421 0.2964236 0.3185797 0.3564093 0.3887381 0.4086468 0.4218308 0.4266485 0.4320983 0.5158043 0.5617476 0.5906219 0.6275673 0.7684423 0.8379826 0.8802861 0.8885735 0.9242587 0.9466989 1.0103293 1.0731213 1.0968353 1.1382021 1.2217668 1.2629517 1.3006880 1.3135634 1.3845416 1.4115853 1.5414933 1.6235399 1.6488368 1.6740699 1.7793543 1.7902483 1.7941190 1.8552364 1.8705523 1.9438390 1.9594415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 259.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.970 59.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 7.1 K= 0.42857 0.19048 0.23810 60 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197069 -3.4186729 -3.4159617 -3.4149391 -3.4119187 -3.4116962 -2.0532690 -2.0436357 -2.0435260 -2.0434614 -2.0433175 -2.0428712 -2.0428535 -2.0426597 -2.0423945 -2.0421275 -2.0419412 -0.7503372 -0.7338106 -0.7300828 -0.2837764 -0.2525031 0.1575260 0.1885209 0.2565482 0.2852028 0.2990716 0.3218010 0.3598297 0.3765483 0.3996599 0.4200649 0.4212335 0.4338994 0.5067599 0.5525347 0.5763045 0.6024985 0.7690467 0.8422282 0.8503306 0.8819023 0.9528557 0.9776487 1.0210324 1.0926174 1.1126724 1.1628165 1.2263525 1.2728900 1.2938730 1.3593714 1.4174684 1.4309025 1.5269461 1.6052281 1.6553357 1.7021071 1.7329204 1.7604141 1.7797803 1.8707050 1.8973518 1.9613888 1.9833857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 961.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.330 195.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.850 59.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 7.3 K= 0.47619 0.23810 0.23810 61 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197931 -3.4194843 -3.4151718 -3.4148683 -3.4118377 -3.4117715 -2.0530863 -2.0436520 -2.0435631 -2.0434582 -2.0433574 -2.0428252 -2.0428152 -2.0426338 -2.0423791 -2.0421129 -2.0418349 -0.7503351 -0.7365532 -0.7294561 -0.2727777 -0.2524002 0.1557672 0.1758031 0.2662271 0.2873789 0.2978460 0.3298670 0.3588221 0.3673664 0.3907350 0.4158461 0.4254769 0.4363331 0.4942519 0.5361693 0.5639591 0.5816235 0.7726022 0.8263867 0.8571136 0.8869598 0.9610956 1.0081997 1.0430278 1.0996716 1.1281173 1.1690673 1.2087355 1.2582362 1.3342370 1.4013401 1.4319427 1.4959661 1.5421186 1.6039993 1.6558180 1.6629222 1.6979800 1.7449471 1.7831199 1.8539074 1.9351648 1.9474470 1.9803380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 711.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.350 189.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.490 52.604 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 8.0 K= 0.52381 0.28571 0.23810 62 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201226 -3.4198606 -3.4148124 -3.4145535 -3.4118311 -3.4117742 -2.0529344 -2.0436528 -2.0436012 -2.0434420 -2.0433922 -2.0428121 -2.0427900 -2.0426399 -2.0423812 -2.0421203 -2.0417470 -0.7493746 -0.7394833 -0.7290134 -0.2659681 -0.2509267 0.1592301 0.1662718 0.2690577 0.2888202 0.2968097 0.3368656 0.3556686 0.3633752 0.3823878 0.4150995 0.4317287 0.4389353 0.4830902 0.5134268 0.5512466 0.5688213 0.7831668 0.8179304 0.8782580 0.8957546 0.9632449 1.0096212 1.0492135 1.0984746 1.1398032 1.1674776 1.2024551 1.2888706 1.3660714 1.3962610 1.4663154 1.5298088 1.5814909 1.6189130 1.6276095 1.6744374 1.6817329 1.7425034 1.7818514 1.8297939 1.9126477 1.9316216 1.9670486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 943.852 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 184.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.180 54.982 Mflops Seclr4(Backtransform (CPU)) : 0.070 94.747 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 7.7 K= 0.57143 0.33333 0.23810 63 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205308 -3.4199039 -3.4147764 -3.4141599 -3.4118688 -3.4117336 -2.0528351 -2.0436577 -2.0436189 -2.0434285 -2.0434080 -2.0428065 -2.0427881 -2.0426421 -2.0423817 -2.0421411 -2.0417034 -0.7476267 -0.7424058 -0.7287535 -0.2632313 -0.2486444 0.1605277 0.1649133 0.2658687 0.2901643 0.2970862 0.3392122 0.3533503 0.3645571 0.3754641 0.4193318 0.4342885 0.4416320 0.4766106 0.4938119 0.5395684 0.5619685 0.7938331 0.8262434 0.8894236 0.9050615 0.9659122 0.9985165 1.0372482 1.0886477 1.1312120 1.1740681 1.2355071 1.3324799 1.3692555 1.3921677 1.4684586 1.5199822 1.6041432 1.6243633 1.6763192 1.6975390 1.7000702 1.7528205 1.7609549 1.8013440 1.8884708 1.9062710 1.9575799 1.9843695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1066.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 246.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.750 50.577 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.402 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 7.9 K= 0.61905 0.38095 0.23810 64 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206712 -3.4199188 -3.4147643 -3.4140264 -3.4118811 -3.4117200 -2.0528019 -2.0436889 -2.0436264 -2.0434200 -2.0434154 -2.0428090 -2.0427687 -2.0426418 -2.0423782 -2.0421590 -2.0417117 -0.7456983 -0.7447235 -0.7286683 -0.2626240 -0.2475829 0.1586313 0.1677792 0.2636069 0.2903674 0.2976173 0.3392917 0.3526680 0.3663600 0.3721264 0.4244860 0.4325336 0.4424570 0.4752269 0.4857963 0.5344821 0.5598624 0.7960200 0.8399068 0.8837756 0.9096716 0.9683657 0.9992323 1.0285902 1.0759056 1.1306120 1.1750309 1.2668554 1.3284205 1.3884050 1.3909894 1.4498004 1.5119085 1.6135848 1.6475368 1.6768327 1.7174678 1.7322163 1.7348513 1.7512960 1.8099316 1.8551059 1.9182569 1.9450884 1.9656702 1.9883088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 374.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 270.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.820 77.735 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.166 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 6.1 K= 1.04762 0.80952 0.23810 65 MATRIX SIZE 655 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198600 -3.4192832 -3.4152886 -3.4147204 -3.4123194 -3.4113250 -2.0540279 -2.0435348 -2.0434952 -2.0434378 -2.0433967 -2.0430811 -2.0429430 -2.0427020 -2.0424779 -2.0421363 -2.0421077 -0.7373678 -0.7341477 -0.7292962 -0.3467091 -0.2471585 0.1605893 0.2336589 0.2615089 0.2688336 0.2996186 0.3257226 0.3344257 0.4154526 0.4255256 0.4503190 0.4521429 0.4570402 0.5421275 0.5553126 0.6426632 0.6807619 0.7248751 0.8331963 0.8347169 0.8924350 0.9369341 0.9581596 0.9825579 1.0270507 1.0880102 1.1153074 1.1423704 1.1515184 1.2261252 1.2867844 1.4316568 1.4792367 1.5156538 1.5710582 1.6090536 1.6244708 1.6794926 1.7152695 1.7593503 1.7871428 1.9105588 1.9595465 1.9988026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1307.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 398.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.85714 0.23810 66 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201309 -3.4192542 -3.4153121 -3.4144476 -3.4123475 -3.4112990 -2.0540735 -2.0435181 -2.0434620 -2.0434492 -2.0434420 -2.0430745 -2.0429230 -2.0426894 -2.0424946 -2.0421076 -2.0421036 -0.7345241 -0.7340595 -0.7310823 -0.3512687 -0.2465873 0.1555811 0.2390948 0.2604695 0.2702947 0.3043440 0.3215354 0.3395304 0.4190292 0.4229972 0.4539776 0.4557485 0.4636891 0.5292558 0.5765890 0.6188825 0.6886846 0.7374798 0.8055147 0.8471522 0.9076296 0.9361706 0.9500232 0.9627916 1.0075078 1.0961013 1.1123328 1.1411294 1.1828287 1.2279291 1.3144231 1.4112004 1.4728456 1.4876716 1.5375213 1.6181202 1.6227322 1.6499306 1.7147361 1.7687154 1.8075948 1.9165113 1.9430588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1307.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 446.545 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.28571 0.00000 0.28571 67 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190709 -3.4190022 -3.4155860 -3.4155169 -3.4121965 -3.4114379 -2.0538297 -2.0435419 -2.0435254 -2.0434153 -2.0433031 -2.0430413 -2.0429144 -2.0426852 -2.0424654 -2.0421767 -2.0421083 -0.7444704 -0.7328143 -0.7281023 -0.3262097 -0.2508141 0.1786424 0.2090117 0.2579090 0.2712294 0.2877616 0.3224538 0.3408025 0.4088254 0.4260158 0.4356628 0.4366220 0.4414558 0.5289747 0.5700999 0.6406744 0.6574395 0.7463454 0.8198319 0.8548948 0.8962075 0.9246612 0.9386859 1.0369247 1.0580722 1.0866851 1.1325504 1.1483376 1.1594442 1.1683671 1.3491795 1.4214734 1.4836655 1.5183266 1.5954009 1.6297577 1.6648119 1.7055576 1.7206987 1.7853914 1.8595934 1.9081089 1.9658235 1.9740613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1307.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1961.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 425.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.04762 0.28571 68 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191239 -3.4182378 -3.4163568 -3.4154777 -3.4121158 -3.4115136 -2.0537087 -2.0435633 -2.0435150 -2.0434353 -2.0432604 -2.0430011 -2.0429007 -2.0426743 -2.0424491 -2.0421607 -2.0421250 -0.7475881 -0.7320329 -0.7282596 -0.3138031 -0.2528023 0.1781316 0.2024967 0.2507723 0.2746152 0.2911891 0.3174570 0.3498280 0.4044678 0.4207570 0.4271589 0.4285238 0.4360650 0.5235924 0.5772449 0.6273549 0.6459297 0.7594918 0.8251811 0.8547142 0.9062254 0.9086222 0.9508900 1.0292947 1.0577881 1.0721834 1.1247292 1.1602938 1.1929204 1.2275484 1.3783718 1.3894083 1.4431181 1.5491552 1.5856061 1.6295291 1.6877198 1.7278340 1.7475543 1.8128563 1.8757847 1.9145529 1.9238779 1.9433583 1.9956446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 647.852 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1943.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 431.901 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 0.38095 0.09524 0.28571 69 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192182 -3.4173441 -3.4172625 -3.4153963 -3.4120245 -3.4116000 -2.0535619 -2.0435992 -2.0435158 -2.0434526 -2.0432490 -2.0429488 -2.0428965 -2.0426661 -2.0424413 -2.0421355 -2.0420997 -0.7498789 -0.7312361 -0.7293338 -0.3001747 -0.2548964 0.1684684 0.1998804 0.2495207 0.2792497 0.2959829 0.3145569 0.3582539 0.3942779 0.4133433 0.4202491 0.4255882 0.4312085 0.5217028 0.5741285 0.6090551 0.6307844 0.7618152 0.8333935 0.8727216 0.8978361 0.9140517 0.9422675 1.0266015 1.0489940 1.0832133 1.1345865 1.1887972 1.2482702 1.2866700 1.3278116 1.3920927 1.4371702 1.5323000 1.6102309 1.6437289 1.6755752 1.7522918 1.7745474 1.8117445 1.8459187 1.8846792 1.9404841 1.9569535 1.9920808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1898.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 292.945 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.42857 0.14286 0.28571 70 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193166 -3.4181911 -3.4164309 -3.4153141 -3.4119309 -3.4116867 -2.0533984 -2.0436202 -2.0435087 -2.0434592 -2.0432698 -2.0428996 -2.0428662 -2.0426518 -2.0423934 -2.0421326 -2.0420196 -0.7511283 -0.7311891 -0.7305118 -0.2868453 -0.2568007 0.1602551 0.1916884 0.2564188 0.2838032 0.2981314 0.3160279 0.3635732 0.3816325 0.4057206 0.4177593 0.4226613 0.4302533 0.5173139 0.5660207 0.5910617 0.6103313 0.7610048 0.8394327 0.8720649 0.8845093 0.9260241 0.9642942 1.0279208 1.0602278 1.0981484 1.1545714 1.2158995 1.2670250 1.2927107 1.3362810 1.4146959 1.4489350 1.5286537 1.5997731 1.6520923 1.6867233 1.7314816 1.7463691 1.7829944 1.8593681 1.8922036 1.9790147 1.9866888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1442.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1038.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 317.669 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.47619 0.19048 0.28571 71 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194077 -3.4190606 -3.4155808 -3.4152364 -3.4118435 -3.4117696 -2.0532339 -2.0436279 -2.0435311 -2.0434642 -2.0433110 -2.0428566 -2.0428249 -2.0426352 -2.0423861 -2.0421207 -2.0419093 -0.7512585 -0.7336552 -0.7299229 -0.2756263 -0.2578917 0.1574939 0.1815716 0.2645544 0.2865514 0.2969139 0.3220666 0.3637796 0.3709252 0.3978011 0.4191761 0.4216525 0.4326668 0.5070364 0.5531547 0.5744547 0.5920681 0.7624213 0.8438689 0.8497715 0.8841831 0.9502112 1.0051809 1.0327350 1.0707381 1.1086650 1.1760411 1.2018504 1.2557674 1.3033975 1.3956860 1.4313028 1.4835415 1.5466854 1.5923052 1.6334349 1.6601703 1.7143860 1.7296846 1.7766810 1.8584470 1.9173117 1.9669272 1.9961154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1435.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1723.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 396.130 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.52381 0.23810 0.28571 72 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197931 -3.4194851 -3.4151716 -3.4148680 -3.4118386 -3.4117713 -2.0530856 -2.0436374 -2.0435680 -2.0434518 -2.0433489 -2.0428279 -2.0428046 -2.0426375 -2.0423802 -2.0421216 -2.0418186 -0.7503247 -0.7365519 -0.7294927 -0.2690621 -0.2565216 0.1606561 0.1730554 0.2675407 0.2871469 0.2966111 0.3281916 0.3600557 0.3649930 0.3900182 0.4180311 0.4283473 0.4361269 0.4954897 0.5314223 0.5612719 0.5805225 0.7681192 0.8274006 0.8668641 0.8900981 0.9668910 1.0072875 1.0474282 1.0920703 1.1209150 1.1569826 1.2047209 1.2541264 1.3413433 1.4204411 1.4430014 1.5092055 1.5697730 1.5947663 1.6256841 1.6669202 1.6839260 1.7274329 1.7925722 1.8438355 1.9127381 1.9361670 1.9687392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 714.610 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1837.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 394.267 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.57143 0.28571 0.28571 73 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203212 -3.4195406 -3.4151249 -3.4143556 -3.4118881 -3.4117187 -2.0529735 -2.0436549 -2.0435913 -2.0434432 -2.0433796 -2.0428293 -2.0427946 -2.0426408 -2.0423812 -2.0421299 -2.0417661 -0.7484903 -0.7396789 -0.7292191 -0.2675854 -0.2526992 0.1667115 0.1684203 0.2632441 0.2884403 0.2973180 0.3314152 0.3560852 0.3642029 0.3826600 0.4197686 0.4326009 0.4399623 0.4883026 0.5116615 0.5476422 0.5728725 0.7806008 0.8234002 0.8848684 0.8941503 0.9740336 0.9977741 1.0386663 1.1055777 1.1295140 1.1612519 1.1995899 1.2947648 1.3514445 1.4139470 1.4549639 1.4975006 1.5917170 1.5932006 1.6658041 1.6873949 1.7058070 1.7427210 1.7809837 1.8082394 1.8791343 1.9120824 1.9691154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1242.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1863.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 440.366 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 0.61905 0.33333 0.28571 74 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205988 -3.4195698 -3.4151009 -3.4140886 -3.4119135 -3.4116916 -2.0529138 -2.0436645 -2.0436111 -2.0434297 -2.0434016 -2.0428333 -2.0428020 -2.0426428 -2.0423796 -2.0421522 -2.0417526 -0.7460393 -0.7427670 -0.7290882 -0.2676566 -0.2500189 0.1643642 0.1744000 0.2576851 0.2895096 0.2978988 0.3320910 0.3540905 0.3660476 0.3770417 0.4234959 0.4330789 0.4416412 0.4852199 0.5028547 0.5363546 0.5689119 0.7915881 0.8299689 0.8822651 0.8996973 0.9789892 0.9940822 1.0341421 1.0866026 1.1374232 1.1571554 1.2388911 1.3193500 1.3456829 1.4097090 1.4360210 1.4837119 1.6056920 1.6379919 1.6819129 1.7110896 1.7236091 1.7443613 1.7503064 1.7997562 1.8725027 1.9121364 1.9525632 1.9725852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1170.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 530.210 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 499.576 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.76190 0.28571 75 MATRIX SIZE 655 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196655 -3.4189694 -3.4156091 -3.4149227 -3.4122607 -3.4113785 -2.0539191 -2.0435416 -2.0435128 -2.0434308 -2.0433547 -2.0430666 -2.0429427 -2.0427019 -2.0424761 -2.0421650 -2.0421187 -0.7408580 -0.7334761 -0.7289485 -0.3360961 -0.2491706 0.1715775 0.2207469 0.2628814 0.2702082 0.2877541 0.3289939 0.3326654 0.4113751 0.4267513 0.4434532 0.4447504 0.4486640 0.5408835 0.5538333 0.6397865 0.6659839 0.7380796 0.8273674 0.8587707 0.8736167 0.9379710 0.9469407 1.0108045 1.0531273 1.0900632 1.1248779 1.1324494 1.1519699 1.2096088 1.3090819 1.4273543 1.5003334 1.5042074 1.5949091 1.6079882 1.6614312 1.6934670 1.7333092 1.7532266 1.7987733 1.9113611 1.9515846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1138.998 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1188.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 337.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.80952 0.28571 76 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200654 -3.4189269 -3.4156439 -3.4145218 -3.4123014 -3.4113400 -2.0539735 -2.0435313 -2.0434785 -2.0434391 -2.0433889 -2.0430599 -2.0429085 -2.0426919 -2.0424689 -2.0421172 -2.0420905 -0.7371758 -0.7339180 -0.7307719 -0.3424562 -0.2480812 0.1655477 0.2291931 0.2640799 0.2713623 0.2898466 0.3266338 0.3353468 0.4152018 0.4247255 0.4486051 0.4488840 0.4558418 0.5369864 0.5589450 0.6201273 0.6735886 0.7462572 0.8254907 0.8448409 0.8903600 0.9394899 0.9589076 0.9843166 1.0254499 1.0975313 1.1167301 1.1258850 1.1748936 1.2358614 1.3132120 1.4080180 1.4824980 1.5029847 1.5785684 1.6024407 1.6609515 1.6818226 1.7285173 1.7522381 1.7865090 1.9040469 1.9375340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 659.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1732.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 305.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.85714 0.28571 77 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202033 -3.4189133 -3.4156567 -3.4143837 -3.4123155 -3.4113277 -2.0539919 -2.0435205 -2.0434680 -2.0434560 -2.0434253 -2.0430747 -2.0429355 -2.0427057 -2.0424932 -2.0421220 -2.0420933 -0.7344938 -0.7340259 -0.7328491 -0.3446499 -0.2476997 0.1633320 0.2319472 0.2641480 0.2723067 0.2909563 0.3242804 0.3380636 0.4191630 0.4216131 0.4502462 0.4508034 0.4581962 0.5297445 0.5736169 0.6029859 0.6771052 0.7548825 0.8086740 0.8550914 0.9030207 0.9311612 0.9546196 0.9873927 1.0092732 1.1074016 1.1075557 1.1233362 1.1934675 1.2259091 1.3391939 1.3964452 1.4778900 1.4923228 1.5625664 1.6069184 1.6527849 1.6770519 1.7232668 1.7536937 1.8077160 1.8937708 1.9258414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 980.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1470.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 320.739 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.690 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.33333 0.00000 0.33333 78 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187364 -3.4186527 -3.4159415 -3.4158576 -3.4121191 -3.4115097 -2.0537295 -2.0435355 -2.0435102 -2.0434038 -2.0432401 -2.0429857 -2.0428938 -2.0426694 -2.0424443 -2.0421358 -2.0421135 -0.7476978 -0.7321481 -0.7277805 -0.3138516 -0.2541317 0.1805786 0.1979840 0.2550100 0.2741866 0.2913778 0.3159643 0.3499510 0.4053052 0.4233316 0.4261123 0.4270970 0.4376217 0.5275220 0.5802331 0.6384518 0.6402477 0.7562598 0.8153240 0.8455157 0.8997780 0.9187669 0.9379301 1.0268230 1.0784336 1.0837992 1.1299000 1.1531615 1.1867158 1.2293915 1.3770099 1.3899469 1.4461978 1.5324598 1.5784299 1.6081726 1.7005373 1.7186835 1.7495415 1.8265147 1.8930216 1.9083338 1.9326382 1.9395761 1.9991760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 704.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1830.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 425.775 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.38095 0.04762 0.33333 79 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187888 -3.4178363 -3.4167657 -3.4158187 -3.4120327 -3.4115937 -2.0536255 -2.0435900 -2.0435312 -2.0434235 -2.0432274 -2.0429770 -2.0429119 -2.0426681 -2.0424443 -2.0421520 -2.0421328 -0.7502461 -0.7314799 -0.7279789 -0.3016224 -0.2571006 0.1711222 0.1959465 0.2545443 0.2781259 0.2965224 0.3109866 0.3595040 0.3998666 0.4158083 0.4191144 0.4208334 0.4328908 0.5274603 0.5832495 0.6252174 0.6322217 0.7571689 0.8199156 0.8602420 0.8821808 0.9248949 0.9511133 1.0205517 1.0489144 1.0979416 1.1253978 1.1733794 1.2288294 1.2819986 1.3362872 1.3948943 1.4605641 1.5165713 1.5875855 1.6115156 1.7055449 1.7410716 1.7677760 1.8286576 1.8516485 1.8917594 1.9248750 1.9367876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1123.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1418.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 466.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.42857 0.09524 0.33333 80 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188834 -3.4176920 -3.4169208 -3.4157352 -3.4119399 -3.4116815 -2.0535006 -2.0436019 -2.0435160 -2.0434431 -2.0432338 -2.0429257 -2.0428871 -2.0426557 -2.0424207 -2.0421528 -2.0420859 -0.7517463 -0.7308553 -0.7291104 -0.2890792 -0.2601980 0.1621641 0.1916932 0.2588485 0.2830435 0.2982840 0.3105829 0.3670383 0.3878876 0.4100063 0.4148356 0.4190340 0.4298349 0.5277878 0.5762800 0.6107258 0.6149304 0.7545168 0.8333216 0.8734614 0.8785301 0.9235728 0.9508800 1.0277568 1.0443636 1.1037301 1.1423335 1.1974255 1.2696734 1.2875424 1.3215292 1.4134936 1.4604518 1.5279116 1.5817934 1.6527719 1.6781621 1.7200896 1.7370475 1.8148413 1.8506999 1.8828786 1.9630424 1.9765236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1271.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 460.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 395.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.578 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.47619 0.14286 0.33333 81 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189774 -3.4185990 -3.4160286 -3.4156533 -3.4118492 -3.4117682 -2.0533654 -2.0436203 -2.0435159 -2.0434629 -2.0432628 -2.0428880 -2.0428763 -2.0426429 -2.0424123 -2.0421531 -2.0420109 -0.7520747 -0.7310548 -0.7303384 -0.2780326 -0.2626572 0.1585028 0.1848064 0.2645605 0.2872897 0.2957294 0.3152378 0.3693174 0.3757657 0.4039311 0.4168795 0.4186525 0.4302480 0.5218340 0.5671449 0.5897967 0.5992330 0.7545465 0.8440110 0.8595064 0.8880595 0.9187357 0.9891526 1.0353852 1.0464594 1.1106034 1.1703883 1.1998042 1.2563863 1.2854878 1.3639655 1.4375740 1.4750275 1.5506817 1.5969362 1.6103936 1.6613464 1.7048322 1.7264711 1.7843720 1.8561541 1.9038223 1.9951364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 721.372 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1731.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 274.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.52381 0.19048 0.33333 82 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194077 -3.4190608 -3.4155801 -3.4152363 -3.4118449 -3.4117689 -2.0532338 -2.0436250 -2.0435266 -2.0434696 -2.0433038 -2.0428562 -2.0428139 -2.0426364 -2.0424048 -2.0421179 -2.0419124 -0.7512492 -0.7336540 -0.7299584 -0.2723266 -0.2614383 0.1611179 0.1781395 0.2668188 0.2875674 0.2956566 0.3203263 0.3651688 0.3684795 0.3974143 0.4189896 0.4242578 0.4334030 0.5102428 0.5505329 0.5719288 0.5899659 0.7571494 0.8386708 0.8577874 0.8905903 0.9437948 1.0044064 1.0464197 1.0641905 1.1177005 1.1608957 1.2109966 1.2399199 1.3104957 1.4072761 1.4374303 1.4902473 1.5631812 1.5814341 1.6232557 1.6561445 1.6918503 1.7195672 1.7927776 1.8535169 1.9163242 1.9461464 1.9718190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1230.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1174.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 304.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.57143 0.23810 0.33333 83 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200440 -3.4191271 -3.4155226 -3.4146166 -3.4119054 -3.4117058 -2.0531220 -2.0436344 -2.0435605 -2.0434514 -2.0433496 -2.0428432 -2.0428028 -2.0426395 -2.0424048 -2.0421279 -2.0418316 -0.7494126 -0.7367257 -0.7297117 -0.2728727 -0.2560280 0.1685414 0.1737327 0.2622522 0.2868697 0.2978716 0.3235595 0.3587344 0.3667614 0.3906921 0.4207207 0.4307104 0.4377772 0.5010028 0.5293803 0.5594303 0.5830676 0.7646897 0.8280369 0.8733062 0.8948389 0.9657220 0.9910203 1.0436657 1.1046291 1.1235427 1.1511336 1.2009049 1.2575330 1.3324594 1.4284954 1.4338061 1.4740978 1.5644043 1.5791817 1.6515687 1.6881308 1.7122953 1.7233311 1.7986628 1.8358534 1.8737708 1.9199463 1.9560247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1534.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 358.649 Mflops Seclr4(Backtransform (CPU)) : 0.140 48.124 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.61905 0.28571 0.33333 84 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204509 -3.4191697 -3.4154862 -3.4142222 -3.4119432 -3.4116658 -2.0530483 -2.0436416 -2.0435860 -2.0434319 -2.0433767 -2.0428549 -2.0428096 -2.0426443 -2.0424044 -2.0421497 -2.0418105 -0.7468167 -0.7400381 -0.7295779 -0.2742505 -0.2518533 0.1697239 0.1795517 0.2537829 0.2878611 0.2989187 0.3247639 0.3547166 0.3678062 0.3841581 0.4234839 0.4336199 0.4405929 0.4968054 0.5189408 0.5444976 0.5784310 0.7776322 0.8251341 0.8835083 0.8928243 0.9734367 0.9933236 1.0334710 1.1100056 1.1327655 1.1516711 1.2078853 1.2933359 1.3225531 1.4121419 1.4334060 1.4616673 1.5880347 1.6034158 1.6664332 1.6997775 1.7327540 1.7642788 1.7737056 1.7917913 1.8683311 1.9055761 1.9595999 1.9897061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1289.714 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1692.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 419.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.66667 0.33333 0.33333 85 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205920 -3.4191842 -3.4154745 -3.4140878 -3.4119572 -3.4116523 -2.0530223 -2.0436535 -2.0436092 -2.0434440 -2.0433919 -2.0428671 -2.0428261 -2.0426536 -2.0424105 -2.0421761 -2.0418015 -0.7443901 -0.7426991 -0.7295369 -0.2748079 -0.2503955 0.1689559 0.1843646 0.2492296 0.2885710 0.2989979 0.3249748 0.3533357 0.3693652 0.3806761 0.4250974 0.4343591 0.4409567 0.4947804 0.5206309 0.5345489 0.5767455 0.7853335 0.8252704 0.8775836 0.8983091 0.9800076 0.9827892 1.0530891 1.0830426 1.1394063 1.1503068 1.2341317 1.3005551 1.3143857 1.4016049 1.4306989 1.4535708 1.6029720 1.6457293 1.6666315 1.7069756 1.7211159 1.7402303 1.7450499 1.8226680 1.8756255 1.9169708 1.9594541 1.9699095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 653.869 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1830.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 475.541 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.71429 0.33333 86 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194185 -3.4186181 -3.4159674 -3.4151764 -3.4121925 -3.4114414 -2.0538093 -2.0435506 -2.0435171 -2.0434205 -2.0433049 -2.0430378 -2.0429092 -2.0426838 -2.0424602 -2.0421381 -2.0421104 -0.7443614 -0.7327744 -0.7285915 -0.3243823 -0.2516220 0.1803153 0.2070101 0.2588514 0.2722900 0.2859558 0.3227976 0.3407092 0.4068992 0.4253932 0.4356127 0.4372488 0.4426112 0.5328373 0.5650451 0.6367152 0.6499644 0.7512700 0.8234631 0.8510933 0.8826050 0.9241335 0.9415772 1.0296949 1.0652590 1.0857248 1.1277131 1.1717035 1.1771369 1.1927112 1.3450521 1.4056188 1.4561688 1.5216185 1.5891796 1.6351039 1.6701538 1.6972137 1.7370889 1.7992994 1.8422715 1.9235761 1.9410538 1.9950766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1301.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 506.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 387.744 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.76190 0.33333 87 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199387 -3.4185646 -3.4160141 -3.4146574 -3.4122452 -3.4113919 -2.0538624 -2.0435441 -2.0434869 -2.0434409 -2.0433492 -2.0430390 -2.0428834 -2.0426844 -2.0424583 -2.0421200 -2.0420842 -0.7406055 -0.7332608 -0.7303966 -0.3320845 -0.2498020 0.1754517 0.2178786 0.2635828 0.2726281 0.2810908 0.3297170 0.3331753 0.4097914 0.4247333 0.4425269 0.4428666 0.4489393 0.5447893 0.5460219 0.6220264 0.6568647 0.7549449 0.8404628 0.8446674 0.8674735 0.9450371 0.9541016 0.9967661 1.0599299 1.0860041 1.1194948 1.1478042 1.1795345 1.2428638 1.3181697 1.4000131 1.4628533 1.5151333 1.5934403 1.6198707 1.6704347 1.7071697 1.7480928 1.7690195 1.7809924 1.9047165 1.9344292 1.9970098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 494.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 490.266 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.344 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.80952 0.33333 88 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202110 -3.4185364 -3.4160385 -3.4143860 -3.4122718 -3.4113659 -2.0538886 -2.0435347 -2.0434624 -2.0434499 -2.0433709 -2.0430447 -2.0429179 -2.0426982 -2.0424482 -2.0421104 -2.0420880 -0.7369493 -0.7335304 -0.7329856 -0.3361487 -0.2488456 0.1722084 0.2238473 0.2679474 0.2735867 0.2774547 0.3284051 0.3344934 0.4149668 0.4212237 0.4449904 0.4463858 0.4523118 0.5332367 0.5609867 0.6012749 0.6618561 0.7654704 0.8159724 0.8587137 0.8853648 0.9346724 0.9621994 1.0009960 1.0325576 1.0879856 1.1092131 1.1475904 1.1965449 1.2378345 1.3477057 1.3855920 1.4584757 1.5108245 1.5891359 1.6049535 1.6647154 1.7040468 1.7396109 1.7609042 1.8078397 1.8698266 1.9171151 1.9926438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1772.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 305.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.38095 0.00000 0.38095 89 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183703 -3.4182737 -3.4163274 -3.4162306 -3.4120352 -3.4115901 -2.0536470 -2.0435561 -2.0435267 -2.0434039 -2.0432118 -2.0429539 -2.0429083 -2.0426556 -2.0424458 -2.0421460 -2.0421276 -0.7503677 -0.7315824 -0.7275101 -0.3016564 -0.2583412 0.1727521 0.1923643 0.2585324 0.2779230 0.2965543 0.3092561 0.3598831 0.4024395 0.4152209 0.4186004 0.4197643 0.4341742 0.5331377 0.5858164 0.6212217 0.6420438 0.7543704 0.8098201 0.8527298 0.8749156 0.9383496 0.9383534 1.0153116 1.0650052 1.1128928 1.1147155 1.1839452 1.2227481 1.2815805 1.3359485 1.3908962 1.4714297 1.4961847 1.5683575 1.5987718 1.7145732 1.7377101 1.7826827 1.8323453 1.8691619 1.8892067 1.9049729 1.9382162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1780.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 523.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.42857 0.04762 0.38095 90 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184180 -3.4174215 -3.4171856 -3.4161920 -3.4119452 -3.4116776 -2.0535652 -2.0435733 -2.0435215 -2.0434063 -2.0431980 -2.0429332 -2.0429099 -2.0426452 -2.0424346 -2.0421508 -2.0421371 -0.7521375 -0.7310814 -0.7277759 -0.2902920 -0.2625017 0.1631774 0.1902369 0.2624437 0.2824104 0.2996263 0.3057542 0.3695624 0.3949317 0.4092234 0.4122833 0.4162350 0.4304668 0.5371117 0.5839809 0.6088423 0.6363158 0.7500603 0.8176499 0.8606684 0.8696325 0.9385213 0.9503443 1.0154570 1.0433064 1.1168819 1.1284706 1.1970247 1.2649319 1.2792811 1.3192263 1.4158034 1.4606434 1.5286322 1.5560068 1.6330922 1.6732898 1.7213667 1.7650784 1.8326156 1.8533743 1.8775869 1.9392597 1.9482577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 630.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1764.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 405.531 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.09524 0.38095 91 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185109 -3.4181108 -3.4165061 -3.4161074 -3.4118530 -3.4117667 -2.0534685 -2.0435859 -2.0435128 -2.0434321 -2.0432172 -2.0429133 -2.0428777 -2.0426473 -2.0424190 -2.0421503 -2.0420811 -0.7527126 -0.7306663 -0.7289932 -0.2798120 -0.2663578 0.1587171 0.1861693 0.2662450 0.2878488 0.2955279 0.3093942 0.3748494 0.3817782 0.4074470 0.4127955 0.4142510 0.4295815 0.5373665 0.5740386 0.5982624 0.6171432 0.7486308 0.8371442 0.8610860 0.8727253 0.9256677 0.9640462 1.0281418 1.0378007 1.1310771 1.1476621 1.2004325 1.2574021 1.2864103 1.3327669 1.4339078 1.4689631 1.5482827 1.5940742 1.6042267 1.6540418 1.6896657 1.7376008 1.8122766 1.8563197 1.8911142 1.9752678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.4 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1254.165 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1097.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 428.252 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.52381 0.14286 0.38095 92 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189773 -3.4185990 -3.4160279 -3.4156528 -3.4118500 -3.4117672 -2.0533650 -2.0436025 -2.0435162 -2.0434671 -2.0432451 -2.0428932 -2.0428646 -2.0426420 -2.0424216 -2.0421446 -2.0420089 -0.7520668 -0.7310543 -0.7303690 -0.2754596 -0.2653472 0.1606330 0.1816352 0.2671311 0.2896166 0.2940486 0.3135138 0.3701647 0.3740971 0.4037224 0.4165208 0.4195830 0.4316925 0.5276552 0.5650756 0.5829164 0.6007370 0.7501536 0.8492743 0.8514387 0.8898775 0.9164548 0.9880325 1.0359959 1.0476196 1.1334689 1.1684669 1.1949149 1.2519559 1.2863599 1.3717555 1.4343197 1.4775348 1.5531778 1.5763999 1.6237894 1.6468933 1.6921013 1.7301055 1.7957875 1.8587148 1.8963743 1.9813755 1.9871528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1254.165 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 526.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 481.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.57143 0.19048 0.38095 93 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197072 -3.4186729 -3.4159613 -3.4149385 -3.4119201 -3.4116955 -2.0532687 -2.0436251 -2.0435282 -2.0434627 -2.0433065 -2.0428758 -2.0428094 -2.0426468 -2.0424077 -2.0421272 -2.0419288 -0.7503111 -0.7338071 -0.7301867 -0.2781961 -0.2588239 0.1681353 0.1784904 0.2625991 0.2862024 0.2982342 0.3164180 0.3612228 0.3719800 0.3985210 0.4200769 0.4284282 0.4355898 0.5154541 0.5468306 0.5724328 0.5920923 0.7540920 0.8354542 0.8621145 0.9006912 0.9391047 0.9781726 1.0487984 1.0731096 1.1350693 1.1532067 1.2264259 1.2299712 1.3075678 1.4042034 1.4227394 1.4538172 1.5494377 1.5690646 1.6469628 1.6957154 1.6995671 1.7215060 1.8103990 1.8471136 1.9047285 1.9142307 1.9483381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1248.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1048.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 339.345 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.61905 0.23810 0.38095 94 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202330 -3.4187271 -3.4159127 -3.4144252 -3.4119700 -3.4116433 -2.0531932 -2.0436346 -2.0435508 -2.0434479 -2.0433478 -2.0428663 -2.0428086 -2.0426391 -2.0424039 -2.0421387 -2.0418663 -0.7476750 -0.7370540 -0.7300931 -0.2811267 -0.2536210 0.1736729 0.1827291 0.2527927 0.2857908 0.3000909 0.3181263 0.3549018 0.3720310 0.3925413 0.4237292 0.4338280 0.4392170 0.5088423 0.5317383 0.5603291 0.5870470 0.7631319 0.8270016 0.8714708 0.9024609 0.9554906 0.9863576 1.0270421 1.1101691 1.1438504 1.1507648 1.2015745 1.2564874 1.3157762 1.3903688 1.4276668 1.4440825 1.5556647 1.5944138 1.6467226 1.6892716 1.7508839 1.7619429 1.7935877 1.8222423 1.8554599 1.9098639 1.9447233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1265.941 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1661.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 253.188 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.28571 0.38095 95 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205089 -3.4187555 -3.4158875 -3.4141573 -3.4119965 -3.4116159 -2.0531522 -2.0436321 -2.0435669 -2.0434434 -2.0433622 -2.0428887 -2.0428216 -2.0426560 -2.0424076 -2.0421573 -2.0418634 -0.7445568 -0.7404575 -0.7300569 -0.2827971 -0.2509264 0.1734871 0.1927835 0.2430523 0.2868884 0.2998146 0.3190205 0.3514897 0.3742237 0.3869479 0.4262507 0.4362460 0.4402195 0.5058077 0.5315833 0.5453183 0.5845302 0.7748534 0.8199122 0.8751169 0.9019950 0.9639075 0.9800542 1.0478435 1.1027016 1.1276292 1.1612698 1.2212964 1.2742529 1.2939383 1.3762605 1.4288059 1.4401940 1.5974874 1.6141078 1.6563623 1.6864214 1.7256028 1.7528431 1.7744092 1.8247891 1.8756529 1.9050508 1.9642000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1360.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 483.729 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.344 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.66667 0.38095 96 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191238 -3.4182378 -3.4163562 -3.4154773 -3.4121157 -3.4115136 -2.0537088 -2.0435661 -2.0435185 -2.0434187 -2.0432593 -2.0429988 -2.0428970 -2.0426689 -2.0424489 -2.0421401 -2.0421101 -0.7475746 -0.7321066 -0.7282588 -0.3121986 -0.2546937 0.1820614 0.1952581 0.2564250 0.2752022 0.2904760 0.3161373 0.3496719 0.4025086 0.4213938 0.4272640 0.4288894 0.4388389 0.5319930 0.5740299 0.6309065 0.6374116 0.7568683 0.8202449 0.8437072 0.8968828 0.9024159 0.9458849 1.0277025 1.0692996 1.0889584 1.1445419 1.1754293 1.2127593 1.2346211 1.3675813 1.3805781 1.4213896 1.5195034 1.5831794 1.6136164 1.6940297 1.7159457 1.7698538 1.8379757 1.8712264 1.9173002 1.9302222 1.9418574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 784.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 329.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.71429 0.38095 97 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197519 -3.4181744 -3.4164136 -3.4148525 -3.4121788 -3.4114532 -2.0537505 -2.0435579 -2.0434997 -2.0434361 -2.0433175 -2.0430222 -2.0428896 -2.0426920 -2.0424394 -2.0421305 -2.0421022 -0.7440590 -0.7325695 -0.7300067 -0.3206959 -0.2518857 0.1824068 0.2057518 0.2565860 0.2744549 0.2841066 0.3233639 0.3407345 0.4036215 0.4219817 0.4352774 0.4381913 0.4435482 0.5368266 0.5546043 0.6228536 0.6395515 0.7607295 0.8370885 0.8495186 0.8626842 0.9327422 0.9518962 1.0145625 1.0655357 1.0857879 1.1365621 1.1845487 1.2045042 1.2395148 1.3434383 1.3827014 1.4151295 1.5257255 1.5906639 1.6472735 1.6734610 1.6995639 1.7707308 1.8070294 1.8138017 1.9088935 1.9419597 1.9733013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 962.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 323.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.76190 0.38095 98 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201535 -3.4181328 -3.4164503 -3.4144527 -3.4122189 -3.4114146 -2.0537737 -2.0435563 -2.0434712 -2.0434511 -2.0433407 -2.0430216 -2.0428644 -2.0426873 -2.0424379 -2.0421245 -2.0420540 -0.7402329 -0.7329047 -0.7326114 -0.3262005 -0.2501197 0.1801565 0.2154014 0.2589484 0.2748017 0.2785441 0.3287682 0.3345250 0.4076902 0.4196596 0.4408466 0.4412433 0.4476070 0.5384080 0.5478058 0.6044564 0.6442941 0.7705130 0.8232186 0.8569289 0.8704376 0.9452148 0.9671648 0.9937791 1.0694611 1.0767302 1.1245193 1.1703975 1.2065023 1.2585541 1.3458164 1.3738701 1.4253103 1.5256708 1.5910199 1.6416118 1.6622169 1.7149996 1.7628422 1.7820092 1.8042536 1.8726802 1.9174324 1.9728833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 976.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 322.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.80952 0.38095 99 MATRIX SIZE 649 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202922 -3.4181197 -3.4164636 -3.4143154 -3.4122323 -3.4114016 -2.0537812 -2.0435398 -2.0434691 -2.0434560 -2.0433600 -2.0430338 -2.0429222 -2.0427024 -2.0424480 -2.0421133 -2.0420789 -0.7373155 -0.7351258 -0.7329960 -0.3281059 -0.2495178 0.1791705 0.2188760 0.2610035 0.2742280 0.2766649 0.3299056 0.3330781 0.4137048 0.4144657 0.4418086 0.4428667 0.4486433 0.5327338 0.5561153 0.5926664 0.6463919 0.7795014 0.8068761 0.8613426 0.8886597 0.9300891 0.9647055 1.0263157 1.0464467 1.0723626 1.1130231 1.1781002 1.2127055 1.2472212 1.3630002 1.3705456 1.4287218 1.5275529 1.5862636 1.6364742 1.6577418 1.6962380 1.7678514 1.7963122 1.8185833 1.8462684 1.8988058 1.9697987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 945.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 317.849 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.42857 0.00000 0.42857 100 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179782 -3.4178723 -3.4167326 -3.4166282 -3.4119468 -3.4116763 -2.0535868 -2.0435661 -2.0435158 -2.0434078 -2.0431694 -2.0429446 -2.0429037 -2.0426487 -2.0424327 -2.0421672 -2.0421421 -0.7522683 -0.7311707 -0.7273159 -0.2903358 -0.2636559 0.1636603 0.1885176 0.2654503 0.2822880 0.3008263 0.3027564 0.3704291 0.4007863 0.4040564 0.4109818 0.4167952 0.4311612 0.5446770 0.5874506 0.6008751 0.6491527 0.7476019 0.8059033 0.8547445 0.8658775 0.9390433 0.9527729 1.0098836 1.0545271 1.1008759 1.1460032 1.2063121 1.2605625 1.2804826 1.3143747 1.4184420 1.4506596 1.5232810 1.5405560 1.6230909 1.6694935 1.7268764 1.8058615 1.8094175 1.8650670 1.8907535 1.9161710 1.9387468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1027.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 195.670 Mflops Seclr4(Backtransform (CPU)) : 0.430 15.673 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 0.47619 0.04762 0.42857 101 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180213 -3.4176075 -3.4170034 -3.4165903 -3.4118557 -3.4117660 -2.0535346 -2.0435862 -2.0435139 -2.0434167 -2.0431887 -2.0429212 -2.0429037 -2.0426480 -2.0424213 -2.0421573 -2.0421519 -0.7531181 -0.7308776 -0.7276697 -0.2808071 -0.2687881 0.1584783 0.1864929 0.2687901 0.2870361 0.2967538 0.3050004 0.3794535 0.3883735 0.4046917 0.4078464 0.4143143 0.4293225 0.5510909 0.5787496 0.5944580 0.6420098 0.7447195 0.8180231 0.8457734 0.8744808 0.9460028 0.9495154 1.0150569 1.0413368 1.1134578 1.1584242 1.2023529 1.2672888 1.2880049 1.3087763 1.4251524 1.4656124 1.5344546 1.5981259 1.6024979 1.6425661 1.6720594 1.7746895 1.8300576 1.8694275 1.8828648 1.9434864 1.9652832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 949.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 319.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 1.4 K= 0.52381 0.09524 0.42857 102 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185110 -3.4181109 -3.4165059 -3.4161082 -3.4118538 -3.4117656 -2.0534684 -2.0435830 -2.0435153 -2.0434351 -2.0432125 -2.0429180 -2.0428817 -2.0426415 -2.0424244 -2.0421574 -2.0420815 -0.7527072 -0.7306883 -0.7289935 -0.2781121 -0.2680949 0.1596380 0.1839422 0.2684893 0.2902170 0.2938654 0.3080830 0.3750250 0.3810491 0.4073091 0.4126076 0.4145160 0.4307200 0.5467841 0.5686848 0.5901831 0.6210326 0.7458485 0.8444269 0.8504449 0.8671833 0.9283210 0.9635996 1.0248342 1.0410169 1.1459141 1.1658294 1.1860327 1.2631737 1.2819220 1.3374973 1.4235426 1.4708017 1.5389433 1.5784461 1.6141597 1.6410306 1.6975749 1.7447995 1.8151116 1.8624741 1.8813853 1.9817917 1.9910371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 949.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 319.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.57143 0.14286 0.42857 103 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193169 -3.4181913 -3.4164305 -3.4153137 -3.4119321 -3.4116867 -2.0533983 -2.0436107 -2.0435152 -2.0434601 -2.0432587 -2.0429104 -2.0428515 -2.0426493 -2.0424154 -2.0421383 -2.0420133 -0.7511069 -0.7311878 -0.7306013 -0.2829056 -0.2611242 0.1667552 0.1821210 0.2637899 0.2860171 0.2983569 0.3105463 0.3640378 0.3787088 0.4051726 0.4176914 0.4245984 0.4341682 0.5318548 0.5601847 0.5835446 0.6044149 0.7488943 0.8447008 0.8538860 0.8933214 0.9184651 0.9644782 1.0420809 1.0518548 1.1333745 1.1798972 1.2033150 1.2569776 1.2830619 1.3660669 1.4121524 1.4408302 1.5367248 1.5583202 1.6464225 1.6838357 1.7123678 1.7322650 1.8184246 1.8565309 1.8786628 1.9573252 1.9607841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1392.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 464.227 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.61905 0.19048 0.42857 104 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199505 -3.4182548 -3.4163712 -3.4146920 -3.4119929 -3.4116247 -2.0533352 -2.0436277 -2.0435232 -2.0434558 -2.0433146 -2.0428962 -2.0428420 -2.0426451 -2.0424192 -2.0421420 -2.0419425 -0.7485179 -0.7340982 -0.7305869 -0.2875353 -0.2553761 0.1754046 0.1847605 0.2542308 0.2838889 0.3002527 0.3132241 0.3555115 0.3778185 0.4009029 0.4232046 0.4330951 0.4379053 0.5210094 0.5440908 0.5783951 0.5950211 0.7546373 0.8333595 0.8594434 0.9137163 0.9305939 0.9647407 1.0303703 1.0805325 1.1347347 1.1831297 1.2164684 1.2357174 1.3037696 1.3689785 1.3988087 1.4249834 1.5287412 1.6024806 1.6332864 1.6844497 1.7526157 1.7591316 1.8189643 1.8386508 1.8858142 1.8949749 1.9349268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1578.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 458.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.66667 0.23810 0.42857 105 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203555 -3.4182954 -3.4163331 -3.4142970 -3.4120321 -3.4115845 -2.0532918 -2.0436190 -2.0435397 -2.0434540 -2.0433398 -2.0429260 -2.0428253 -2.0426597 -2.0424114 -2.0421540 -2.0419299 -0.7452671 -0.7374904 -0.7306020 -0.2906774 -0.2518070 0.1773458 0.1972121 0.2415911 0.2844452 0.2990439 0.3157957 0.3498346 0.3796783 0.3953465 0.4273186 0.4373763 0.4397860 0.5170927 0.5348341 0.5679412 0.5912847 0.7649674 0.8207761 0.8660532 0.9135179 0.9407382 0.9834393 1.0198654 1.1028918 1.1330559 1.1830711 1.2080516 1.2431522 1.2946091 1.3511794 1.4092812 1.4267364 1.5666238 1.6081396 1.6449267 1.6722348 1.7475436 1.7686903 1.8096425 1.8126327 1.8647834 1.9093814 1.9516357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 199.693 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.1 K= 0.71429 0.28571 0.42857 106 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204957 -3.4183099 -3.4163197 -3.4141613 -3.4120454 -3.4115711 -2.0532759 -2.0436242 -2.0435431 -2.0434544 -2.0433447 -2.0429143 -2.0428344 -2.0426586 -2.0424176 -2.0421694 -2.0419081 -0.7425132 -0.7402803 -0.7306116 -0.2917855 -0.2506050 0.1775494 0.2060217 0.2333495 0.2853672 0.2978124 0.3168206 0.3477968 0.3820319 0.3915374 0.4288658 0.4390885 0.4395520 0.5159063 0.5345399 0.5610313 0.5903870 0.7728742 0.8116166 0.8704822 0.9125008 0.9548694 0.9611809 1.0649790 1.0834356 1.1134551 1.1908587 1.2339403 1.2371572 1.2731888 1.3454930 1.4143258 1.4299531 1.6055907 1.6185459 1.6360538 1.6675068 1.7138369 1.7519897 1.7904714 1.8504241 1.8652106 1.9002771 1.9897951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1271.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.280 208.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.560 64.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 6.9 K= 1.04762 0.61905 0.42857 107 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187878 -3.4178360 -3.4167653 -3.4158184 -3.4120321 -3.4115923 -2.0536248 -2.0435617 -2.0435050 -2.0434112 -2.0432120 -2.0429619 -2.0429064 -2.0426509 -2.0424279 -2.0421445 -2.0421308 -0.7502343 -0.7315349 -0.7279778 -0.3002158 -0.2586412 0.1736827 0.1898538 0.2601393 0.2789635 0.2959346 0.3094316 0.3593357 0.3983800 0.4157528 0.4191843 0.4212863 0.4353386 0.5380274 0.5791623 0.6131859 0.6388946 0.7529155 0.8170549 0.8518198 0.8734292 0.9179349 0.9502217 1.0185924 1.0581667 1.1175685 1.1384044 1.1932295 1.2502191 1.2809656 1.3266387 1.3788468 1.4486893 1.4924906 1.5684827 1.6053744 1.7148468 1.7322753 1.7948522 1.8374021 1.8611938 1.8773021 1.9167276 1.9559975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 479.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 525.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 418.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.66667 0.42857 108 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195104 -3.4177643 -3.4168326 -3.4151008 -3.4121045 -3.4115219 -2.0536474 -2.0435758 -2.0435040 -2.0434430 -2.0432726 -2.0429729 -2.0428863 -2.0426763 -2.0424291 -2.0421624 -2.0421095 -0.7472298 -0.7319085 -0.7296407 -0.3088926 -0.2545585 0.1825381 0.1945653 0.2546584 0.2771593 0.2904305 0.3166045 0.3491831 0.3974440 0.4175729 0.4276349 0.4325099 0.4397822 0.5352602 0.5619256 0.6189895 0.6260162 0.7588732 0.8336597 0.8471725 0.8800507 0.9094845 0.9548688 1.0280072 1.0535574 1.0963730 1.1598044 1.2122904 1.2373552 1.2554767 1.3542053 1.3641578 1.3894644 1.5139659 1.5941868 1.6345989 1.6778955 1.7217921 1.7996556 1.8325090 1.8480508 1.8992906 1.9269215 1.9555060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1036.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 430.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 291.382 Mflops Seclr4(Backtransform (CPU)) : 0.010 695.038 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 1.14286 0.71429 0.42857 109 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200336 -3.4177128 -3.4168828 -3.4145837 -3.4121571 -3.4114721 -2.0536584 -2.0435880 -2.0435115 -2.0434625 -2.0433359 -2.0430041 -2.0428780 -2.0426941 -2.0424258 -2.0421368 -2.0420718 -0.7435938 -0.7322730 -0.7321455 -0.3153162 -0.2517079 0.1839681 0.2063107 0.2499482 0.2769085 0.2852693 0.3227325 0.3412041 0.3994520 0.4161710 0.4345282 0.4386407 0.4436726 0.5379048 0.5449905 0.6072316 0.6258821 0.7679371 0.8295347 0.8511400 0.8727090 0.9449890 0.9630961 0.9987744 1.0610728 1.1059574 1.1491812 1.1917770 1.2334863 1.2744948 1.3467493 1.3610231 1.3868007 1.5310164 1.5954040 1.6458857 1.6890673 1.7079920 1.7771318 1.8145295 1.8154775 1.8863429 1.9169954 1.9696917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1332.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 336.008 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.519 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.76190 0.42857 110 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203068 -3.4176853 -3.4169084 -3.4143127 -3.4121838 -3.4114472 -2.0536623 -2.0435714 -2.0434923 -2.0434553 -2.0433704 -2.0430163 -2.0428879 -2.0427071 -2.0424598 -2.0421500 -2.0420674 -0.7398497 -0.7353516 -0.7323854 -0.3187285 -0.2502472 0.1837442 0.2153831 0.2467683 0.2781581 0.2812502 0.3260948 0.3367723 0.4046567 0.4115606 0.4383819 0.4398312 0.4457599 0.5345507 0.5454574 0.5930277 0.6283267 0.7821791 0.8043473 0.8583403 0.8928992 0.9392265 0.9633473 1.0204604 1.0673521 1.0831261 1.1327629 1.1991541 1.2284305 1.2672876 1.3360703 1.3790559 1.4041552 1.5440138 1.5923400 1.6480749 1.6666883 1.7036102 1.7602065 1.8201229 1.8273091 1.8581294 1.8937601 1.9618292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1078.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 422.880 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.00000 0.47619 111 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175688 -3.4174582 -3.4171510 -3.4170406 -3.4118570 -3.4117659 -2.0535575 -2.0435873 -2.0435069 -2.0434226 -2.0431774 -2.0429339 -2.0429067 -2.0426631 -2.0424175 -2.0421723 -2.0421578 -0.7532562 -0.7309545 -0.7272140 -0.2808878 -0.2698704 0.1583515 0.1862117 0.2705876 0.2864659 0.2974537 0.3030835 0.3813689 0.3928142 0.4010460 0.4053045 0.4152128 0.4293517 0.5604675 0.5806194 0.5875389 0.6546652 0.7429671 0.8040664 0.8431778 0.8745559 0.9395345 0.9599120 1.0093477 1.0495318 1.0946530 1.1749149 1.2013469 1.2757327 1.2908395 1.2961379 1.4158498 1.4652965 1.5251944 1.5967397 1.6024607 1.6375282 1.6686523 1.8106447 1.8153051 1.8751143 1.9015604 1.9301019 1.9340598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 449.310 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.52381 0.04762 0.47619 112 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180217 -3.4176075 -3.4170035 -3.4165900 -3.4118560 -3.4117664 -2.0535349 -2.0435846 -2.0435223 -2.0434175 -2.0431919 -2.0429219 -2.0429071 -2.0426615 -2.0424287 -2.0421587 -2.0421420 -0.7531153 -0.7308899 -0.7276699 -0.2799795 -0.2696206 0.1587390 0.1853964 0.2701858 0.2878837 0.2960814 0.3044416 0.3793448 0.3882506 0.4044628 0.4079425 0.4143263 0.4298861 0.5639642 0.5680611 0.5904653 0.6443067 0.7434887 0.8183002 0.8425787 0.8723271 0.9424739 0.9520823 1.0139338 1.0439479 1.1161379 1.1756564 1.1938107 1.2726640 1.2878317 1.3090900 1.4146585 1.4671820 1.5277543 1.5874025 1.6038304 1.6383300 1.6838568 1.7777096 1.8321207 1.8739143 1.8760768 1.9531348 1.9599492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8944.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1277.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 411.243 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.57143 0.09524 0.47619 113 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188833 -3.4176913 -3.4169214 -3.4157348 -3.4119404 -3.4116813 -2.0535002 -2.0435855 -2.0435211 -2.0434501 -2.0432162 -2.0429254 -2.0428798 -2.0426644 -2.0424339 -2.0421503 -2.0420927 -0.7517306 -0.7309214 -0.7291097 -0.2866144 -0.2628137 0.1652672 0.1847807 0.2653449 0.2851744 0.2985082 0.3064797 0.3669872 0.3862576 0.4096406 0.4148242 0.4193676 0.4331337 0.5464418 0.5673781 0.5920079 0.6233642 0.7469481 0.8398406 0.8568921 0.8641395 0.9245629 0.9552948 1.0244036 1.0469494 1.1382510 1.1687055 1.2009407 1.2725811 1.2834807 1.3246541 1.4086751 1.4364381 1.5274474 1.5438677 1.6374942 1.6763649 1.7357716 1.7457635 1.8310528 1.8562039 1.8644831 1.9606474 1.9814689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 351.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 380.126 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.61905 0.14286 0.47619 114 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196098 -3.4177630 -3.4168517 -3.4150193 -3.4120115 -3.4116097 -2.0534619 -2.0436124 -2.0435102 -2.0434564 -2.0432816 -2.0429212 -2.0428677 -2.0426509 -2.0424245 -2.0421599 -2.0420429 -0.7492677 -0.7314442 -0.7310127 -0.2930250 -0.2569518 0.1752513 0.1865072 0.2568137 0.2823246 0.2985239 0.3109141 0.3566830 0.3845095 0.4080248 0.4219163 0.4303025 0.4371331 0.5329040 0.5552521 0.5927836 0.6073602 0.7519918 0.8420313 0.8503422 0.9018227 0.9144356 0.9520968 1.0358889 1.0555063 1.1195786 1.1932425 1.2224668 1.2501663 1.2911882 1.3524220 1.3598384 1.4175381 1.5100764 1.5973087 1.6289746 1.6886492 1.7432838 1.7722537 1.8376380 1.8547696 1.8629704 1.9273258 1.9437728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1073.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 388.893 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.66667 0.19048 0.47619 115 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201340 -3.4178144 -3.4168012 -3.4145034 -3.4120625 -3.4115579 -2.0534287 -2.0436134 -2.0435128 -2.0434577 -2.0433155 -2.0429343 -2.0428501 -2.0426526 -2.0424119 -2.0421452 -2.0419772 -0.7460158 -0.7344959 -0.7311214 -0.2978921 -0.2528765 0.1801945 0.1973038 0.2449700 0.2817435 0.2961076 0.3155573 0.3489455 0.3854948 0.4042347 0.4279035 0.4369761 0.4400549 0.5266867 0.5416170 0.5899783 0.5977016 0.7601820 0.8278296 0.8548458 0.9132068 0.9280693 0.9737749 1.0067057 1.0779065 1.1338948 1.1913122 1.2100097 1.2423283 1.2958616 1.3308440 1.3855473 1.3992541 1.5354008 1.6130895 1.6432306 1.6663883 1.7540176 1.7895770 1.7970738 1.8483938 1.8733137 1.8968230 1.9461068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 268.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 275.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.71429 0.23810 0.47619 116 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204091 -3.4178411 -3.4167745 -3.4142334 -3.4120893 -3.4115312 -2.0534095 -2.0435964 -2.0435162 -2.0434518 -2.0433376 -2.0429438 -2.0428303 -2.0426605 -2.0424150 -2.0421398 -2.0419640 -0.7424598 -0.7379145 -0.7311902 -0.3005110 -0.2508057 0.1811985 0.2131005 0.2308803 0.2829927 0.2933472 0.3182134 0.3446464 0.3890803 0.3989096 0.4313064 0.4389879 0.4413764 0.5263192 0.5350840 0.5808176 0.5969464 0.7717166 0.8089805 0.8638535 0.9189475 0.9370088 0.9624270 1.0367928 1.0891692 1.1055393 1.1954858 1.2151786 1.2449458 1.2666723 1.3223692 1.3994431 1.4126128 1.5798272 1.6061171 1.6505791 1.6561298 1.7246554 1.7511126 1.8190179 1.8337443 1.8662565 1.9014579 1.9888758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 752.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 228.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.57143 0.47619 117 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184171 -3.4174214 -3.4171856 -3.4161916 -3.4119449 -3.4116765 -2.0535646 -2.0435605 -2.0435098 -2.0434104 -2.0431729 -2.0429328 -2.0429045 -2.0426526 -2.0424202 -2.0421470 -2.0421380 -0.7521288 -0.7311153 -0.7277756 -0.2891168 -0.2637159 0.1642186 0.1867872 0.2663571 0.2834553 0.2993248 0.3040151 0.3694025 0.3941696 0.4089277 0.4123977 0.4164219 0.4320956 0.5495494 0.5788573 0.5964967 0.6425213 0.7466795 0.8167748 0.8534358 0.8639595 0.9324634 0.9526289 1.0135139 1.0496645 1.1249298 1.1495926 1.2068615 1.2769642 1.2853912 1.3029075 1.4146621 1.4391237 1.5232122 1.5352106 1.6274132 1.6707124 1.7366501 1.7747612 1.8364188 1.8577748 1.8709365 1.9386602 1.9592714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 479.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.61905 0.47619 118 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192188 -3.4173433 -3.4172621 -3.4153966 -3.4120246 -3.4115996 -2.0535614 -2.0435911 -2.0435089 -2.0434438 -2.0432451 -2.0429412 -2.0428745 -2.0426611 -2.0424399 -2.0421447 -2.0420892 -0.7498565 -0.7313415 -0.7293316 -0.2973100 -0.2581163 0.1744558 0.1881006 0.2592157 0.2807264 0.2964434 0.3100986 0.3581254 0.3916072 0.4131795 0.4203774 0.4258815 0.4363640 0.5394579 0.5665997 0.6037949 0.6243948 0.7521263 0.8350774 0.8515003 0.8805895 0.9075147 0.9544270 1.0283395 1.0495276 1.1145872 1.1725828 1.2093913 1.2712530 1.2876834 1.3185312 1.3634265 1.4250637 1.4982125 1.5819418 1.6188237 1.7044084 1.7325487 1.7954386 1.8352114 1.8511770 1.8696509 1.9308089 1.9676878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1295.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 453.496 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.448 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.66667 0.47619 119 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198503 -3.4173232 -3.4172824 -3.4147726 -3.4120871 -3.4115377 -2.0535507 -2.0435933 -2.0435068 -2.0434572 -2.0433002 -2.0429521 -2.0428646 -2.0426677 -2.0424215 -2.0421357 -2.0420403 -0.7466931 -0.7318027 -0.7315600 -0.3040574 -0.2538802 0.1819251 0.1956307 0.2502754 0.2793060 0.2926057 0.3163351 0.3488209 0.3915280 0.4119101 0.4279380 0.4352896 0.4402307 0.5337928 0.5503418 0.6066601 0.6096627 0.7594929 0.8372996 0.8477535 0.8875367 0.9280739 0.9562701 1.0181871 1.0576783 1.1138736 1.1759677 1.2270493 1.2447920 1.2883671 1.3333726 1.3572195 1.3849026 1.5184973 1.6057438 1.6487763 1.6652537 1.7378578 1.7975888 1.8244249 1.8463230 1.8866572 1.9056787 1.9503157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 481.798 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.71429 0.47619 120 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202539 -3.4173622 -3.4172422 -3.4143757 -3.4121269 -3.4114988 -2.0535407 -2.0435987 -2.0435005 -2.0434541 -2.0433408 -2.0429767 -2.0428678 -2.0426800 -2.0424277 -2.0421394 -2.0420137 -0.7430215 -0.7349495 -0.7317407 -0.3084840 -0.2512671 0.1836151 0.2096670 0.2399869 0.2799002 0.2887827 0.3207431 0.3424433 0.3946462 0.4080324 0.4332291 0.4387494 0.4429029 0.5336145 0.5392149 0.5947356 0.6097490 0.7707686 0.8157280 0.8554273 0.8995743 0.9405458 0.9723879 1.0028346 1.0712826 1.1186066 1.1627106 1.2040923 1.2544543 1.2782143 1.3190810 1.3805021 1.3914115 1.5474733 1.6002278 1.6466846 1.6782748 1.7248484 1.7608557 1.8133592 1.8434632 1.8668579 1.9006274 1.9740447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1319.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 286.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.794 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.76190 0.47619 121 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203921 -3.4173752 -3.4172294 -3.4142389 -3.4121403 -3.4114845 -2.0535376 -2.0435728 -2.0435236 -2.0434498 -2.0433763 -2.0429995 -2.0428512 -2.0426885 -2.0424425 -2.0421612 -2.0420263 -0.7401027 -0.7376790 -0.7318035 -0.3100246 -0.2503861 0.1839684 0.2194732 0.2320334 0.2811318 0.2865543 0.3222619 0.3401539 0.3988902 0.4034537 0.4351370 0.4391286 0.4437903 0.5336339 0.5372960 0.5880382 0.6105691 0.7829448 0.7976364 0.8617147 0.9111919 0.9409432 0.9518081 1.0484604 1.0766125 1.0774465 1.1613631 1.2233813 1.2415247 1.2691922 1.3091543 1.3934486 1.4030161 1.5697709 1.5990595 1.6487348 1.6554624 1.7200352 1.7407294 1.8313499 1.8354043 1.8754519 1.8812382 1.9767525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.0 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1236.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 292.578 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.923 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.09524 0.09524 0.09524 122 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201331 -3.4195368 -3.4150253 -3.4144370 -3.4123806 -3.4112687 -2.0541527 -2.0435122 -2.0434662 -2.0434550 -2.0434523 -2.0430563 -2.0429420 -2.0426979 -2.0424978 -2.0421325 -2.0420824 -0.7348458 -0.7319067 -0.7310535 -0.3593885 -0.2432484 0.1446834 0.2490104 0.2560524 0.2694065 0.3175546 0.3179580 0.3423174 0.4199375 0.4214810 0.4576711 0.4626943 0.4707295 0.5238306 0.5886920 0.6242143 0.7110766 0.7276931 0.7841911 0.8575905 0.8974909 0.9272935 0.9436049 0.9482403 0.9974146 1.1086988 1.1246283 1.1479345 1.2011853 1.2227886 1.2828229 1.4309126 1.4640154 1.4657268 1.4992358 1.5670031 1.5748892 1.6582394 1.7243133 1.8044506 1.8379833 1.9181563 1.9786918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 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) : 2.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 791.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 253.121 Mflops Seclr4(Backtransform (CPU)) : 0.080 86.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.5, HORB = 0.0, DIAG = 1.9 K= 0.14286 0.14286 0.09524 123 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202032 -3.4189132 -3.4156565 -3.4143845 -3.4123164 -3.4113274 -2.0539918 -2.0435227 -2.0434987 -2.0434491 -2.0434278 -2.0430666 -2.0429323 -2.0426935 -2.0424977 -2.0421234 -2.0421037 -0.7344637 -0.7338990 -0.7328463 -0.3477494 -0.2431981 0.1575077 0.2342302 0.2626079 0.2729619 0.2907476 0.3242519 0.3405529 0.4198952 0.4200286 0.4499755 0.4507428 0.4570339 0.5295055 0.5680551 0.5967766 0.6985988 0.7627936 0.8023187 0.8708131 0.9046838 0.9290354 0.9605395 0.9827945 1.0125746 1.0878617 1.0990126 1.1241395 1.1955871 1.2118982 1.2910339 1.4278665 1.4701058 1.5065150 1.5705615 1.6257798 1.6593231 1.6675600 1.7156444 1.7519608 1.7581824 1.9269299 1.9840199 1.9865525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1008.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 289.539 Mflops Seclr4(Backtransform (CPU)) : 0.050 137.708 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.19048 0.19048 0.09524 124 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202919 -3.4181191 -3.4164649 -3.4143181 -3.4122338 -3.4114017 -2.0537822 -2.0435388 -2.0435111 -2.0434536 -2.0434121 -2.0430561 -2.0429134 -2.0426908 -2.0425019 -2.0421578 -2.0420955 -0.7373549 -0.7351176 -0.7327577 -0.3329921 -0.2427392 0.1692565 0.2217894 0.2603504 0.2724958 0.2776619 0.3314320 0.3371166 0.4145829 0.4172101 0.4415409 0.4419464 0.4427429 0.5325870 0.5487145 0.5778552 0.6822599 0.7987992 0.8057691 0.8698461 0.9128345 0.9185523 0.9406657 1.0153352 1.0448123 1.0826524 1.1327784 1.1426708 1.1862312 1.2272818 1.2963848 1.4107906 1.4454566 1.5524937 1.6233596 1.6624543 1.6794461 1.6813861 1.7320865 1.7392984 1.7776570 1.8746963 1.9853857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 657 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 657 128 allocate hpanel 0.6 MB dimensions 657 128 allocate spanelus 0.6 MB dimensions 657 128 allocate slen 0.6 MB dimensions 657 128 allocate x2 0.6 MB dimensions 657 128 allocate legendre 8.3 MB dimensions 657 13 128 allocate al,bl (row) 0.2 MB dimensions 657 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 657 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9453.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1772.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 461.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.0 K= 0.23810 0.23810 0.09524 125 MATRIX SIZE 657 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203927 -3.4173750 -3.4172298 -3.4142414 -3.4121404 -3.4114861 -2.0535377 -2.0435718 -2.0435183 -2.0434659 -2.0434107 -2.0430064 -2.0429001 -2.0426933 -2.0424859 -2.0421750 -2.0420350 -0.7401780 -0.7376586 -0.7315400 -0.3164970 -0.2416775 0.1694738 0.2236880 0.2300064 0.2830817 0.2847886 0.3319097 0.3389107 0.4042675 0.4100533 0.4272823 0.4350601 0.4388464 0.5304105 0.5339854 0.5678705 0.6594853 0.8020172 0.8332993 0.8485223 0.8854524 0.9082888 0.9324655 1.0438182 1.1108651 1.1331384 1.1539390 1.1822283 1.2101293 1.2495821 1.2939139 1.3747165 1.4003785 1.5862435 1.5925629 1.6356254 1.7209026 1.7328773 1.7829413 1.7868101 1.8218586 1.8809661 1.9619536 1.9825336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) : 0.2 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1476.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 319.337 Mflops Seclr4(Backtransform (CPU)) : 0.200 34.110 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.28571 0.28571 0.09524 126 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204944 -3.4183077 -3.4163208 -3.4141603 -3.4120445 -3.4115722 -2.0532769 -2.0435707 -2.0435018 -2.0434717 -2.0434177 -2.0429021 -2.0428067 -2.0426594 -2.0424348 -2.0421643 -2.0419057 -0.7426163 -0.7402379 -0.7303725 -0.2998598 -0.2399639 0.1600605 0.2021330 0.2383830 0.2887663 0.2976778 0.3273993 0.3452613 0.3919667 0.3995775 0.4139474 0.4290240 0.4392941 0.5128937 0.5342922 0.5635940 0.6261607 0.7971973 0.8294406 0.8447501 0.8641194 0.9010312 0.9509348 1.0867668 1.1622495 1.1899597 1.1926577 1.2010048 1.2703897 1.2706580 1.3016181 1.3253415 1.3462932 1.5557007 1.6118401 1.6521223 1.7227387 1.7745295 1.7821188 1.8578445 1.8984521 1.9149456 1.9578467 1.9721240 1.9951440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1684.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 403.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.571 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.33333 0.09524 127 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205903 -3.4191826 -3.4154750 -3.4140871 -3.4119565 -3.4116532 -2.0530239 -2.0436067 -2.0435428 -2.0435036 -2.0434525 -2.0428669 -2.0427894 -2.0426655 -2.0424254 -2.0421786 -2.0417864 -0.7445098 -0.7426329 -0.7293598 -0.2847357 -0.2377473 0.1515860 0.1783532 0.2547407 0.2941055 0.3034704 0.3318105 0.3494337 0.3802876 0.3883851 0.4027693 0.4257545 0.4407469 0.4958316 0.5341204 0.5587274 0.5843224 0.7919956 0.8055121 0.8494439 0.8795801 0.9098863 0.9690407 1.1169914 1.1763236 1.2096224 1.2235872 1.2404104 1.2821334 1.2837044 1.3026988 1.3519330 1.3632632 1.5328557 1.6470437 1.6826314 1.7079385 1.7367783 1.8561724 1.8775385 1.8819828 1.9115650 1.9217801 1.9633328 1.9930755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) : 0.2 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1684.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 438.351 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.38095 0.38095 0.09524 128 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206713 -3.4199188 -3.4147651 -3.4140263 -3.4118817 -3.4117209 -2.0528011 -2.0436634 -2.0436015 -2.0435005 -2.0434427 -2.0428333 -2.0427975 -2.0426452 -2.0424241 -2.0421846 -2.0416747 -0.7458244 -0.7446341 -0.7285659 -0.2725680 -0.2353596 0.1477516 0.1597364 0.2675244 0.2985062 0.2996071 0.3477111 0.3510005 0.3706172 0.3781716 0.3960975 0.4261351 0.4423173 0.4793862 0.5337563 0.5387311 0.5508143 0.7821582 0.8100553 0.8737832 0.8770992 0.9394427 0.9839317 1.1045839 1.1500091 1.1780317 1.2266981 1.2431662 1.3205332 1.3345982 1.3408702 1.4112648 1.4482627 1.5210926 1.6798552 1.6934459 1.7008018 1.7337625 1.7878151 1.8516618 1.8672251 1.8819136 1.8943448 1.9738324 1.9810077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1698.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 399.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.42857 0.42857 0.09524 129 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207286 -3.4204507 -3.4142532 -3.4139805 -3.4118278 -3.4117680 -2.0526350 -2.0436739 -2.0436546 -2.0434985 -2.0434233 -2.0427765 -2.0427463 -2.0426321 -2.0424018 -2.0421929 -2.0416134 -0.7466208 -0.7460684 -0.7280261 -0.2642799 -0.2332807 0.1469782 0.1480884 0.2748270 0.2946190 0.3015497 0.3507320 0.3625529 0.3637754 0.3696775 0.4004823 0.4305405 0.4435774 0.4639659 0.4959020 0.5334266 0.5408440 0.7764626 0.8330763 0.8733810 0.9080693 0.9742643 0.9906895 1.0646102 1.1090056 1.1160819 1.2412729 1.2566935 1.3653166 1.3921410 1.4012885 1.4680959 1.5204490 1.5404788 1.6522494 1.6784961 1.6918326 1.7424018 1.7539452 1.8195394 1.8312480 1.8502595 1.8701118 1.9735430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1623.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 412.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.47619 0.47619 0.09524 130 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207602 -3.4207287 -3.4139896 -3.4139573 -3.4118001 -3.4117943 -2.0525491 -2.0437082 -2.0436973 -2.0435085 -2.0434366 -2.0427610 -2.0427380 -2.0426378 -2.0424025 -2.0422251 -2.0415986 -0.7469890 -0.7468176 -0.7277555 -0.2601639 -0.2320479 0.1404958 0.1497336 0.2773917 0.2916940 0.3030686 0.3507355 0.3602218 0.3637876 0.3676030 0.4223499 0.4387426 0.4442604 0.4501561 0.4570337 0.5332177 0.5350692 0.7740164 0.8594323 0.8712833 0.9389060 0.9913930 1.0090350 1.0227859 1.0694173 1.0791645 1.2503720 1.2637019 1.3857253 1.4365025 1.4642163 1.5115845 1.5284851 1.6183266 1.6263861 1.6281000 1.6535166 1.7058414 1.7645260 1.7955026 1.8130785 1.8692117 1.8813013 1.9708571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1700.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 307.455 Mflops Seclr4(Backtransform (CPU)) : 0.180 37.325 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.00000 1.00000 0.09524 131 MATRIX SIZE 648 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200753 -3.4200753 -3.4144826 -3.4144826 -3.4124351 -3.4112190 -2.0542883 -2.0435067 -2.0435067 -2.0434434 -2.0434434 -2.0430940 -2.0428939 -2.0426705 -2.0424917 -2.0420653 -2.0420315 -0.7356799 -0.7295107 -0.7295107 -0.3693975 -0.2430800 0.1327099 0.2490348 0.2664226 0.2664226 0.3116144 0.3430816 0.3430816 0.4185272 0.4220014 0.4640303 0.4842544 0.4842544 0.5094684 0.6203847 0.6827855 0.6827855 0.7108945 0.7355521 0.8525423 0.8848463 0.8906593 0.9358343 0.9502722 0.9502722 1.1317711 1.1914333 1.1914333 1.2296086 1.2740669 1.2740669 1.4218826 1.4249493 1.4249493 1.4362384 1.4680735 1.5287376 1.5666379 1.8039053 1.9039291 1.9153792 1.9319935 1.9319935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) : 0.1 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1373.125 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 257.864 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 1.7 K= 0.14286 0.09524 0.14286 132 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201307 -3.4192541 -3.4153122 -3.4144478 -3.4123476 -3.4112990 -2.0540735 -2.0435122 -2.0434799 -2.0434494 -2.0434452 -2.0430749 -2.0429249 -2.0426873 -2.0424998 -2.0421087 -2.0421021 -0.7344139 -0.7340789 -0.7310835 -0.3529159 -0.2441495 0.1525037 0.2407869 0.2593143 0.2705557 0.3043896 0.3215401 0.3404611 0.4195430 0.4216886 0.4539481 0.4555149 0.4633187 0.5291167 0.5734865 0.6167530 0.7001514 0.7393391 0.8031735 0.8563644 0.9036909 0.9360364 0.9530889 0.9609443 1.0105682 1.0932603 1.1154011 1.1256708 1.1934588 1.2162571 1.2905234 1.4291522 1.4695647 1.4915509 1.5363128 1.6054539 1.6197906 1.6656489 1.7097502 1.7702814 1.8021864 1.9253939 1.9659369 1.9937638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1259.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 551.578 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.19048 0.14286 0.14286 133 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202111 -3.4185365 -3.4160396 -3.4143864 -3.4122732 -3.4113663 -2.0538888 -2.0435273 -2.0434902 -2.0434570 -2.0434142 -2.0430517 -2.0429222 -2.0426921 -2.0424900 -2.0421115 -2.0420848 -0.7369658 -0.7333437 -0.7329922 -0.3396747 -0.2438816 0.1655704 0.2261768 0.2662156 0.2745331 0.2769874 0.3284464 0.3378377 0.4167190 0.4199265 0.4443552 0.4462954 0.4498018 0.5332151 0.5543134 0.5927729 0.6862711 0.7730985 0.8150063 0.8694176 0.9029985 0.9291696 0.9562639 1.0015702 1.0295599 1.0746228 1.1135310 1.1251299 1.2008264 1.2123045 1.2976802 1.4202439 1.4614182 1.5319029 1.6125307 1.6306338 1.6615011 1.7042206 1.7201389 1.7405896 1.7545558 1.8942244 1.9733245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1532.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 707.422 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.082 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 0.7 K= 0.23810 0.19048 0.14286 134 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203067 -3.4176847 -3.4169086 -3.4143132 -3.4121841 -3.4114464 -2.0536625 -2.0435509 -2.0435056 -2.0434519 -2.0433867 -2.0430070 -2.0428970 -2.0426906 -2.0424606 -2.0421290 -2.0420472 -0.7398898 -0.7353497 -0.7321479 -0.3239881 -0.2431294 0.1723924 0.2198806 0.2445557 0.2789107 0.2800661 0.3332244 0.3362311 0.4088514 0.4141697 0.4347647 0.4382854 0.4400829 0.5348548 0.5374280 0.5765050 0.6675692 0.7960410 0.8253618 0.8572472 0.9081233 0.9176152 0.9288812 1.0208292 1.0831886 1.0993475 1.1288179 1.1746760 1.2062334 1.2334188 1.3002260 1.3940868 1.4214116 1.5700616 1.6089112 1.6520872 1.6855705 1.7218223 1.7519695 1.7654175 1.8281101 1.8425302 1.9717523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1231.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 361.120 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.28571 0.23810 0.14286 135 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204088 -3.4178400 -3.4167758 -3.4142340 -3.4120883 -3.4115327 -2.0534102 -2.0435667 -2.0435006 -2.0434717 -2.0433880 -2.0429432 -2.0428577 -2.0426711 -2.0424385 -2.0421528 -2.0419696 -0.7425208 -0.7379101 -0.7309493 -0.3073445 -0.2417760 0.1659165 0.2152085 0.2306784 0.2853414 0.2917061 0.3283387 0.3430732 0.3971064 0.4045325 0.4220518 0.4313168 0.4389197 0.5208156 0.5352643 0.5680766 0.6403451 0.7982254 0.8370096 0.8485619 0.8677165 0.9101516 0.9399473 1.0568633 1.1347654 1.1545582 1.1604034 1.2136884 1.2394900 1.2668276 1.2975240 1.3480987 1.3718586 1.5694358 1.6085123 1.6413020 1.7189723 1.7487049 1.7858482 1.8296813 1.8506938 1.9200575 1.9479466 1.9668500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1347.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 499.234 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.571 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.33333 0.28571 0.14286 136 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205093 -3.4187539 -3.4158887 -3.4141574 -3.4119958 -3.4116175 -2.0531533 -2.0436130 -2.0435117 -2.0434961 -2.0434283 -2.0428868 -2.0428134 -2.0426604 -2.0424264 -2.0421703 -2.0418570 -0.7446269 -0.7404448 -0.7298583 -0.2913897 -0.2398566 0.1560725 0.1899153 0.2469903 0.2908511 0.3018580 0.3272332 0.3483817 0.3848875 0.3933950 0.4101665 0.4266804 0.4399458 0.5040539 0.5346719 0.5630039 0.6034235 0.7966229 0.8165046 0.8432883 0.8713509 0.9111008 0.9603548 1.0957418 1.1628133 1.1930533 1.2127849 1.2350655 1.2741031 1.2870277 1.3049989 1.3318367 1.3466174 1.5436191 1.6311211 1.6661411 1.7182069 1.7449126 1.8056637 1.8830675 1.9100543 1.9142383 1.9449741 1.9668463 1.9888674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1805.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 435.084 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.38095 0.33333 0.14286 137 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205979 -3.4195690 -3.4151016 -3.4140896 -3.4119136 -3.4116924 -2.0529146 -2.0436442 -2.0435837 -2.0434950 -2.0434390 -2.0428527 -2.0428004 -2.0426531 -2.0424337 -2.0421828 -2.0417369 -0.7461038 -0.7427467 -0.7289574 -0.2777267 -0.2375655 0.1497741 0.1690003 0.2619076 0.2956149 0.3016534 0.3385512 0.3509545 0.3741722 0.3829169 0.4009452 0.4254353 0.4415030 0.4874371 0.5328756 0.5542199 0.5632845 0.7908654 0.8052575 0.8575792 0.8775071 0.9280015 0.9797522 1.1080312 1.1569808 1.2030750 1.2190720 1.2515776 1.2756280 1.3006918 1.3367601 1.3860049 1.4123684 1.5286073 1.6665877 1.6871790 1.7111325 1.7193079 1.8116170 1.8591379 1.8759579 1.8958960 1.9328174 1.9659898 1.9791555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1476.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 316.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.42857 0.38095 0.14286 138 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206680 -3.4202098 -3.4144850 -3.4140358 -3.4118491 -3.4117515 -2.0527204 -2.0436763 -2.0436389 -2.0434997 -2.0434354 -2.0427894 -2.0427849 -2.0426489 -2.0424100 -2.0421978 -2.0416645 -0.7469488 -0.7446498 -0.7282951 -0.2675992 -0.2352521 0.1481871 0.1535328 0.2719079 0.2965388 0.2995848 0.3508264 0.3553192 0.3660517 0.3738461 0.3984470 0.4281327 0.4429428 0.4715824 0.5135550 0.5368092 0.5461226 0.7829110 0.8195900 0.8758680 0.8869140 0.9552714 0.9936488 1.0811168 1.1195681 1.1525661 1.2363873 1.2522947 1.3268808 1.3497424 1.3913045 1.4394764 1.5014953 1.5267655 1.6598044 1.6889924 1.7205590 1.7344926 1.7431603 1.8193467 1.8486811 1.8737126 1.8955909 1.9669726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1715.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 423.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.47619 0.42857 0.14286 139 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207126 -3.4206194 -3.4140906 -3.4140010 -3.4118084 -3.4117878 -2.0525920 -2.0437091 -2.0436806 -2.0434983 -2.0434263 -2.0427541 -2.0427423 -2.0426346 -2.0424071 -2.0421981 -2.0416070 -0.7472042 -0.7460485 -0.7278942 -0.2615788 -0.2334453 0.1440550 0.1494886 0.2763644 0.2929331 0.3017043 0.3505808 0.3604866 0.3648223 0.3676012 0.4106124 0.4346647 0.4439034 0.4570241 0.4753628 0.5349074 0.5374500 0.7790324 0.8461543 0.8737803 0.9189782 0.9828925 0.9981614 1.0475830 1.0753359 1.1062490 1.2494611 1.2603777 1.3673093 1.4029991 1.4420476 1.4845732 1.5387447 1.5916383 1.6261947 1.6547021 1.6814041 1.7168072 1.7759368 1.7887397 1.8136583 1.8612141 1.8902561 1.9576703 1.9948365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1978.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 612.523 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.709 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.52381 0.47619 0.14286 140 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207602 -3.4207279 -3.4139894 -3.4139586 -3.4117999 -3.4117935 -2.0525500 -2.0437072 -2.0436926 -2.0434972 -2.0434186 -2.0427585 -2.0427382 -2.0426327 -2.0423878 -2.0422235 -2.0416118 -0.7469337 -0.7468712 -0.7277592 -0.2596164 -0.2327473 0.1408660 0.1504809 0.2773183 0.2916075 0.3024639 0.3506027 0.3588693 0.3633301 0.3680138 0.4325390 0.4400741 0.4442329 0.4467933 0.4478112 0.5343051 0.5345986 0.7778402 0.8633330 0.8728836 0.9308482 1.0000326 1.0083367 1.0166259 1.0609232 1.0830751 1.2543115 1.2637384 1.3805659 1.4276963 1.4703432 1.5086285 1.5518105 1.6023893 1.6243435 1.6399305 1.6670262 1.7055731 1.7461565 1.7921591 1.8100074 1.8807100 1.8925647 1.9544972 1.9899958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2112.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 653.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.95238 0.14286 141 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200445 -3.4200433 -3.4145158 -3.4145139 -3.4124287 -3.4112254 -2.0542711 -2.0435133 -2.0435029 -2.0434517 -2.0434456 -2.0430654 -2.0429412 -2.0427025 -2.0424838 -2.0421373 -2.0420250 -0.7356100 -0.7300775 -0.7294608 -0.3675084 -0.2440722 0.1354873 0.2492780 0.2645470 0.2663578 0.3125407 0.3402182 0.3424931 0.4192853 0.4216705 0.4631900 0.4811440 0.4813161 0.5132379 0.6142655 0.6755792 0.6807584 0.7103597 0.7490316 0.8479023 0.8911332 0.8994076 0.9356673 0.9524479 0.9563101 1.1262692 1.1715223 1.1754474 1.2249048 1.2776035 1.2835376 1.4070420 1.4248240 1.4473546 1.4495259 1.4925105 1.5403557 1.5810744 1.7805523 1.8763081 1.9046456 1.9092286 1.9490723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1539.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 419.951 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.19048 0.09524 0.19048 142 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200658 -3.4189278 -3.4156445 -3.4145217 -3.4123022 -3.4113406 -2.0539736 -2.0435207 -2.0434943 -2.0434509 -2.0434121 -2.0430639 -2.0429177 -2.0426943 -2.0424928 -2.0421204 -2.0420944 -0.7371831 -0.7338180 -0.7307736 -0.3443201 -0.2454334 0.1622319 0.2308046 0.2628695 0.2715166 0.2900501 0.3266595 0.3366313 0.4164362 0.4229411 0.4481327 0.4488228 0.4551355 0.5370477 0.5549618 0.6167225 0.6859615 0.7472475 0.8257367 0.8529703 0.8970464 0.9417124 0.9561823 0.9847068 1.0282843 1.0898336 1.1055526 1.1154571 1.1798961 1.2251857 1.2908607 1.4271680 1.4797255 1.5144697 1.5814005 1.6209598 1.6508920 1.6789722 1.7204792 1.7540465 1.7696859 1.9149295 1.9550015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9196.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1061.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 497.107 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.23810 0.14286 0.19048 143 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201538 -3.4181337 -3.4164517 -3.4144531 -3.4122192 -3.4114151 -2.0537743 -2.0435387 -2.0434945 -2.0434604 -2.0433697 -2.0430285 -2.0428995 -2.0426849 -2.0424658 -2.0421236 -2.0420778 -0.7402570 -0.7327243 -0.7326135 -0.3299391 -0.2450589 0.1729123 0.2192057 0.2563927 0.2755651 0.2776023 0.3328014 0.3345773 0.4109125 0.4188316 0.4390189 0.4407546 0.4441188 0.5390431 0.5396631 0.5941687 0.6707353 0.7764600 0.8339449 0.8616134 0.8919546 0.9380204 0.9481927 0.9983720 1.0668338 1.0754376 1.1114176 1.1520628 1.2007035 1.2330155 1.2986987 1.4105806 1.4428136 1.5534790 1.6076095 1.6550486 1.6845916 1.6956039 1.7407508 1.7641372 1.7808352 1.8687517 1.9604608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 813.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 105.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.820 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 3.8 K= 0.28571 0.19048 0.19048 144 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202533 -3.4173614 -3.4172424 -3.4143752 -3.4121261 -3.4114992 -2.0535413 -2.0435529 -2.0434884 -2.0434624 -2.0433615 -2.0429525 -2.0428597 -2.0426725 -2.0424326 -2.0421300 -2.0420167 -0.7430607 -0.7349526 -0.7315239 -0.3138659 -0.2442155 0.1715139 0.2194711 0.2327620 0.2812203 0.2868171 0.3286103 0.3417466 0.4005781 0.4103209 0.4297501 0.4331653 0.4390277 0.5260024 0.5390583 0.5784604 0.6492562 0.7904691 0.8425552 0.8472517 0.8987319 0.9114440 0.9385562 1.0183368 1.1017716 1.1219678 1.1376499 1.2046055 1.2277928 1.2608607 1.3014032 1.3753340 1.3878413 1.5717831 1.6139569 1.6504053 1.6802676 1.7583033 1.7820307 1.7900683 1.8429368 1.8623307 1.9535893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 958.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 334.375 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.441 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.33333 0.23810 0.19048 145 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203557 -3.4182940 -3.4163341 -3.4142962 -3.4120311 -3.4115862 -2.0532925 -2.0436005 -2.0434997 -2.0434844 -2.0433878 -2.0429115 -2.0428286 -2.0426667 -2.0424110 -2.0421321 -2.0419239 -0.7453165 -0.7374928 -0.7304013 -0.2976685 -0.2428514 0.1616841 0.2013758 0.2400424 0.2867346 0.2979102 0.3252531 0.3479733 0.3882313 0.3995815 0.4187137 0.4275062 0.4390650 0.5115224 0.5374213 0.5693968 0.6187319 0.7935504 0.8300272 0.8496126 0.8672709 0.9228061 0.9493723 1.0545968 1.1425218 1.1608316 1.1729673 1.2493741 1.2580227 1.2910294 1.3177246 1.3275209 1.3564631 1.5516886 1.6235008 1.6546543 1.7125204 1.7579401 1.7794699 1.8684206 1.8820343 1.9214202 1.9304688 1.9596324 1.9897134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1497.701 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1172.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 216.535 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.571 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.38095 0.28571 0.19048 146 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204507 -3.4191680 -3.4154872 -3.4142235 -3.4119433 -3.4116665 -2.0530496 -2.0436388 -2.0435521 -2.0434866 -2.0434152 -2.0428552 -2.0428126 -2.0426671 -2.0424161 -2.0421618 -2.0418169 -0.7468635 -0.7400378 -0.7294307 -0.2830046 -0.2410207 0.1534928 0.1795901 0.2557582 0.2916008 0.3022111 0.3306386 0.3515364 0.3767608 0.3888221 0.4087104 0.4251433 0.4404071 0.4956398 0.5341099 0.5615107 0.5825322 0.7961135 0.8103754 0.8462310 0.8753901 0.9296062 0.9736091 1.0848999 1.1609778 1.1913681 1.1945476 1.2412832 1.2770192 1.2924159 1.3319994 1.3730352 1.3906435 1.5319473 1.6423363 1.6818580 1.7065082 1.7343440 1.8072343 1.8307893 1.8907717 1.9079947 1.9592149 1.9835242 1.9868677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 809.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 593.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 395.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.314 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.42857 0.33333 0.19048 147 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205305 -3.4199039 -3.4147768 -3.4141625 -3.4118692 -3.4117347 -2.0528369 -2.0436766 -2.0436237 -2.0434892 -2.0434397 -2.0428130 -2.0427947 -2.0426458 -2.0424141 -2.0421718 -2.0417107 -0.7476599 -0.7424017 -0.7286742 -0.2713738 -0.2388725 0.1499622 0.1623232 0.2679900 0.2948549 0.2994775 0.3450643 0.3521015 0.3677412 0.3791809 0.4025843 0.4268072 0.4419389 0.4798022 0.5228227 0.5480210 0.5549779 0.7931849 0.8081177 0.8668804 0.8801114 0.9437596 0.9952516 1.0825382 1.1339936 1.1731090 1.2159362 1.2521031 1.2879541 1.3170253 1.3814974 1.4240311 1.4734744 1.5286027 1.6668513 1.6716020 1.7117982 1.7354844 1.7456112 1.8168721 1.8588559 1.8982928 1.9435182 1.9730807 1.9963014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 869.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 367.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 334.509 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.865 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.47619 0.38095 0.19048 148 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205882 -3.4204347 -3.4142659 -3.4141174 -3.4118156 -3.4117825 -2.0526777 -2.0436870 -2.0436385 -2.0434813 -2.0434319 -2.0427795 -2.0427783 -2.0426421 -2.0423999 -2.0421941 -2.0416605 -0.7477429 -0.7444436 -0.7281620 -0.2637096 -0.2367510 0.1502286 0.1506897 0.2743714 0.2938619 0.2993852 0.3507690 0.3571858 0.3634302 0.3712169 0.4055235 0.4321728 0.4431212 0.4650555 0.4927298 0.5398638 0.5426361 0.7875156 0.8288035 0.8785813 0.8989173 0.9637153 1.0020787 1.0620379 1.0876939 1.1353475 1.2341327 1.2613290 1.3311250 1.3621132 1.4281211 1.4619122 1.5397705 1.5664665 1.6300064 1.6760664 1.7024149 1.7089128 1.7625323 1.7815143 1.8316831 1.8813037 1.9092895 1.9565448 1.9906260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 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) 62 Time for los (hamilt) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1304.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 341.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.969 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.52381 0.42857 0.19048 149 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207133 -3.4206187 -3.4140951 -3.4140004 -3.4118072 -3.4117893 -2.0525947 -2.0437220 -2.0436798 -2.0434839 -2.0434200 -2.0427606 -2.0427403 -2.0426481 -2.0423946 -2.0422230 -2.0416429 -0.7471879 -0.7460612 -0.7279065 -0.2600700 -0.2353479 0.1444964 0.1520642 0.2760439 0.2921059 0.3006419 0.3502933 0.3566169 0.3647805 0.3680080 0.4218182 0.4381829 0.4435314 0.4527288 0.4626919 0.5351331 0.5386934 0.7849820 0.8546716 0.8779966 0.9179168 0.9797904 1.0006677 1.0395213 1.0624461 1.1037400 1.2430366 1.2699554 1.3633587 1.4001950 1.4579840 1.4799554 1.5709924 1.5932774 1.6330715 1.6453460 1.6891661 1.7065290 1.7615435 1.7765263 1.8133853 1.8657121 1.9119040 1.9418750 1.9792038 1.9901002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1283.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 454.998 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.90476 0.19048 150 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199560 -3.4199464 -3.4146152 -3.4146042 -3.4124073 -3.4112442 -2.0542212 -2.0435024 -2.0434828 -2.0434432 -2.0434310 -2.0430785 -2.0429393 -2.0426957 -2.0424926 -2.0421276 -2.0420597 -0.7353433 -0.7317147 -0.7293111 -0.3629166 -0.2454181 0.1416078 0.2494693 0.2603710 0.2664245 0.3152562 0.3317049 0.3406484 0.4195421 0.4221807 0.4606690 0.4734808 0.4741287 0.5218311 0.5967950 0.6726226 0.6752637 0.7086083 0.7766106 0.8403381 0.9016219 0.9171154 0.9336649 0.9587429 0.9725214 1.1122427 1.1485114 1.1531905 1.2127800 1.2667847 1.2819693 1.4103051 1.4272756 1.4804359 1.4819057 1.5315266 1.5685779 1.6169725 1.7370467 1.8326550 1.8640389 1.9038095 1.9706610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1445.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 469.444 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.95238 0.19048 151 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200892 -3.4199366 -3.4146216 -3.4144715 -3.4124218 -3.4112316 -2.0542538 -2.0435151 -2.0434961 -2.0434530 -2.0434389 -2.0430796 -2.0429544 -2.0427009 -2.0424984 -2.0421248 -2.0420618 -0.7355543 -0.7301415 -0.7299064 -0.3654129 -0.2453755 0.1386416 0.2491262 0.2624412 0.2669405 0.3133830 0.3363579 0.3428585 0.4202876 0.4212511 0.4623732 0.4767296 0.4810554 0.5155836 0.6114053 0.6562263 0.6968055 0.7033551 0.7587012 0.8446569 0.8978950 0.9075915 0.9358632 0.9481111 0.9674912 1.1205768 1.1427743 1.1749776 1.2214065 1.2736285 1.3001489 1.4005118 1.4370412 1.4399124 1.4754890 1.5081099 1.5540962 1.5966586 1.7590750 1.8538110 1.8722732 1.9342227 1.9342887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1373.125 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 508.565 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.23810 0.09524 0.23810 152 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199385 -3.4185643 -3.4160142 -3.4146577 -3.4122451 -3.4113918 -2.0538622 -2.0435373 -2.0434922 -2.0434426 -2.0433528 -2.0430397 -2.0429005 -2.0426835 -2.0424670 -2.0421192 -2.0420872 -0.7406169 -0.7331602 -0.7303983 -0.3340419 -0.2471579 0.1721238 0.2201180 0.2615618 0.2726484 0.2814337 0.3312918 0.3332383 0.4115483 0.4232196 0.4418172 0.4424592 0.4476533 0.5399012 0.5464491 0.6171513 0.6699548 0.7558055 0.8456253 0.8497508 0.8795186 0.9491917 0.9524674 0.9942226 1.0596957 1.0761791 1.1066026 1.1355140 1.1755718 1.2305831 1.3016011 1.4191399 1.4737787 1.5295578 1.6015837 1.6264263 1.6814243 1.7026819 1.7279239 1.7602623 1.7745816 1.9006749 1.9431171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1373.125 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 420.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.28571 0.14286 0.23810 153 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200328 -3.4177124 -3.4168826 -3.4145833 -3.4121569 -3.4114730 -2.0536585 -2.0435709 -2.0435016 -2.0434602 -2.0433404 -2.0430025 -2.0428711 -2.0426807 -2.0424541 -2.0421358 -2.0420690 -0.7436196 -0.7322177 -0.7320378 -0.3190522 -0.2468806 0.1759672 0.2143386 0.2440695 0.2773102 0.2841463 0.3274867 0.3410727 0.4033171 0.4160984 0.4343986 0.4351996 0.4396232 0.5286163 0.5463135 0.5954496 0.6531868 0.7773200 0.8448078 0.8571205 0.8869153 0.9314039 0.9537168 0.9911110 1.0714198 1.0960062 1.1270219 1.1834101 1.2151894 1.2489175 1.3152511 1.3929457 1.4075483 1.5649364 1.6094454 1.6524357 1.6805218 1.7295618 1.7760575 1.7914725 1.8041362 1.8666902 1.9505903 1.9995746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 427.915 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.19048 0.23810 154 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201346 -3.4178133 -3.4168017 -3.4145036 -3.4120615 -3.4115596 -2.0534294 -2.0435970 -2.0434992 -2.0434729 -2.0433430 -2.0429386 -2.0428498 -2.0426680 -2.0424218 -2.0421401 -2.0419851 -0.7460535 -0.7345005 -0.7309412 -0.3031849 -0.2462245 0.1676617 0.2084233 0.2373203 0.2825714 0.2939133 0.3237644 0.3481562 0.3914590 0.4061862 0.4264198 0.4278991 0.4377227 0.5177044 0.5436300 0.5799197 0.6291420 0.7844603 0.8375205 0.8573147 0.8864711 0.9196326 0.9531234 1.0102212 1.1089660 1.1275980 1.1519682 1.2408608 1.2488519 1.2848424 1.3244492 1.3480552 1.3681821 1.5595625 1.6217151 1.6514471 1.6820719 1.7767200 1.7900341 1.8271195 1.8560821 1.8789995 1.9269505 1.9835303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.460 109.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 443.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 3.3 K= 0.38095 0.23810 0.23810 155 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202337 -3.4187266 -3.4159135 -3.4144258 -3.4119696 -3.4116446 -2.0531944 -2.0436250 -2.0435275 -2.0434842 -2.0433777 -2.0428732 -2.0428190 -2.0426709 -2.0424080 -2.0421377 -2.0418908 -0.7477140 -0.7370592 -0.7299445 -0.2880627 -0.2451374 0.1582708 0.1893638 0.2503292 0.2873982 0.3009774 0.3248798 0.3528143 0.3793796 0.3955812 0.4169342 0.4245527 0.4386649 0.5040267 0.5389253 0.5695634 0.5983378 0.7889078 0.8287463 0.8446598 0.8722434 0.9430965 0.9635878 1.0448185 1.1479926 1.1591251 1.1653975 1.2416590 1.2713727 1.3027255 1.3380636 1.3696724 1.3781699 1.5369404 1.6220807 1.6679932 1.7073519 1.7494903 1.7949317 1.8186173 1.8858665 1.9053167 1.9436263 1.9708909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8902.999 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1483.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 481.243 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.105 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.42857 0.28571 0.23810 156 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203218 -3.4195396 -3.4151262 -3.4143573 -3.4118876 -3.4117201 -2.0529760 -2.0436663 -2.0435780 -2.0434789 -2.0434140 -2.0428194 -2.0428118 -2.0426520 -2.0424002 -2.0421467 -2.0417931 -0.7485194 -0.7396810 -0.7291296 -0.2753390 -0.2435652 0.1530504 0.1717629 0.2636336 0.2908173 0.3003810 0.3355486 0.3538839 0.3694886 0.3855763 0.4093705 0.4255775 0.4402419 0.4887270 0.5291414 0.5582189 0.5697737 0.7950898 0.8106330 0.8520431 0.8796448 0.9471772 0.9924660 1.0663469 1.1472966 1.1719803 1.1809789 1.2284043 1.2705535 1.3262581 1.3637890 1.4196064 1.4513692 1.5284320 1.6350514 1.6858362 1.6916982 1.7353639 1.7509386 1.8074061 1.8657402 1.9155913 1.9662988 1.9865364 1.9912847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8779.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1463.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 474.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.47619 0.33333 0.23810 157 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203905 -3.4201804 -3.4145083 -3.4143031 -3.4118242 -3.4117784 -2.0527958 -2.0436761 -2.0436275 -2.0434615 -2.0434306 -2.0427961 -2.0427898 -2.0426454 -2.0423896 -2.0421527 -2.0417048 -0.7484938 -0.7421922 -0.7285373 -0.2663571 -0.2415109 0.1524616 0.1585879 0.2717645 0.2922056 0.2984515 0.3479936 0.3526143 0.3635995 0.3767771 0.4069638 0.4303772 0.4416632 0.4741399 0.5071765 0.5465392 0.5530354 0.7972823 0.8127840 0.8726241 0.8891815 0.9553157 1.0062322 1.0608612 1.1103385 1.1502629 1.2079528 1.2453120 1.3014353 1.3411911 1.4043727 1.4579763 1.5265156 1.5517554 1.6374089 1.6642343 1.6915818 1.7064460 1.7553639 1.7846474 1.8382753 1.9120547 1.9438407 1.9732506 1.9927172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8779.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1463.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 474.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.226 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.52381 0.38095 0.23810 158 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205893 -3.4204347 -3.4142689 -3.4141151 -3.4118157 -3.4117834 -2.0526789 -2.0436867 -2.0436602 -2.0434684 -2.0434298 -2.0427829 -2.0427729 -2.0426467 -2.0423932 -2.0421946 -2.0416756 -0.7477326 -0.7444475 -0.7281814 -0.2614851 -0.2394881 0.1505066 0.1544521 0.2738795 0.2922438 0.2985055 0.3502988 0.3530714 0.3648423 0.3701646 0.4140226 0.4357164 0.4425990 0.4619805 0.4807374 0.5380220 0.5457802 0.7936445 0.8369148 0.8817296 0.9050648 0.9651017 0.9976509 1.0554914 1.0738797 1.1247254 1.2211159 1.2713301 1.3375204 1.3688108 1.4291310 1.4704057 1.5569657 1.5945997 1.6338341 1.6623680 1.6881981 1.7067934 1.7613212 1.7716809 1.8207151 1.8731739 1.9310480 1.9484129 1.9735602 1.9998188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1449.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 470.121 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.969 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.57143 0.42857 0.23810 159 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207293 -3.4204503 -3.4142557 -3.4139817 -3.4118284 -3.4117694 -2.0526388 -2.0437025 -2.0436941 -2.0434680 -2.0434263 -2.0427618 -2.0427370 -2.0426503 -2.0423818 -2.0421968 -2.0416706 -0.7465075 -0.7461685 -0.7280633 -0.2600264 -0.2386113 0.1478158 0.1556681 0.2737729 0.2920007 0.2989711 0.3498221 0.3527297 0.3661136 0.3681344 0.4274878 0.4306798 0.4436056 0.4591251 0.4656753 0.5343175 0.5441966 0.7924006 0.8552854 0.8812803 0.9073721 0.9677811 1.0039964 1.0343533 1.0699549 1.1127099 1.2250645 1.2833623 1.3530675 1.3848830 1.4473133 1.4567365 1.5612856 1.6045456 1.6303048 1.6721863 1.7017171 1.7385133 1.7429971 1.7535088 1.8260162 1.8436557 1.9334271 1.9478361 1.9555369 1.9674602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1532.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 497.107 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.85714 0.23810 160 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198119 -3.4197908 -3.4147765 -3.4147542 -3.4123730 -3.4112759 -2.0541439 -2.0435039 -2.0434840 -2.0434449 -2.0434302 -2.0430843 -2.0429424 -2.0427018 -2.0425065 -2.0421323 -2.0421108 -0.7349160 -0.7342334 -0.7290785 -0.3558704 -0.2470298 0.1505055 0.2445991 0.2592042 0.2668067 0.3184648 0.3195917 0.3375227 0.4176720 0.4246316 0.4565249 0.4638002 0.4657065 0.5326259 0.5757216 0.6676625 0.6744629 0.7072855 0.8077874 0.8311384 0.9020187 0.9304881 0.9491279 0.9635445 0.9967948 1.0954640 1.1331569 1.1349493 1.1967452 1.2455023 1.2788559 1.4247203 1.4388412 1.5120926 1.5238334 1.5718985 1.6075296 1.6620285 1.6899616 1.7952960 1.8201929 1.8939579 1.9792503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1600.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 222.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.846 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.90476 0.23810 161 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200729 -3.4197709 -3.4147894 -3.4144919 -3.4124010 -3.4112504 -2.0542036 -2.0435152 -2.0434746 -2.0434510 -2.0434343 -2.0430928 -2.0429345 -2.0426951 -2.0425027 -2.0421120 -2.0420880 -0.7352997 -0.7316789 -0.7298402 -0.3606756 -0.2469205 0.1449723 0.2480058 0.2595403 0.2673950 0.3158940 0.3273699 0.3414259 0.4199189 0.4225379 0.4599345 0.4694721 0.4751131 0.5221161 0.5979308 0.6457287 0.6928169 0.7085532 0.7803722 0.8395275 0.9093086 0.9217142 0.9338333 0.9514667 0.9840435 1.1068491 1.1208148 1.1658828 1.2080199 1.2590663 1.3077753 1.4020870 1.4411599 1.4624257 1.5078658 1.5438280 1.5835867 1.6291960 1.7218737 1.8176604 1.8408066 1.9130009 1.9581366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 994.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 277.060 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.457 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.28571 0.09524 0.28571 162 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197524 -3.4181746 -3.4164141 -3.4148526 -3.4121794 -3.4114536 -2.0537506 -2.0435717 -2.0435089 -2.0434496 -2.0433197 -2.0430245 -2.0428926 -2.0426902 -2.0424555 -2.0421312 -2.0421201 -0.7440726 -0.7324787 -0.7300085 -0.3226208 -0.2494336 0.1788015 0.2099907 0.2531303 0.2742877 0.2841965 0.3252007 0.3408017 0.4055805 0.4212520 0.4351875 0.4373113 0.4409756 0.5304220 0.5560878 0.6165132 0.6531271 0.7632930 0.8416797 0.8624885 0.8687475 0.9366806 0.9529093 1.0069008 1.0616794 1.0773449 1.1216835 1.1739355 1.1941457 1.2234901 1.3341651 1.3993766 1.4353896 1.5453964 1.5985976 1.6469853 1.6855694 1.7074097 1.7491362 1.7938717 1.8108864 1.8975514 1.9393233 1.9941756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1177.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 144.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.8 K= 0.33333 0.14286 0.28571 163 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198497 -3.4173229 -3.4172817 -3.4147736 -3.4120869 -3.4115383 -2.0535517 -2.0435817 -2.0434982 -2.0434568 -2.0433149 -2.0429521 -2.0428585 -2.0426698 -2.0424313 -2.0421415 -2.0420424 -0.7467196 -0.7317976 -0.7314288 -0.3076081 -0.2495314 0.1733342 0.2069082 0.2422003 0.2791432 0.2912560 0.3215462 0.3486795 0.3951940 0.4123559 0.4278293 0.4322702 0.4355062 0.5227149 0.5532336 0.5956223 0.6347541 0.7740672 0.8401329 0.8637762 0.8965973 0.9163343 0.9529348 0.9976974 1.0735192 1.0997388 1.1423437 1.2289184 1.2318916 1.2657189 1.3424856 1.3728353 1.3755996 1.5549956 1.6223675 1.6481783 1.6680548 1.7687209 1.7986113 1.8083720 1.8243450 1.8767167 1.9319296 1.9822784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1490.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 388.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.38095 0.19048 0.28571 164 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199505 -3.4182545 -3.4163715 -3.4146931 -3.4119923 -3.4116255 -2.0533360 -2.0436160 -2.0435056 -2.0434795 -2.0433273 -2.0429022 -2.0428472 -2.0426723 -2.0424155 -2.0421434 -2.0419563 -0.7485492 -0.7341024 -0.7304530 -0.2925796 -0.2493524 0.1633888 0.1954498 0.2478448 0.2839127 0.2987750 0.3204971 0.3545803 0.3828401 0.4024849 0.4233025 0.4240465 0.4358687 0.5126951 0.5476693 0.5801859 0.6096276 0.7781798 0.8381730 0.8594367 0.8761620 0.9391754 0.9646470 1.0089907 1.1058549 1.1265789 1.1606766 1.2420658 1.2689777 1.2979570 1.3344420 1.3673333 1.3899473 1.5410948 1.6169729 1.6540642 1.6912747 1.7700165 1.7915184 1.8076393 1.8610530 1.8807957 1.9477348 1.9602447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1646.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 408.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.42857 0.23810 0.28571 165 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200448 -3.4191257 -3.4155236 -3.4146178 -3.4119047 -3.4117067 -2.0531236 -2.0436501 -2.0435442 -2.0434742 -2.0433749 -2.0428371 -2.0428162 -2.0426475 -2.0423942 -2.0421338 -2.0418510 -0.7494380 -0.7367291 -0.7296209 -0.2792269 -0.2486910 0.1568585 0.1798862 0.2598872 0.2873772 0.3002823 0.3273134 0.3566852 0.3719378 0.3926275 0.4162955 0.4238004 0.4374794 0.4988960 0.5380422 0.5679809 0.5836599 0.7847519 0.8297727 0.8449653 0.8749207 0.9601170 0.9849173 1.0383597 1.1290798 1.1457484 1.1735745 1.2149240 1.2632470 1.3208524 1.3715078 1.4142713 1.4336004 1.5323669 1.6083038 1.6718955 1.7028790 1.7235988 1.7585330 1.7909157 1.8747788 1.9107359 1.9529570 1.9939493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) : 0.2 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1755.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 394.569 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.954 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.47619 0.28571 0.28571 166 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201237 -3.4198605 -3.4148130 -3.4145546 -3.4118316 -3.4117752 -2.0529361 -2.0436713 -2.0435986 -2.0434676 -2.0434076 -2.0428061 -2.0428029 -2.0426410 -2.0423887 -2.0421374 -2.0417587 -0.7493847 -0.7394845 -0.7289840 -0.2692804 -0.2471391 0.1552881 0.1667158 0.2689533 0.2888874 0.2987397 0.3383420 0.3551244 0.3647807 0.3835126 0.4116051 0.4283670 0.4392699 0.4845136 0.5200353 0.5549779 0.5661212 0.7938177 0.8143063 0.8581424 0.8853211 0.9617151 1.0065150 1.0531790 1.1226380 1.1519627 1.1737960 1.2221861 1.2683416 1.3572828 1.3834869 1.4519926 1.5066303 1.5467083 1.6199657 1.6614345 1.6788779 1.6968925 1.7442333 1.7937466 1.8472818 1.9359203 1.9556270 1.9828302 1.9988711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1646.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 390.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.954 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.52381 0.33333 0.28571 167 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203909 -3.4201801 -3.4145097 -3.4143013 -3.4118239 -3.4117787 -2.0527962 -2.0436762 -2.0436380 -2.0434497 -2.0434299 -2.0428064 -2.0427906 -2.0426529 -2.0423905 -2.0421588 -2.0417304 -0.7484850 -0.7421935 -0.7285604 -0.2637346 -0.2446358 0.1573312 0.1576869 0.2713721 0.2904352 0.2978029 0.3454546 0.3527490 0.3635131 0.3756932 0.4126021 0.4333655 0.4410267 0.4726943 0.4977954 0.5436014 0.5558319 0.8006171 0.8190930 0.8745383 0.8966440 0.9648661 0.9995288 1.0529751 1.0999002 1.1355964 1.1968263 1.2418226 1.3116559 1.3636883 1.4004975 1.4687968 1.5355004 1.5867954 1.6357736 1.6505938 1.6790740 1.7005596 1.7518526 1.7821595 1.8218934 1.9078971 1.9302820 1.9737111 1.9917384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 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) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1520.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 143.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.832 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.6 K= 0.57143 0.38095 0.28571 168 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206681 -3.4202096 -3.4144848 -3.4140353 -3.4118489 -3.4117506 -2.0527215 -2.0436835 -2.0436419 -2.0434407 -2.0434267 -2.0427912 -2.0427722 -2.0426516 -2.0423758 -2.0421625 -2.0416953 -0.7469082 -0.7446699 -0.7283501 -0.2616591 -0.2426002 0.1530455 0.1599962 0.2701645 0.2917825 0.2976065 0.3463117 0.3517203 0.3666030 0.3701596 0.4208938 0.4312861 0.4428391 0.4671610 0.4815654 0.5355138 0.5516839 0.7994654 0.8430515 0.8795150 0.8971351 0.9675387 0.9970499 1.0420549 1.0809395 1.1274579 1.2031375 1.2801043 1.3374611 1.3721769 1.4069517 1.4530544 1.5302748 1.6149656 1.6343615 1.6899015 1.7111872 1.7215667 1.7434033 1.7574659 1.8166297 1.8567623 1.9365239 1.9570383 1.9623174 1.9789358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1645.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 396.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.346 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.80952 0.28571 169 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196140 -3.4195784 -3.4149958 -3.4149600 -3.4123250 -3.4113194 -2.0540467 -2.0435113 -2.0434918 -2.0434261 -2.0433984 -2.0430850 -2.0429414 -2.0427042 -2.0424872 -2.0421436 -2.0421328 -0.7374335 -0.7343028 -0.7287820 -0.3467420 -0.2488531 0.1612448 0.2337826 0.2619617 0.2677056 0.3029176 0.3253554 0.3331967 0.4145282 0.4273901 0.4508391 0.4550004 0.4565991 0.5446114 0.5569417 0.6595160 0.6704182 0.7150036 0.8220716 0.8381323 0.8891748 0.9274590 0.9589339 0.9868659 1.0272108 1.0896801 1.1245032 1.1303964 1.1775578 1.2194510 1.2880673 1.4341542 1.4588693 1.5353002 1.5665795 1.5953104 1.6171719 1.6970122 1.6983058 1.7609173 1.7948991 1.8879143 1.9811290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1732.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 415.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.166 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.85714 0.28571 170 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199961 -3.4195523 -3.4150137 -3.4145757 -3.4123667 -3.4112819 -2.0541260 -2.0435239 -2.0434745 -2.0434489 -2.0434345 -2.0430924 -2.0429337 -2.0426978 -2.0424987 -2.0421085 -2.0421071 -0.7348849 -0.7341739 -0.7296024 -0.3535581 -0.2486004 0.1538708 0.2419253 0.2600784 0.2678852 0.3141334 0.3200441 0.3382154 0.4176427 0.4253534 0.4559030 0.4610197 0.4664829 0.5314072 0.5782087 0.6443919 0.6815492 0.7157013 0.8073301 0.8322755 0.9048673 0.9293458 0.9531946 0.9599637 1.0013165 1.0932058 1.1149994 1.1544715 1.1880655 1.2484832 1.3032492 1.4074397 1.4547056 1.4921803 1.5414867 1.5881409 1.6172016 1.6526287 1.6989464 1.7846737 1.8089763 1.8930468 1.9720072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1600.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 377.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.90476 0.28571 171 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201334 -3.4195376 -3.4150250 -3.4144368 -3.4123803 -3.4112688 -2.0541528 -2.0435040 -2.0434721 -2.0434488 -2.0434321 -2.0430627 -2.0429387 -2.0427022 -2.0424862 -2.0421198 -2.0420756 -0.7350582 -0.7318914 -0.7310542 -0.3559041 -0.2485041 0.1512655 0.2441705 0.2594185 0.2687931 0.3175875 0.3179493 0.3409787 0.4203451 0.4229897 0.4577162 0.4632429 0.4714571 0.5242127 0.5949910 0.6251706 0.6876610 0.7227058 0.7910513 0.8409522 0.9158098 0.9311664 0.9403929 0.9449441 0.9973946 1.1006558 1.1041199 1.1730537 1.1875470 1.2476269 1.3332732 1.3956360 1.4623170 1.4653084 1.5171017 1.5823424 1.6110862 1.6392947 1.7106484 1.7875316 1.8213535 1.9201048 1.9410854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1518.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 404.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.09524 0.33333 172 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195097 -3.4177642 -3.4168328 -3.4151008 -3.4121052 -3.4115225 -2.0536474 -2.0435763 -2.0435045 -2.0434470 -2.0432776 -2.0429750 -2.0428865 -2.0426777 -2.0424499 -2.0421455 -2.0421113 -0.7472435 -0.7318334 -0.7296416 -0.3106749 -0.2524305 0.1782124 0.2011285 0.2499343 0.2767091 0.2903353 0.3186911 0.3492677 0.3992440 0.4174811 0.4275418 0.4323864 0.4361827 0.5272458 0.5645222 0.6152072 0.6361623 0.7646157 0.8355753 0.8584728 0.8878457 0.9142777 0.9518094 1.0215909 1.0515718 1.0836253 1.1403272 1.2015619 1.2267740 1.2420608 1.3602828 1.3784690 1.3996114 1.5389980 1.5999320 1.6511147 1.6703649 1.7347538 1.7784341 1.8193694 1.8461838 1.8951081 1.9360261 1.9556034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1438.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 182.240 Mflops Seclr4(Backtransform (CPU)) : 0.420 16.547 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.6 K= 0.38095 0.14286 0.33333 173 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196101 -3.4177634 -3.4168520 -3.4150186 -3.4120110 -3.4116106 -2.0534626 -2.0436181 -2.0435038 -2.0434819 -2.0432836 -2.0429271 -2.0428794 -2.0426767 -2.0424128 -2.0421270 -2.0420458 -0.7492901 -0.7314452 -0.7309119 -0.2962671 -0.2532035 0.1681171 0.1960595 0.2498979 0.2815077 0.2968985 0.3164136 0.3564947 0.3874547 0.4087396 0.4218546 0.4283277 0.4324550 0.5215077 0.5588742 0.5951461 0.6165786 0.7677563 0.8400620 0.8652416 0.8978104 0.9171252 0.9477140 1.0163068 1.0687412 1.1014316 1.1572110 1.2252960 1.2663150 1.3019095 1.3176119 1.3687791 1.4115079 1.5316409 1.6204212 1.6498024 1.6721196 1.7696847 1.7864521 1.7996503 1.8575185 1.8630619 1.9499704 1.9743273 1.9984506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 949.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 529.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.42857 0.19048 0.33333 174 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197070 -3.4186731 -3.4159618 -3.4149387 -3.4119194 -3.4116962 -2.0532693 -2.0436373 -2.0435150 -2.0434817 -2.0433262 -2.0428743 -2.0428501 -2.0426609 -2.0424037 -2.0421281 -2.0419410 -0.7503323 -0.7338100 -0.7301054 -0.2827823 -0.2536609 0.1606153 0.1849605 0.2582381 0.2853482 0.2993670 0.3202579 0.3601118 0.3756116 0.3996893 0.4203786 0.4224331 0.4337017 0.5107414 0.5501135 0.5793482 0.5937772 0.7729697 0.8426743 0.8567429 0.8700923 0.9503131 0.9802355 1.0221725 1.0885025 1.1231706 1.1749529 1.2130680 1.2665895 1.2971472 1.3690587 1.4134161 1.4296917 1.5363787 1.5972554 1.6577261 1.6958155 1.7269643 1.7547444 1.7816454 1.8592322 1.9090125 1.9629503 1.9894594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 529.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 128.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 3.2 K= 0.47619 0.23810 0.33333 175 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197932 -3.4194843 -3.4151720 -3.4148680 -3.4118379 -3.4117719 -2.0530866 -2.0436530 -2.0435493 -2.0434654 -2.0433614 -2.0428225 -2.0428129 -2.0426386 -2.0423831 -2.0421138 -2.0418327 -0.7503337 -0.7365527 -0.7294625 -0.2722299 -0.2530250 0.1582493 0.1734119 0.2665684 0.2867896 0.2984516 0.3291959 0.3591142 0.3669651 0.3908523 0.4165452 0.4255655 0.4359143 0.4967705 0.5341367 0.5650878 0.5776187 0.7812098 0.8302242 0.8500112 0.8774157 0.9681641 1.0045692 1.0415339 1.1041705 1.1349254 1.1665665 1.2121138 1.2480320 1.3368383 1.4036638 1.4332244 1.4898370 1.5491893 1.5960313 1.6578627 1.6679125 1.6971289 1.7312921 1.7916520 1.8547059 1.9390784 1.9512880 1.9971614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1706.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 640.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 159.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.52381 0.28571 0.33333 176 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201226 -3.4198609 -3.4148122 -3.4145539 -3.4118313 -3.4117742 -2.0529352 -2.0436534 -2.0435798 -2.0434515 -2.0433873 -2.0428104 -2.0427880 -2.0426388 -2.0423833 -2.0421269 -2.0417512 -0.7493763 -0.7394835 -0.7290081 -0.2666216 -0.2501970 0.1604271 0.1644713 0.2690872 0.2878185 0.2980207 0.3368551 0.3557023 0.3636202 0.3827195 0.4149375 0.4307372 0.4386846 0.4846542 0.5138782 0.5521245 0.5672437 0.7922886 0.8192793 0.8630198 0.8886938 0.9732732 1.0022179 1.0488358 1.1144929 1.1352380 1.1716594 1.2143473 1.2730677 1.3703094 1.3946671 1.4589808 1.5142454 1.5727392 1.6167931 1.6427279 1.6783812 1.6887605 1.7340531 1.7988155 1.8334984 1.9140390 1.9387704 1.9919110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1592.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 419.490 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.614 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.57143 0.33333 0.33333 177 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205311 -3.4199038 -3.4147767 -3.4141600 -3.4118684 -3.4117339 -2.0528352 -2.0436590 -2.0436145 -2.0434321 -2.0434138 -2.0428072 -2.0427925 -2.0426329 -2.0423780 -2.0421439 -2.0417033 -0.7476314 -0.7424057 -0.7287414 -0.2649841 -0.2466555 0.1589642 0.1645542 0.2663372 0.2903196 0.2975950 0.3397510 0.3532574 0.3653096 0.3758271 0.4181519 0.4309818 0.4416282 0.4776041 0.4992452 0.5400368 0.5609506 0.8018458 0.8264384 0.8743852 0.8887738 0.9761035 0.9933922 1.0423127 1.1019724 1.1370066 1.1827045 1.2442035 1.3165090 1.3702934 1.3863416 1.4503673 1.5008538 1.6079363 1.6194154 1.6920575 1.7003889 1.7093989 1.7524255 1.7673839 1.8070722 1.8953447 1.9132261 1.9686139 1.9856806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 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) : 0.2 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 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) : 1.7 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1828.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 177.811 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.701 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.1 K= 0.61905 0.38095 0.33333 178 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206710 -3.4199187 -3.4147643 -3.4140258 -3.4118820 -3.4117197 -2.0528005 -2.0436682 -2.0436243 -2.0434317 -2.0434204 -2.0428050 -2.0427700 -2.0426399 -2.0423656 -2.0421601 -2.0416835 -0.7457158 -0.7447105 -0.7286542 -0.2647250 -0.2451761 0.1571626 0.1665996 0.2644886 0.2915659 0.2972821 0.3400052 0.3525433 0.3679249 0.3719219 0.4247337 0.4258571 0.4424219 0.4757760 0.4945362 0.5343924 0.5589578 0.8031014 0.8434779 0.8673733 0.8870966 0.9789131 0.9908230 1.0434997 1.0852695 1.1406404 1.1840181 1.2779901 1.3229564 1.3757104 1.3810100 1.4283453 1.4941289 1.6200150 1.6441212 1.7070490 1.7202746 1.7297062 1.7332601 1.7505801 1.8155193 1.8595426 1.9338546 1.9531046 1.9663810 1.9930990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) : 0.8 number of local orbitals, nlo (hamilt) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1392.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 426.736 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.127 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.76190 0.33333 179 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193656 -3.4193141 -3.4152670 -3.4152157 -3.4122660 -3.4113736 -2.0539386 -2.0435273 -2.0435127 -2.0434197 -2.0433495 -2.0430682 -2.0429215 -2.0426972 -2.0424731 -2.0421448 -2.0421261 -0.7409371 -0.7336251 -0.7284463 -0.3360109 -0.2509014 0.1723405 0.2201334 0.2641551 0.2692896 0.2899992 0.3277302 0.3324866 0.4106644 0.4288555 0.4438222 0.4469795 0.4484604 0.5432631 0.5569448 0.6524178 0.6592400 0.7304643 0.8147101 0.8647391 0.8681815 0.9253498 0.9420065 1.0225095 1.0519306 1.0941580 1.1390338 1.1431902 1.1583668 1.1927532 1.3119668 1.4272787 1.4838038 1.5123804 1.5936372 1.5994377 1.6421209 1.7017584 1.7257454 1.7535580 1.8213467 1.8976331 1.9816682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1637.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 928.150 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.127 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 1.04762 0.80952 0.33333 180 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198588 -3.4192827 -3.4152886 -3.4147203 -3.4123194 -3.4113247 -2.0540280 -2.0435293 -2.0434891 -2.0434333 -2.0433992 -2.0430748 -2.0429398 -2.0427052 -2.0424684 -2.0421318 -2.0421058 -0.7373608 -0.7342695 -0.7292948 -0.3444407 -0.2503597 0.1643566 0.2314220 0.2632337 0.2688337 0.2988680 0.3256278 0.3336243 0.4140598 0.4280042 0.4503731 0.4528933 0.4577497 0.5421313 0.5600584 0.6445251 0.6683003 0.7253083 0.8247068 0.8337331 0.8863613 0.9270557 0.9586544 0.9884828 1.0240668 1.0945661 1.1229707 1.1476562 1.1649185 1.2408906 1.3011074 1.4113894 1.4732430 1.5130353 1.5721096 1.5953947 1.6354467 1.6792742 1.7213183 1.7662453 1.7825080 1.8889898 1.9741705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 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) 62 Time for los (hamilt) : 0.2 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 563.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 437.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.082 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.85714 0.33333 181 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201309 -3.4192542 -3.4153118 -3.4144477 -3.4123469 -3.4112991 -2.0540736 -2.0435301 -2.0434680 -2.0434416 -2.0434258 -2.0430719 -2.0429219 -2.0426993 -2.0424746 -2.0421304 -2.0421024 -0.7346642 -0.7340450 -0.7310809 -0.3488672 -0.2500678 0.1598619 0.2370097 0.2618715 0.2699383 0.3042729 0.3215237 0.3382589 0.4184048 0.4248250 0.4540138 0.4560867 0.4644134 0.5294590 0.5808648 0.6201903 0.6758494 0.7338310 0.8075529 0.8411316 0.9038590 0.9328835 0.9532063 0.9655450 1.0044575 1.0966174 1.1098767 1.1610464 1.1744872 1.2458968 1.3418554 1.3914322 1.4736458 1.4831293 1.5427634 1.6027529 1.6364211 1.6545653 1.7186503 1.7601420 1.8111196 1.8968911 1.9400538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8944.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1788.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 503.918 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 0.9 K= 0.38095 0.09524 0.38095 182 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192185 -3.4173436 -3.4172623 -3.4153966 -3.4120243 -3.4115983 -2.0535611 -2.0435836 -2.0435018 -2.0434427 -2.0432321 -2.0429458 -2.0428900 -2.0426503 -2.0424116 -2.0421384 -2.0420953 -0.7498684 -0.7312845 -0.7293327 -0.2988777 -0.2563628 0.1717618 0.1930757 0.2549040 0.2799640 0.2960720 0.3124827 0.3581944 0.3929825 0.4135148 0.4203026 0.4257273 0.4332715 0.5300666 0.5701184 0.6122311 0.6217041 0.7593192 0.8342603 0.8608260 0.8901591 0.9099761 0.9488398 1.0269089 1.0468911 1.0977970 1.1533801 1.2004932 1.2654253 1.2853318 1.3221529 1.3739065 1.4313062 1.5141696 1.5982453 1.6320414 1.6905914 1.7441775 1.7825316 1.8280074 1.8434365 1.8760918 1.9385024 1.9684994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1088.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.110 70.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.846 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.0, HORB = 0.0, DIAG = 5.4 K= 0.42857 0.14286 0.38095 183 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193176 -3.4181914 -3.4164311 -3.4153138 -3.4119317 -3.4116885 -2.0533988 -2.0436331 -2.0435185 -2.0434848 -2.0432723 -2.0429042 -2.0428614 -2.0426615 -2.0424267 -2.0421389 -2.0420190 -0.7511218 -0.7311892 -0.7305400 -0.2857638 -0.2580044 0.1634475 0.1867345 0.2594218 0.2845576 0.2984443 0.3139763 0.3637148 0.3807247 0.4059490 0.4177383 0.4233652 0.4306345 0.5240197 0.5622195 0.5949763 0.6003634 0.7619881 0.8428180 0.8664939 0.8842168 0.9181458 0.9653037 1.0315349 1.0565963 1.1105540 1.1688059 1.2126060 1.2631595 1.2924143 1.3427412 1.4098358 1.4406197 1.5330494 1.5890152 1.6623085 1.6746530 1.7262672 1.7385326 1.7996955 1.8479226 1.8937919 1.9815061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 984.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 483.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 412.167 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.47619 0.19048 0.38095 184 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194083 -3.4190608 -3.4155807 -3.4152369 -3.4118448 -3.4117701 -2.0532345 -2.0436575 -2.0435193 -2.0434908 -2.0433268 -2.0428612 -2.0428253 -2.0426461 -2.0424123 -2.0421269 -2.0419138 -0.7512571 -0.7336551 -0.7299319 -0.2749708 -0.2586110 0.1604701 0.1780219 0.2654337 0.2868061 0.2972898 0.3210384 0.3641102 0.3703885 0.3980825 0.4193833 0.4219321 0.4321772 0.5114259 0.5499941 0.5766158 0.5859537 0.7690574 0.8473847 0.8521586 0.8706608 0.9462232 1.0073340 1.0352810 1.0671190 1.1244208 1.1748520 1.1987640 1.2506253 1.3055946 1.3994911 1.4270786 1.4785787 1.5557835 1.5877010 1.6326688 1.6669534 1.7068579 1.7166191 1.7888055 1.8474257 1.9314304 1.9687478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 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) : 0.1 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1422.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1113.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 291.792 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.52381 0.23810 0.38095 185 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197929 -3.4194842 -3.4151719 -3.4148677 -3.4118379 -3.4117713 -2.0530860 -2.0436455 -2.0435441 -2.0434594 -2.0433531 -2.0428221 -2.0428055 -2.0426250 -2.0423965 -2.0421220 -2.0418251 -0.7503269 -0.7365517 -0.7294852 -0.2699006 -0.2556130 0.1626352 0.1703636 0.2674118 0.2865553 0.2978081 0.3280724 0.3599253 0.3654415 0.3903985 0.4179982 0.4274195 0.4356337 0.4982108 0.5305228 0.5629320 0.5773196 0.7780827 0.8305051 0.8565917 0.8798639 0.9689407 1.0065782 1.0451350 1.0995504 1.1297683 1.1554433 1.2182294 1.2397775 1.3418771 1.4189776 1.4375630 1.4950419 1.5639100 1.5947822 1.6389320 1.6729960 1.6888942 1.7163968 1.8029936 1.8425132 1.9223108 1.9473720 1.9903113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1219.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1969.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 232.243 Mflops Seclr4(Backtransform (CPU)) : 0.060 110.887 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.28571 0.38095 186 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203208 -3.4195401 -3.4151248 -3.4143561 -3.4118879 -3.4117187 -2.0529739 -2.0436460 -2.0435739 -2.0434500 -2.0433854 -2.0428256 -2.0427947 -2.0426356 -2.0423977 -2.0421289 -2.0417710 -0.7484959 -0.7396793 -0.7292017 -0.2696141 -0.2504155 0.1642012 0.1689402 0.2633554 0.2882058 0.2984127 0.3319820 0.3555985 0.3655024 0.3831493 0.4189836 0.4296820 0.4398053 0.4896081 0.5155842 0.5493062 0.5708121 0.7901483 0.8245663 0.8679361 0.8824531 0.9787413 0.9941855 1.0397747 1.1216683 1.1364912 1.1677375 1.2109018 1.2787517 1.3530962 1.4059983 1.4432373 1.4740861 1.5829539 1.5982621 1.6755314 1.6934216 1.7156526 1.7410312 1.7872108 1.8247015 1.8872213 1.9217045 1.9827351 1.9992724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 728.178 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1048.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 314.888 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.33333 0.38095 187 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205982 -3.4195693 -3.4151008 -3.4140895 -3.4119142 -3.4116912 -2.0529142 -2.0436598 -2.0436076 -2.0434435 -2.0434051 -2.0428370 -2.0428020 -2.0426505 -2.0424001 -2.0421581 -2.0417578 -0.7460500 -0.7427641 -0.7290659 -0.2701163 -0.2471665 0.1618453 0.1734647 0.2586748 0.2904364 0.2980770 0.3329831 0.3534073 0.3683727 0.3771614 0.4227502 0.4276390 0.4415616 0.4856742 0.5121446 0.5367605 0.5672317 0.8002016 0.8327741 0.8653703 0.8795852 0.9811686 0.9863620 1.0487117 1.0995288 1.1509510 1.1685069 1.2495206 1.3118255 1.3374907 1.3907537 1.4202538 1.4611506 1.6119344 1.6299598 1.6967325 1.7110899 1.7240664 1.7475740 1.7660098 1.8121634 1.8866531 1.9237203 1.9544203 1.9754716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1026.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 434.773 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.265 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.71429 0.38095 188 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190711 -3.4190035 -3.4155861 -3.4155170 -3.4121966 -3.4114378 -2.0538301 -2.0435373 -2.0435299 -2.0434114 -2.0433079 -2.0430484 -2.0429155 -2.0426908 -2.0424625 -2.0421776 -2.0421115 -0.7444568 -0.7329116 -0.7281026 -0.3242447 -0.2532811 0.1814843 0.2049400 0.2620277 0.2716545 0.2865396 0.3215592 0.3406175 0.4066994 0.4275609 0.4357887 0.4368961 0.4442870 0.5363825 0.5683390 0.6441754 0.6480226 0.7456335 0.8105550 0.8447260 0.8916715 0.9172097 0.9246931 1.0369882 1.0686271 1.1070805 1.1519467 1.1630379 1.1739240 1.1821607 1.3465942 1.4028884 1.4589662 1.5061049 1.5841457 1.6168637 1.6603114 1.7098993 1.7245847 1.8089155 1.8682628 1.9197295 1.9656898 1.9966411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) 62 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1732.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 513.274 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.083 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.76190 0.38095 189 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196651 -3.4189693 -3.4156085 -3.4149222 -3.4122607 -3.4113782 -2.0539193 -2.0435372 -2.0435028 -2.0434233 -2.0433520 -2.0430623 -2.0429199 -2.0427008 -2.0424658 -2.0421549 -2.0421191 -0.7408450 -0.7335929 -0.7289475 -0.3338043 -0.2522268 0.1749009 0.2182850 0.2653743 0.2704545 0.2867174 0.3279356 0.3325341 0.4095802 0.4287598 0.4435448 0.4456856 0.4503949 0.5469255 0.5532076 0.6436966 0.6535697 0.7377956 0.8185825 0.8565493 0.8618057 0.9277720 0.9417840 1.0182725 1.0524868 1.1023990 1.1422535 1.1478689 1.1605947 1.2264642 1.3163627 1.4058946 1.4847382 1.4936754 1.5907547 1.6006808 1.6600003 1.6846423 1.7406340 1.7712271 1.8049257 1.9098338 1.9652168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 453.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 299.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.80952 0.38095 190 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200658 -3.4189270 -3.4156437 -3.4145215 -3.4123007 -3.4113399 -2.0539736 -2.0435349 -2.0434589 -2.0434314 -2.0433847 -2.0430554 -2.0429117 -2.0426946 -2.0424481 -2.0421192 -2.0420870 -0.7371670 -0.7340467 -0.7307699 -0.3399417 -0.2515776 0.1697367 0.2273589 0.2655340 0.2711820 0.2895669 0.3265984 0.3337293 0.4140748 0.4264398 0.4489005 0.4492969 0.4572287 0.5369271 0.5638615 0.6225934 0.6611561 0.7429263 0.8242349 0.8395484 0.8804737 0.9334375 0.9645717 0.9845099 1.0243685 1.1014488 1.1249976 1.1428146 1.1744805 1.2526553 1.3380192 1.3877989 1.4808111 1.4904159 1.5780802 1.5863304 1.6661180 1.6825738 1.7404060 1.7500399 1.7979311 1.8890994 1.9377359 1.9842467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 971.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 370.201 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.85714 0.38095 191 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202031 -3.4189122 -3.4156566 -3.4143836 -3.4123147 -3.4113268 -2.0539918 -2.0435146 -2.0434518 -2.0434471 -2.0433920 -2.0430692 -2.0429296 -2.0427087 -2.0424529 -2.0421133 -2.0420921 -0.7345261 -0.7341131 -0.7328510 -0.3420568 -0.2513588 0.1678673 0.2303300 0.2653205 0.2718271 0.2910952 0.3242974 0.3361511 0.4186088 0.4227848 0.4504547 0.4508560 0.4597143 0.5299492 0.5782083 0.6051653 0.6644642 0.7484379 0.8100605 0.8512546 0.8933350 0.9333458 0.9549093 0.9910518 1.0070883 1.0943015 1.1218371 1.1415294 1.1866016 1.2500006 1.3692231 1.3781839 1.4718497 1.4882259 1.5613760 1.5855004 1.6636318 1.6823452 1.7229008 1.7573602 1.8226512 1.8940255 1.8962030 1.9833144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1219.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 384.711 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.42857 0.09524 0.42857 192 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188828 -3.4176917 -3.4169209 -3.4157352 -3.4119404 -3.4116810 -2.0535002 -2.0435909 -2.0435084 -2.0434419 -2.0432160 -2.0429299 -2.0428791 -2.0426579 -2.0424211 -2.0421487 -2.0420941 -0.7517387 -0.7308867 -0.7291098 -0.2879447 -0.2614079 0.1646317 0.1867978 0.2626402 0.2841275 0.2983895 0.3084312 0.3670174 0.3870947 0.4101363 0.4148241 0.4192011 0.4309169 0.5375501 0.5713841 0.6009222 0.6185755 0.7531537 0.8367078 0.8650219 0.8710884 0.9231517 0.9531555 1.0241707 1.0442817 1.1226531 1.1524378 1.2063091 1.2672709 1.2969536 1.3137500 1.4097465 1.4448288 1.5289220 1.5634448 1.6473569 1.6757877 1.7277531 1.7422150 1.8312139 1.8446667 1.8735331 1.9719826 1.9762336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1202.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 396.418 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.47619 0.14286 0.42857 193 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189766 -3.4185989 -3.4160285 -3.4156532 -3.4118496 -3.4117678 -2.0533653 -2.0436072 -2.0435099 -2.0434722 -2.0432670 -2.0428924 -2.0428693 -2.0426467 -2.0424265 -2.0421463 -2.0420079 -0.7520725 -0.7310548 -0.7303485 -0.2772954 -0.2634368 0.1611569 0.1810859 0.2659815 0.2883303 0.2956458 0.3139517 0.3695942 0.3752482 0.4043455 0.4167597 0.4189437 0.4298826 0.5283520 0.5626679 0.5888805 0.5957868 0.7583217 0.8461331 0.8650786 0.8777488 0.9128712 0.9907848 1.0370319 1.0410260 1.1303854 1.1743277 1.1881067 1.2605900 1.2838517 1.3658125 1.4310502 1.4718172 1.5567765 1.5892784 1.6124176 1.6630428 1.7058238 1.7127344 1.8025179 1.8403680 1.9129900 1.9926559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.190 119.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 351.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 3.2 K= 0.52381 0.19048 0.42857 194 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194087 -3.4190605 -3.4155802 -3.4152363 -3.4118443 -3.4117692 -2.0532337 -2.0436363 -2.0435160 -2.0434801 -2.0433033 -2.0428593 -2.0428170 -2.0426262 -2.0424012 -2.0421212 -2.0419127 -0.7512515 -0.7336547 -0.7299492 -0.2732785 -0.2604323 0.1632033 0.1753683 0.2666081 0.2873075 0.2967610 0.3200543 0.3648359 0.3691182 0.3978838 0.4192061 0.4234632 0.4324466 0.5138591 0.5479214 0.5745371 0.5855390 0.7662425 0.8446214 0.8542567 0.8765606 0.9421009 1.0068337 1.0435472 1.0628217 1.1388969 1.1522304 1.2113053 1.2398843 1.3100990 1.4027745 1.4330219 1.4808288 1.5632660 1.5835053 1.6301155 1.6629212 1.6929988 1.7123248 1.8012156 1.8410520 1.9310154 1.9567217 1.9983319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1422.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 487.710 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.414 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.57143 0.23810 0.42857 195 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200440 -3.4191263 -3.4155226 -3.4146165 -3.4119046 -3.4117058 -2.0531221 -2.0436366 -2.0435430 -2.0434487 -2.0433497 -2.0428351 -2.0428050 -2.0426314 -2.0424010 -2.0421272 -2.0418311 -0.7494188 -0.7367262 -0.7296884 -0.2748379 -0.2538267 0.1670788 0.1735903 0.2617428 0.2865956 0.2991031 0.3241676 0.3581251 0.3682471 0.3912400 0.4205456 0.4280344 0.4372568 0.5026609 0.5309418 0.5628491 0.5794981 0.7755947 0.8312199 0.8617057 0.8807546 0.9669718 0.9919090 1.0364749 1.1132265 1.1424720 1.1518770 1.2138481 1.2450149 1.3318158 1.4158788 1.4278831 1.4519787 1.5603353 1.5850453 1.6586837 1.6966123 1.7176485 1.7256465 1.8013303 1.8409494 1.8918507 1.9312553 1.9800048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1316.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 494.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.985 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.61905 0.28571 0.42857 196 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204506 -3.4191690 -3.4154865 -3.4142231 -3.4119434 -3.4116659 -2.0530487 -2.0436518 -2.0435779 -2.0434526 -2.0433789 -2.0428554 -2.0428061 -2.0426483 -2.0424132 -2.0421593 -2.0418149 -0.7468268 -0.7400383 -0.7295469 -0.2766305 -0.2490493 0.1661792 0.1796287 0.2542808 0.2883625 0.2995682 0.3258997 0.3538525 0.3702848 0.3846431 0.4230279 0.4287106 0.4403425 0.4969493 0.5253509 0.5481716 0.5754906 0.7875757 0.8285448 0.8673945 0.8754639 0.9719637 0.9853802 1.0418553 1.1269654 1.1479743 1.1632042 1.2188722 1.2789369 1.3231206 1.3877608 1.4233761 1.4347992 1.5918850 1.5999675 1.6764751 1.6996738 1.7360417 1.7668134 1.7856511 1.8169832 1.8839162 1.9167967 1.9699601 1.9903883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1684.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 485.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.571 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.66667 0.33333 0.42857 197 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205920 -3.4191835 -3.4154746 -3.4140878 -3.4119569 -3.4116524 -2.0530223 -2.0436502 -2.0435990 -2.0434542 -2.0433908 -2.0428682 -2.0428249 -2.0426522 -2.0424164 -2.0421762 -2.0418000 -0.7444132 -0.7426867 -0.7295028 -0.2773227 -0.2473763 0.1655122 0.1831641 0.2505960 0.2896828 0.2991520 0.3262663 0.3523552 0.3728373 0.3806016 0.4252317 0.4275703 0.4409115 0.4949789 0.5323777 0.5344673 0.5740086 0.7946027 0.8316052 0.8572328 0.8796230 0.9710658 0.9785396 1.0697045 1.0970096 1.1572794 1.1646355 1.2488768 1.2971818 1.3036020 1.3661892 1.4192917 1.4283861 1.6079038 1.6422064 1.6703801 1.7068055 1.7176934 1.7420068 1.7782002 1.8437020 1.8915827 1.9433100 1.9548955 1.9684346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 474.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 290.544 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.66667 0.42857 198 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187367 -3.4186529 -3.4159415 -3.4158576 -3.4121190 -3.4115099 -2.0537299 -2.0435307 -2.0435212 -2.0433999 -2.0432531 -2.0429863 -2.0428968 -2.0426646 -2.0424477 -2.0421382 -2.0421168 -0.7476838 -0.7322291 -0.7277803 -0.3120719 -0.2562034 0.1848609 0.1908561 0.2603975 0.2748363 0.2903309 0.3148617 0.3497446 0.4032124 0.4239620 0.4263766 0.4272590 0.4409363 0.5371708 0.5771361 0.6264004 0.6477596 0.7517504 0.8092378 0.8353814 0.8907238 0.9148171 0.9253241 1.0267953 1.0960404 1.1028525 1.1435882 1.1752954 1.2052498 1.2387676 1.3635581 1.3785388 1.4266872 1.5008981 1.5779052 1.5874548 1.6943624 1.7223406 1.7677772 1.8532297 1.8948439 1.9158628 1.9192626 1.9509372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1242.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 499.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.71429 0.42857 199 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194181 -3.4186180 -3.4159672 -3.4151760 -3.4121922 -3.4114415 -2.0538097 -2.0435505 -2.0435117 -2.0434106 -2.0433124 -2.0430236 -2.0429069 -2.0426848 -2.0424644 -2.0421553 -2.0421108 -0.7443467 -0.7328773 -0.7285901 -0.3222097 -0.2543366 0.1832761 0.2033551 0.2626229 0.2727285 0.2850531 0.3215061 0.3405416 0.4048976 0.4263252 0.4357248 0.4376831 0.4460991 0.5406597 0.5633410 0.6360317 0.6442111 0.7482363 0.8159442 0.8403709 0.8760740 0.9172163 0.9319673 1.0336113 1.0743328 1.1042157 1.1442507 1.1854629 1.1907853 1.2106683 1.3466894 1.3864408 1.4338209 1.5040705 1.5811428 1.6221444 1.6604068 1.6951987 1.7517138 1.8213613 1.8495272 1.9381473 1.9484053 1.9816614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2288.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 631.322 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.76190 0.42857 200 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199391 -3.4185650 -3.4160139 -3.4146576 -3.4122446 -3.4113919 -2.0538626 -2.0435521 -2.0434815 -2.0434358 -2.0433456 -2.0430438 -2.0428964 -2.0426960 -2.0424380 -2.0421220 -2.0420919 -0.7405922 -0.7333805 -0.7303949 -0.3295959 -0.2530957 0.1792391 0.2157335 0.2657846 0.2726066 0.2806761 0.3278560 0.3330970 0.4081474 0.4257582 0.4425951 0.4437854 0.4515842 0.5450013 0.5511137 0.6256158 0.6447643 0.7509316 0.8365147 0.8378323 0.8575446 0.9393508 0.9523789 1.0024903 1.0615984 1.0997834 1.1278643 1.1582509 1.1899309 1.2591708 1.3375902 1.3795886 1.4471343 1.5028511 1.5877244 1.6126756 1.6600704 1.7014841 1.7667922 1.7725559 1.7938948 1.9081657 1.9360909 1.9700054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9111.982 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1952.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 687.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.80952 0.42857 201 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202109 -3.4185365 -3.4160386 -3.4143862 -3.4122721 -3.4113658 -2.0538887 -2.0435491 -2.0434590 -2.0434476 -2.0433650 -2.0430470 -2.0429157 -2.0427023 -2.0424413 -2.0421129 -2.0420881 -0.7369365 -0.7336588 -0.7329843 -0.3334863 -0.2524804 0.1767806 0.2224125 0.2691985 0.2731002 0.2776011 0.3283058 0.3322568 0.4140683 0.4215272 0.4453078 0.4464378 0.4551513 0.5332803 0.5655913 0.6042248 0.6496864 0.7583640 0.8127143 0.8557630 0.8779176 0.9367618 0.9661768 0.9977952 1.0338978 1.0986014 1.1054216 1.1614511 1.1962448 1.2620186 1.3661209 1.3784464 1.4462085 1.5032172 1.5796163 1.5979497 1.6604387 1.7059001 1.7361961 1.7763564 1.8252012 1.8676545 1.8989728 1.9611909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9028.001 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1177.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 190.063 Mflops Seclr4(Backtransform (CPU)) : 0.220 30.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.47619 0.09524 0.47619 202 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185115 -3.4181113 -3.4165066 -3.4161078 -3.4118538 -3.4117676 -2.0534690 -2.0435941 -2.0435281 -2.0434581 -2.0432274 -2.0429214 -2.0428824 -2.0426517 -2.0424325 -2.0421548 -2.0420836 -0.7527103 -0.7306782 -0.7289941 -0.2790215 -0.2671697 0.1602918 0.1834547 0.2678955 0.2891994 0.2949065 0.3082518 0.3749381 0.3814193 0.4076772 0.4127348 0.4144192 0.4295222 0.5465137 0.5676517 0.5923648 0.6190942 0.7497292 0.8417967 0.8555789 0.8694949 0.9242646 0.9648904 1.0243651 1.0380871 1.1463677 1.1531894 1.1918224 1.2685408 1.2801366 1.3337418 1.4252153 1.4682161 1.5447923 1.5862030 1.6078506 1.6481799 1.6967010 1.7366983 1.8340896 1.8382198 1.8920149 1.9767352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 984.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 328.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.52381 0.14286 0.47619 203 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189773 -3.4185994 -3.4160285 -3.4156532 -3.4118500 -3.4117678 -2.0533657 -2.0436127 -2.0435120 -2.0434683 -2.0432709 -2.0428943 -2.0428687 -2.0426361 -2.0424205 -2.0421501 -2.0420098 -0.7520702 -0.7310547 -0.7303589 -0.2764270 -0.2643458 0.1621545 0.1797278 0.2668467 0.2891375 0.2951336 0.3132994 0.3698804 0.3746779 0.4042660 0.4166331 0.4192783 0.4303531 0.5311490 0.5611129 0.5853026 0.5975397 0.7568514 0.8484194 0.8592514 0.8814786 0.9115623 0.9904234 1.0373593 1.0411260 1.1429326 1.1698648 1.1846014 1.2613198 1.2832708 1.3678172 1.4305397 1.4725295 1.5569664 1.5820648 1.6189514 1.6550722 1.7002403 1.7170306 1.8081523 1.8394331 1.9096055 1.9890625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1463.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 365.798 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.57143 0.19048 0.47619 204 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197067 -3.4186733 -3.4159614 -3.4149388 -3.4119198 -3.4116953 -2.0532688 -2.0436290 -2.0435132 -2.0434667 -2.0433115 -2.0428750 -2.0428376 -2.0426384 -2.0424114 -2.0421380 -2.0419310 -0.7503182 -0.7338082 -0.7301586 -0.2799524 -0.2568789 0.1673747 0.1784425 0.2614094 0.2858325 0.2991933 0.3172427 0.3608212 0.3732579 0.3990871 0.4202117 0.4266456 0.4342078 0.5166811 0.5461513 0.5777837 0.5873837 0.7650674 0.8415608 0.8549651 0.8862054 0.9409832 0.9803916 1.0375638 1.0789692 1.1341556 1.1717675 1.2119329 1.2441201 1.3048691 1.3959816 1.4131202 1.4389845 1.5479180 1.5807570 1.6536971 1.6903657 1.7110375 1.7287275 1.8107170 1.8390616 1.9138024 1.9341375 1.9794946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1145.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 354.713 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 1.3 K= 0.61905 0.23810 0.47619 205 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202333 -3.4187271 -3.4159129 -3.4144249 -3.4119701 -3.4116435 -2.0531936 -2.0436361 -2.0435310 -2.0434617 -2.0433587 -2.0428611 -2.0428087 -2.0426424 -2.0424114 -2.0421398 -2.0418672 -0.7476854 -0.7370552 -0.7300535 -0.2832990 -0.2510481 0.1694572 0.1844231 0.2521903 0.2859952 0.3005854 0.3197517 0.3542697 0.3741957 0.3931879 0.4237150 0.4295995 0.4385829 0.5086153 0.5343247 0.5675638 0.5826149 0.7747996 0.8319012 0.8586978 0.8855162 0.9549528 0.9846494 1.0229779 1.1220135 1.1486277 1.1736444 1.2106318 1.2470955 1.3157575 1.3741487 1.4117233 1.4170008 1.5578804 1.6001048 1.6558530 1.6888429 1.7585989 1.7733576 1.7905150 1.8430935 1.8738408 1.9147708 1.9694908 1.9929710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1329.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 361.698 Mflops Seclr4(Backtransform (CPU)) : 0.180 37.325 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.66667 0.28571 0.47619 206 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205093 -3.4187554 -3.4158875 -3.4141568 -3.4119966 -3.4116161 -2.0531520 -2.0436270 -2.0435537 -2.0434542 -2.0433704 -2.0428871 -2.0428210 -2.0426502 -2.0424116 -2.0421584 -2.0418513 -0.7445729 -0.7404546 -0.7300110 -0.2851963 -0.2479724 0.1693037 0.1921536 0.2440913 0.2877625 0.2998547 0.3209748 0.3506697 0.3775464 0.3872608 0.4262722 0.4299760 0.4400517 0.5054488 0.5336023 0.5558664 0.5805002 0.7854171 0.8270686 0.8567377 0.8843555 0.9585726 0.9699124 1.0588482 1.1156313 1.1461126 1.1817107 1.2337598 1.2650907 1.2927741 1.3451171 1.4030714 1.4190522 1.6043533 1.6122393 1.6606658 1.6945088 1.7164564 1.7554473 1.8073420 1.8506577 1.8867077 1.9315231 1.9637747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8861.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1661.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 571.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.61905 0.47619 207 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183702 -3.4182733 -3.4163274 -3.4162306 -3.4120355 -3.4115900 -2.0536464 -2.0435578 -2.0435150 -2.0434069 -2.0432013 -2.0429520 -2.0429048 -2.0426612 -2.0424425 -2.0421473 -2.0421282 -0.7503552 -0.7316423 -0.7275100 -0.3001443 -0.2599747 0.1738288 0.1882632 0.2636704 0.2787848 0.2956589 0.3080241 0.3596704 0.4006301 0.4154703 0.4187939 0.4198184 0.4371849 0.5451286 0.5824071 0.6065191 0.6514433 0.7478558 0.8054432 0.8452568 0.8667977 0.9274041 0.9355139 1.0164483 1.0820214 1.1247395 1.1348066 1.2025792 1.2434230 1.2836132 1.3227793 1.3792364 1.4621530 1.4635634 1.5455579 1.5976433 1.7137806 1.7379668 1.8122881 1.8396053 1.8633473 1.8930521 1.8989854 1.9577171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1412.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 416.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.66667 0.47619 208 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191237 -3.4182373 -3.4163559 -3.4154771 -3.4121153 -3.4115133 -2.0537090 -2.0435532 -2.0435112 -2.0434119 -2.0432605 -2.0429768 -2.0428926 -2.0426693 -2.0424308 -2.0421359 -2.0421099 -0.7475596 -0.7321894 -0.7282572 -0.3102656 -0.2569440 0.1866284 0.1885972 0.2610538 0.2758809 0.2899020 0.3146342 0.3494892 0.4005851 0.4215133 0.4273832 0.4292083 0.4427704 0.5419647 0.5711924 0.6184028 0.6447576 0.7495721 0.8159131 0.8342529 0.8855138 0.8981380 0.9390727 1.0301045 1.0850004 1.1075482 1.1632903 1.1901759 1.2319670 1.2434800 1.3531859 1.3699957 1.4065591 1.4904753 1.5819783 1.5897499 1.6913167 1.7156214 1.7900216 1.8582419 1.8750911 1.9143699 1.9221223 1.9565095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1231.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 137.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.9 K= 1.09524 0.71429 0.47619 209 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197516 -3.4181742 -3.4164134 -3.4148514 -3.4121782 -3.4114519 -2.0537503 -2.0435556 -2.0434916 -2.0434318 -2.0433074 -2.0430163 -2.0428901 -2.0426867 -2.0424236 -2.0421318 -2.0420886 -0.7440430 -0.7326721 -0.7300050 -0.3183659 -0.2547996 0.1859980 0.2022856 0.2596783 0.2746144 0.2841659 0.3212894 0.3406553 0.4017463 0.4222583 0.4353603 0.4385885 0.4477390 0.5436949 0.5535793 0.6246497 0.6306931 0.7535681 0.8332530 0.8394544 0.8565031 0.9281496 0.9481694 1.0229047 1.0740183 1.0979037 1.1474810 1.1906402 1.2209441 1.2566447 1.3556202 1.3635398 1.3974958 1.5063165 1.5843313 1.6417154 1.6590630 1.6895975 1.7921636 1.8117231 1.8292168 1.9163148 1.9359905 1.9602033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1615.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 402.381 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.76190 0.47619 210 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201545 -3.4181340 -3.4164503 -3.4144526 -3.4122188 -3.4114145 -2.0537742 -2.0435670 -2.0434800 -2.0434461 -2.0433661 -2.0430234 -2.0428777 -2.0426885 -2.0424403 -2.0421324 -2.0420581 -0.7402177 -0.7330174 -0.7326131 -0.3235946 -0.2535409 0.1846351 0.2134485 0.2603109 0.2745184 0.2790893 0.3261723 0.3345138 0.4060485 0.4195679 0.4409009 0.4416729 0.4517640 0.5379437 0.5528956 0.6074716 0.6330771 0.7622920 0.8141712 0.8563512 0.8664896 0.9479579 0.9722194 0.9911599 1.0718849 1.0866446 1.1230954 1.1770197 1.2177561 1.2777443 1.3506244 1.3766370 1.4134802 1.5145407 1.5853113 1.6324116 1.6535244 1.7165943 1.7480453 1.8035271 1.8132428 1.8730731 1.9088854 1.9581163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) : 0.5 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1630.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 305.419 Mflops Seclr4(Backtransform (CPU)) : 0.090 76.755 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.80952 0.47619 211 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202921 -3.4181202 -3.4164636 -3.4143154 -3.4122325 -3.4114023 -2.0537818 -2.0435452 -2.0434843 -2.0434450 -2.0433851 -2.0430343 -2.0429214 -2.0427128 -2.0424571 -2.0421203 -2.0420794 -0.7372943 -0.7351304 -0.7331163 -0.3254018 -0.2531281 0.1841123 0.2175379 0.2613599 0.2752553 0.2761313 0.3276423 0.3325656 0.4128822 0.4132862 0.4419364 0.4429113 0.4531551 0.5328481 0.5599715 0.5955171 0.6352439 0.7704417 0.7980729 0.8612817 0.8885475 0.9360923 0.9699747 1.0214987 1.0440997 1.0834550 1.1065828 1.1893496 1.2121037 1.2753393 1.3463413 1.4014484 1.4156140 1.5212714 1.5807152 1.6263348 1.6500859 1.7005613 1.7485694 1.8054792 1.8464707 1.8547410 1.8700579 1.9486876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1483.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 359.717 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.57143 0.14286 0.52381 212 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193167 -3.4181914 -3.4164305 -3.4153138 -3.4119317 -3.4116873 -2.0533986 -2.0436151 -2.0435086 -2.0434794 -2.0432620 -2.0429037 -2.0428521 -2.0426511 -2.0424170 -2.0421385 -2.0420165 -0.7511144 -0.7311882 -0.7305697 -0.2844339 -0.2594662 0.1662255 0.1829009 0.2619358 0.2853311 0.2986592 0.3119636 0.3638772 0.3797324 0.4057547 0.4177178 0.4240821 0.4319013 0.5300676 0.5593215 0.5904453 0.6000647 0.7579772 0.8476013 0.8548103 0.8913357 0.9140710 0.9652241 1.0363839 1.0532712 1.1225478 1.1846627 1.2001849 1.2645428 1.2848253 1.3547872 1.4083326 1.4370282 1.5361031 1.5748612 1.6598284 1.6738035 1.7191670 1.7345132 1.8165642 1.8428530 1.8881022 1.9741241 1.9880112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2194.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 585.277 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.19048 0.52381 213 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199503 -3.4182548 -3.4163712 -3.4146920 -3.4119929 -3.4116240 -2.0533351 -2.0436165 -2.0435039 -2.0434683 -2.0433121 -2.0428951 -2.0428429 -2.0426431 -2.0424041 -2.0421425 -2.0419434 -0.7485288 -0.7340998 -0.7305392 -0.2894868 -0.2530862 0.1713274 0.1878844 0.2523207 0.2838288 0.2998659 0.3157052 0.3551760 0.3796107 0.4015158 0.4232617 0.4305221 0.4361797 0.5196389 0.5445263 0.5878374 0.5893998 0.7668672 0.8404288 0.8504487 0.8985929 0.9327359 0.9684760 1.0175368 1.0903425 1.1301531 1.1988203 1.2118490 1.2462275 1.3026324 1.3589199 1.3810662 1.4068789 1.5349690 1.6130027 1.6409539 1.6821377 1.7648699 1.7720537 1.8069228 1.8435411 1.8898103 1.9133746 1.9636184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1788.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 616.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.23810 0.52381 214 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203555 -3.4182951 -3.4163331 -3.4142970 -3.4120324 -3.4115844 -2.0532920 -2.0436174 -2.0435207 -2.0434686 -2.0433468 -2.0429185 -2.0428244 -2.0426578 -2.0424164 -2.0421567 -2.0419291 -0.7452813 -0.7374909 -0.7305445 -0.2929297 -0.2490087 0.1727190 0.1984500 0.2411505 0.2849879 0.2985451 0.3185921 0.3492936 0.3823727 0.3960465 0.4273544 0.4323486 0.4390039 0.5158266 0.5358915 0.5781484 0.5874948 0.7773162 0.8287871 0.8516056 0.8965362 0.9384833 0.9717561 1.0270262 1.1142091 1.1436995 1.2016162 1.2134509 1.2417420 1.2963186 1.3298305 1.3835852 1.4023742 1.5715987 1.6131435 1.6528579 1.6751528 1.7453681 1.7703804 1.8313390 1.8457421 1.8704245 1.9183499 1.9721045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8986.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1347.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 294.630 Mflops Seclr4(Backtransform (CPU)) : 0.220 30.824 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.71429 0.28571 0.52381 215 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204945 -3.4183104 -3.4163197 -3.4141612 -3.4120458 -3.4115706 -2.0532764 -2.0436171 -2.0435283 -2.0434591 -2.0433647 -2.0429161 -2.0428325 -2.0426556 -2.0424222 -2.0421674 -2.0419069 -0.7425399 -0.7402696 -0.7305507 -0.2941470 -0.2476111 0.1729464 0.2050083 0.2347640 0.2862588 0.2972662 0.3196426 0.3471618 0.3858100 0.3916475 0.4289084 0.4326093 0.4394812 0.5151256 0.5344880 0.5729102 0.5870160 0.7845192 0.8206167 0.8532301 0.8957929 0.9489955 0.9505928 1.0704653 1.0991912 1.1303684 1.2162100 1.2289755 1.2481412 1.2699208 1.3131824 1.3861833 1.4077126 1.6115167 1.6198908 1.6346206 1.6810060 1.7102489 1.7533551 1.8268079 1.8674025 1.8806019 1.9288229 1.9860539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8902.999 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1669.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 712.240 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.57143 0.52381 216 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179779 -3.4178723 -3.4167340 -3.4166285 -3.4119473 -3.4116758 -2.0535878 -2.0435583 -2.0435058 -2.0434078 -2.0431758 -2.0429472 -2.0429108 -2.0426664 -2.0424212 -2.0421553 -2.0421441 -0.7522604 -0.7312070 -0.7273158 -0.2891066 -0.2649100 0.1632299 0.1870104 0.2687850 0.2832751 0.3002508 0.3015187 0.3702163 0.3994502 0.4042887 0.4112487 0.4164518 0.4334805 0.5586836 0.5850518 0.5856870 0.6560135 0.7420108 0.8027927 0.8494030 0.8607084 0.9306366 0.9518902 1.0112166 1.0672576 1.1101067 1.1676621 1.2083621 1.2795391 1.2808587 1.3012016 1.4219046 1.4243795 1.5110169 1.5237601 1.6199886 1.6670395 1.7446597 1.7937481 1.8360441 1.8496158 1.8972158 1.9141219 1.9576395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8861.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1661.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 421.980 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.61905 0.52381 217 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187873 -3.4178356 -3.4167651 -3.4158187 -3.4120330 -3.4115921 -2.0536246 -2.0435522 -2.0435026 -2.0434154 -2.0432095 -2.0429515 -2.0428924 -2.0426646 -2.0424286 -2.0421373 -2.0421184 -0.7502211 -0.7315955 -0.7279770 -0.2985914 -0.2604043 0.1734539 0.1878975 0.2642519 0.2798785 0.2957010 0.3077279 0.3591565 0.3968588 0.4153770 0.4192758 0.4215034 0.4388792 0.5500371 0.5755206 0.6001367 0.6469159 0.7437316 0.8144913 0.8447439 0.8654598 0.9103111 0.9473374 1.0218765 1.0722959 1.1368160 1.1561228 1.2040695 1.2681546 1.2827588 1.3131934 1.3711138 1.4335666 1.4735726 1.5451849 1.6016115 1.7138711 1.7334839 1.8231619 1.8331752 1.8595788 1.8737041 1.9242502 1.9666516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9111.982 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1301.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 400.527 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.66667 0.52381 218 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195107 -3.4177642 -3.4168329 -3.4151002 -3.4121048 -3.4115230 -2.0536470 -2.0435777 -2.0435040 -2.0434378 -2.0432791 -2.0429721 -2.0428788 -2.0426716 -2.0424467 -2.0421614 -2.0420994 -0.7472145 -0.7319909 -0.7296397 -0.3068262 -0.2569891 0.1870834 0.1889315 0.2583827 0.2775947 0.2907901 0.3143311 0.3490919 0.3956683 0.4173459 0.4277228 0.4326236 0.4442734 0.5433259 0.5602869 0.6088193 0.6304510 0.7479064 0.8318410 0.8407502 0.8711659 0.9051160 0.9548274 1.0336466 1.0644371 1.1115199 1.1740273 1.2210613 1.2441822 1.2700162 1.3459976 1.3490617 1.3914562 1.4909659 1.5908457 1.6083584 1.6832578 1.7123981 1.8255078 1.8286754 1.8623468 1.9033413 1.9146103 1.9394330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1724.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 340.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.677 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.71429 0.52381 219 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200330 -3.4177126 -3.4168823 -3.4145835 -3.4121573 -3.4114719 -2.0536578 -2.0435837 -2.0434991 -2.0434565 -2.0433241 -2.0430007 -2.0428678 -2.0426857 -2.0424236 -2.0421361 -2.0420641 -0.7435774 -0.7323430 -0.7321706 -0.3128798 -0.2547652 0.1885994 0.2027815 0.2523967 0.2767541 0.2860466 0.3199220 0.3412557 0.3974895 0.4158703 0.4345811 0.4387581 0.4487444 0.5399705 0.5475501 0.6076902 0.6184578 0.7561700 0.8209326 0.8525254 0.8699065 0.9474858 0.9619191 1.0089810 1.0640183 1.1114015 1.1540873 1.1912442 1.2491752 1.2825570 1.3351739 1.3798774 1.3831799 1.5147404 1.5889885 1.6453712 1.6695168 1.7000067 1.7778323 1.8173463 1.8334318 1.8773962 1.9112311 1.9573201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 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) : 0.2 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1332.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 333.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 695.038 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.76190 0.52381 220 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203069 -3.4176854 -3.4169090 -3.4143127 -3.4121843 -3.4114449 -2.0536622 -2.0435834 -2.0435076 -2.0434501 -2.0433686 -2.0430242 -2.0428921 -2.0426937 -2.0424392 -2.0421464 -2.0420619 -0.7398314 -0.7353513 -0.7324904 -0.3160854 -0.2536819 0.1889216 0.2135228 0.2476362 0.2777346 0.2821017 0.3229957 0.3368992 0.4025553 0.4108386 0.4384119 0.4399547 0.4513149 0.5344736 0.5489272 0.5937336 0.6200764 0.7707770 0.7933214 0.8643906 0.8938127 0.9477694 0.9741935 1.0134901 1.0678468 1.0791817 1.1338154 1.2006400 1.2346831 1.2853211 1.3239561 1.4017659 1.4090389 1.5360193 1.5871912 1.6402065 1.6584562 1.7063330 1.7410435 1.8174376 1.8281776 1.8645493 1.8794895 1.9647683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 2.6 Wall Time for VxV (hns) : 0.3 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1177.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 314.017 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 1.4 K= 0.61905 0.14286 0.57143 221 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196098 -3.4177632 -3.4168519 -3.4150185 -3.4120114 -3.4116099 -2.0534621 -2.0436035 -2.0434994 -2.0434776 -2.0432754 -2.0429247 -2.0428705 -2.0426651 -2.0424140 -2.0421286 -2.0420378 -0.7492790 -0.7314450 -0.7309603 -0.2947734 -0.2549444 0.1719392 0.1905642 0.2536983 0.2819177 0.2976097 0.3137874 0.3565917 0.3860153 0.4085177 0.4218868 0.4297414 0.4339726 0.5278819 0.5562790 0.5988561 0.6064219 0.7623924 0.8438391 0.8526888 0.9065435 0.9099393 0.9487713 1.0251134 1.0619996 1.1089774 1.1781090 1.2258796 1.2609636 1.2968993 1.3328746 1.3602328 1.4127108 1.5204990 1.6112296 1.6422284 1.6781969 1.7562490 1.7787038 1.8183551 1.8560746 1.8616035 1.9435082 1.9708361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 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) : 0.8 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1805.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1128.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 582.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 0.66667 0.19048 0.57143 222 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201341 -3.4178142 -3.4168016 -3.4145035 -3.4120628 -3.4115589 -2.0534291 -2.0436047 -2.0435028 -2.0434802 -2.0433321 -2.0429360 -2.0428470 -2.0426685 -2.0424250 -2.0421414 -2.0419800 -0.7460299 -0.7344979 -0.7310554 -0.2999934 -0.2502824 0.1754461 0.2009207 0.2426404 0.2819793 0.2952140 0.3186727 0.3486639 0.3876768 0.4048869 0.4279081 0.4343756 0.4376206 0.5241136 0.5418949 0.5902177 0.6038489 0.7728100 0.8366672 0.8457066 0.9124545 0.9147840 0.9735475 0.9994195 1.0884813 1.1327986 1.1810262 1.2267525 1.2461263 1.2974931 1.3246009 1.3651701 1.3788091 1.5468958 1.6197772 1.6480956 1.6692262 1.7666358 1.7876650 1.8073271 1.8480977 1.8914308 1.8962554 1.9774271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1961.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 610.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.23810 0.57143 223 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204095 -3.4178412 -3.4167750 -3.4142342 -3.4120895 -3.4115324 -2.0534104 -2.0435984 -2.0435150 -2.0434669 -2.0433667 -2.0429523 -2.0428403 -2.0426731 -2.0424395 -2.0421557 -2.0419702 -0.7424791 -0.7379137 -0.7311170 -0.3028126 -0.2478479 0.1763819 0.2139019 0.2307001 0.2836760 0.2925955 0.3213768 0.3442147 0.3921150 0.3995629 0.4313133 0.4353312 0.4389737 0.5247002 0.5351451 0.5825107 0.6030936 0.7844173 0.8186257 0.8501664 0.9082412 0.9288627 0.9506233 1.0433635 1.0995156 1.1204775 1.1879660 1.2282824 1.2513090 1.2685804 1.3040058 1.3716778 1.3943422 1.5845515 1.6108355 1.6496891 1.6652611 1.7288423 1.7584696 1.8341968 1.8523378 1.8810836 1.9167966 1.9908854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9028.001 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 492.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 388.301 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.52381 0.57143 224 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175686 -3.4174583 -3.4171510 -3.4170407 -3.4118570 -3.4117660 -2.0535572 -2.0435766 -2.0435343 -2.0434239 -2.0431679 -2.0429335 -2.0429057 -2.0426595 -2.0424382 -2.0421721 -2.0421592 -0.7532530 -0.7309669 -0.7272141 -0.2800189 -0.2707360 0.1574549 0.1867884 0.2711415 0.2871578 0.2966766 0.3031694 0.3811623 0.3930231 0.4002772 0.4056719 0.4146845 0.4307589 0.5648269 0.5767653 0.5867582 0.6569843 0.7394810 0.8026641 0.8421979 0.8721384 0.9345948 0.9606931 1.0115405 1.0552129 1.1004502 1.1845476 1.1957187 1.2685211 1.2960079 1.3002659 1.4077997 1.4682051 1.5204498 1.5840043 1.6010002 1.6353767 1.6835044 1.8019791 1.8225155 1.8632962 1.9095578 1.9272590 1.9486239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 518.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 110.599 Mflops Seclr4(Backtransform (CPU)) : 0.440 15.412 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 4.2 K= 1.04762 0.57143 0.57143 225 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184177 -3.4174215 -3.4171861 -3.4161925 -3.4119458 -3.4116772 -2.0535654 -2.0435733 -2.0435214 -2.0434245 -2.0431858 -2.0429407 -2.0429112 -2.0426671 -2.0424310 -2.0421527 -2.0421400 -0.7521210 -0.7311521 -0.7277756 -0.2877978 -0.2650702 0.1627584 0.1870397 0.2686444 0.2845099 0.2992294 0.3025880 0.3692368 0.3933437 0.4084363 0.4124984 0.4161409 0.4349480 0.5620570 0.5721437 0.5885130 0.6482813 0.7384697 0.8154022 0.8486511 0.8582524 0.9247478 0.9540346 1.0171316 1.0603869 1.1361718 1.1729143 1.2001033 1.2734276 1.2952821 1.3009341 1.4100840 1.4295032 1.5125899 1.5193425 1.6223330 1.6688350 1.7529465 1.7720485 1.8365536 1.8473856 1.8819866 1.9400590 1.9724138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.370 194.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 299.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 1.09524 0.61905 0.57143 226 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192186 -3.4173436 -3.4172619 -3.4153964 -3.4120250 -3.4115987 -2.0535615 -2.0435737 -2.0435144 -2.0434418 -2.0432468 -2.0429394 -2.0428776 -2.0426570 -2.0424296 -2.0421449 -2.0420874 -0.7498440 -0.7313990 -0.7293312 -0.2955566 -0.2600537 0.1738860 0.1875531 0.2623238 0.2814220 0.2971850 0.3076022 0.3580505 0.3902372 0.4125400 0.4204645 0.4260377 0.4402751 0.5468042 0.5656945 0.5937097 0.6302236 0.7400763 0.8344642 0.8474646 0.8716658 0.9040205 0.9579293 1.0312341 1.0597689 1.1322147 1.1872544 1.2128354 1.2662585 1.2834822 1.3281745 1.3612926 1.4217362 1.4848574 1.5596997 1.6106621 1.7155484 1.7212897 1.8007237 1.8412289 1.8574261 1.8675966 1.9274501 1.9539008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1797.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1418.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 422.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.66667 0.57143 227 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198510 -3.4173228 -3.4172818 -3.4147726 -3.4120867 -3.4115374 -2.0535506 -2.0436027 -2.0434989 -2.0434409 -2.0432977 -2.0429515 -2.0428618 -2.0426509 -2.0424239 -2.0421355 -2.0420348 -0.7466781 -0.7318051 -0.7316302 -0.3018717 -0.2564878 0.1866587 0.1910320 0.2532159 0.2794037 0.2935726 0.3133787 0.3488856 0.3896752 0.4114627 0.4279801 0.4352544 0.4452464 0.5366954 0.5517676 0.5963010 0.6148219 0.7454738 0.8306971 0.8509965 0.8843878 0.9265777 0.9616139 1.0313348 1.0560637 1.1234433 1.1844238 1.2151477 1.2491822 1.2908157 1.3304748 1.3683321 1.4004119 1.5013682 1.6005971 1.6259038 1.6699446 1.7258945 1.7931783 1.8368765 1.8579261 1.8813442 1.8956276 1.9216610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1518.664 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1822.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 391.913 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.71429 0.57143 228 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202536 -3.4173622 -3.4172424 -3.4143761 -3.4121270 -3.4114975 -2.0535402 -2.0436024 -2.0435027 -2.0434414 -2.0433269 -2.0429834 -2.0428724 -2.0426720 -2.0424138 -2.0421423 -2.0420236 -0.7430055 -0.7349477 -0.7318267 -0.3059861 -0.2544061 0.1886889 0.2067772 0.2418242 0.2795150 0.2897405 0.3175068 0.3426591 0.3922873 0.4073880 0.4332465 0.4387360 0.4488562 0.5341055 0.5414498 0.5885900 0.6094147 0.7567255 0.8066272 0.8648209 0.8998034 0.9532995 0.9806480 1.0011779 1.0666915 1.1129220 1.1682954 1.1973235 1.2589442 1.2675471 1.3314634 1.4002380 1.4112815 1.5363342 1.5931953 1.6446041 1.6685744 1.7154590 1.7583988 1.8026934 1.8219705 1.8751704 1.8901617 1.9658749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2309.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1458.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 232.426 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.166 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 1.23810 0.76190 0.57143 229 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203924 -3.4173758 -3.4172285 -3.4142395 -3.4121405 -3.4114842 -2.0535363 -2.0435966 -2.0435109 -2.0434575 -2.0433422 -2.0430108 -2.0428585 -2.0426781 -2.0424318 -2.0421654 -2.0420258 -0.7400763 -0.7376869 -0.7318943 -0.3074146 -0.2537269 0.1891767 0.2179491 0.2327536 0.2804432 0.2875777 0.3189544 0.3404295 0.3957019 0.4031829 0.4351460 0.4392177 0.4501543 0.5339018 0.5393744 0.5819358 0.6093864 0.7689426 0.7882221 0.8732473 0.9148390 0.9509795 0.9668102 1.0440106 1.0630146 1.0716187 1.1662916 1.2130484 1.2446311 1.2606493 1.3288394 1.4145099 1.4235450 1.5634846 1.5931236 1.6411799 1.6543645 1.7144265 1.7290148 1.8006865 1.8448298 1.8493747 1.8772469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1307.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 178.618 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.3 K= 0.66667 0.14286 0.61905 230 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198504 -3.4173231 -3.4172826 -3.4147730 -3.4120871 -3.4115384 -2.0535515 -2.0435952 -2.0435026 -2.0434826 -2.0433108 -2.0429554 -2.0428668 -2.0426822 -2.0424274 -2.0421357 -2.0420453 -0.7467073 -0.7318003 -0.7314908 -0.3060037 -0.2515145 0.1773091 0.2010379 0.2465864 0.2792156 0.2918245 0.3191253 0.3487511 0.3934047 0.4122386 0.4278870 0.4352445 0.4359680 0.5282557 0.5514538 0.6011536 0.6219722 0.7694166 0.8398705 0.8523597 0.8918963 0.9241100 0.9537964 1.0060068 1.0648064 1.1060088 1.1606177 1.2315871 1.2368476 1.2792716 1.3468153 1.3534509 1.3755560 1.5369568 1.6137015 1.6542616 1.6671089 1.7524101 1.8016655 1.8110175 1.8326943 1.8823419 1.9240704 1.9766435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1070.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 314.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.457 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.71429 0.19048 0.61905 231 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202542 -3.4173621 -3.4172428 -3.4143758 -3.4121267 -3.4115006 -2.0535418 -2.0435906 -2.0435080 -2.0434817 -2.0433704 -2.0429810 -2.0428708 -2.0426965 -2.0424441 -2.0421397 -2.0420201 -0.7430377 -0.7349511 -0.7316571 -0.3106982 -0.2484157 0.1788218 0.2128318 0.2378319 0.2803264 0.2879753 0.3238082 0.3422138 0.3969296 0.4087607 0.4332032 0.4375086 0.4389435 0.5313215 0.5385667 0.5891965 0.6230021 0.7822973 0.8253203 0.8480618 0.9011667 0.9270340 0.9601730 1.0079362 1.0799119 1.1233158 1.1556318 1.2060757 1.2403144 1.2797699 1.3271716 1.3556999 1.3851979 1.5585742 1.6059664 1.6529711 1.6754548 1.7359405 1.7708716 1.8084762 1.8447879 1.8759605 1.9105521 1.9830650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2299.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1149.560 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 266.565 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.76190 0.23810 0.61905 232 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203923 -3.4173751 -3.4172290 -3.4142389 -3.4121398 -3.4114866 -2.0535377 -2.0435663 -2.0435054 -2.0434621 -2.0433795 -2.0429965 -2.0428512 -2.0426987 -2.0424613 -2.0421640 -2.0420143 -0.7401274 -0.7376718 -0.7317160 -0.3123348 -0.2473503 0.1790460 0.2209142 0.2313476 0.2817924 0.2857732 0.3254097 0.3398587 0.4021537 0.4037080 0.4351212 0.4382194 0.4390415 0.5331585 0.5355525 0.5830917 0.6234940 0.7950405 0.8076940 0.8511954 0.9094724 0.9312699 0.9372773 1.0484213 1.0890902 1.0906940 1.1574065 1.2216000 1.2393534 1.2548224 1.3200240 1.3646648 1.3968881 1.5759086 1.6017993 1.6507610 1.6602933 1.7265406 1.7601033 1.8130634 1.8498790 1.8863310 1.8978345 1.9735567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1214.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 370.958 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.47619 0.61905 233 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175688 -3.4174582 -3.4171507 -3.4170402 -3.4118565 -3.4117658 -2.0535571 -2.0435802 -2.0435212 -2.0434086 -2.0431760 -2.0429327 -2.0429073 -2.0426384 -2.0424312 -2.0421710 -2.0421577 -0.7532587 -0.7309429 -0.7272139 -0.2816438 -0.2691116 0.1572003 0.1888220 0.2681183 0.2858755 0.2981304 0.3038792 0.3815852 0.3925946 0.4016807 0.4049512 0.4147006 0.4296586 0.5470462 0.5885839 0.5961621 0.6518285 0.7418532 0.8047042 0.8469550 0.8756374 0.9387240 0.9614288 1.0134928 1.0466460 1.0964278 1.1559250 1.2038966 1.2678778 1.2755045 1.3111520 1.4326687 1.4646933 1.5326380 1.6029372 1.6125693 1.6386316 1.6531885 1.7983091 1.8156881 1.8696384 1.8953558 1.9313768 1.9459857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1463.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1254.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 418.055 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.52381 0.61905 234 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180209 -3.4176072 -3.4170025 -3.4165901 -3.4118560 -3.4117648 -2.0535340 -2.0435741 -2.0435130 -2.0434237 -2.0431634 -2.0429109 -2.0428866 -2.0426442 -2.0424158 -2.0421563 -2.0421414 -0.7531115 -0.7309007 -0.7276693 -0.2790493 -0.2705490 0.1569494 0.1874377 0.2699536 0.2884994 0.2952703 0.3049093 0.3792428 0.3881017 0.4040224 0.4080754 0.4136451 0.4318878 0.5544923 0.5778735 0.5911872 0.6461313 0.7375468 0.8166664 0.8432538 0.8689791 0.9360224 0.9562691 1.0182495 1.0500920 1.1232872 1.1713343 1.1982518 1.2577509 1.2923182 1.3151023 1.4136524 1.4712753 1.5240326 1.5756743 1.6056629 1.6355518 1.6931761 1.7797000 1.8179729 1.8594635 1.8957648 1.9532395 1.9680035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 877.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 119.444 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 3.3 K= 1.09524 0.57143 0.61905 235 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188834 -3.4176908 -3.4169212 -3.4157346 -3.4119399 -3.4116806 -2.0535002 -2.0435819 -2.0435062 -2.0434318 -2.0432147 -2.0429182 -2.0428811 -2.0426493 -2.0424135 -2.0421487 -2.0420902 -0.7517227 -0.7309540 -0.7291083 -0.2851553 -0.2643410 0.1633003 0.1863869 0.2669045 0.2860030 0.2981467 0.3054704 0.3669562 0.3854238 0.4087220 0.4148510 0.4195240 0.4362263 0.5467594 0.5713380 0.5862433 0.6278648 0.7361207 0.8401432 0.8536867 0.8582977 0.9240984 0.9580778 1.0274838 1.0552659 1.1494796 1.1850409 1.1902938 1.2618120 1.2816884 1.3361556 1.4109897 1.4369645 1.5225480 1.5257428 1.6292410 1.6763491 1.7393334 1.7503883 1.8231029 1.8476888 1.8849991 1.9429388 1.9812137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1277.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 420.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.61905 0.61905 236 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196097 -3.4177625 -3.4168517 -3.4150186 -3.4120114 -3.4116096 -2.0534616 -2.0436046 -2.0435148 -2.0434438 -2.0432782 -2.0429228 -2.0428612 -2.0426532 -2.0424240 -2.0421555 -2.0420357 -0.7492558 -0.7314427 -0.7310648 -0.2911176 -0.2591069 0.1754264 0.1864189 0.2591683 0.2826854 0.2994862 0.3081019 0.3567825 0.3830382 0.4073948 0.4219331 0.4305015 0.4412108 0.5332883 0.5582135 0.5845632 0.6128610 0.7379939 0.8347078 0.8571651 0.8966183 0.9160861 0.9588153 1.0445156 1.0560796 1.1316372 1.1873122 1.2269263 1.2358546 1.2888035 1.3645437 1.3727477 1.4284088 1.5001756 1.5769642 1.6205158 1.6965448 1.7328371 1.7673879 1.8404295 1.8521440 1.8784520 1.9102634 1.9140781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1271.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 352.594 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.19048 0.66667 0.61905 237 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201341 -3.4178143 -3.4168009 -3.4145031 -3.4120620 -3.4115583 -2.0534283 -2.0436227 -2.0435197 -2.0434335 -2.0433160 -2.0429320 -2.0428467 -2.0426544 -2.0424215 -2.0421427 -2.0419771 -0.7460017 -0.7344940 -0.7311871 -0.2955922 -0.2556510 0.1849868 0.1941132 0.2469250 0.2815730 0.2971350 0.3123308 0.3492239 0.3833161 0.4036385 0.4278938 0.4370853 0.4454636 0.5272028 0.5425671 0.5784324 0.6048515 0.7458215 0.8201065 0.8656568 0.9130303 0.9419471 0.9698710 1.0205324 1.0697880 1.1351573 1.1862277 1.1946746 1.2372022 1.2942129 1.3487126 1.4050014 1.4251880 1.5238147 1.6051977 1.6315397 1.6672414 1.7411443 1.7752655 1.8024555 1.8276649 1.8759661 1.8877433 1.9290450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1283.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 422.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.23810 0.71429 0.61905 238 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204089 -3.4178417 -3.4167744 -3.4142338 -3.4120893 -3.4115311 -2.0534092 -2.0435993 -2.0435243 -2.0434422 -2.0433324 -2.0429510 -2.0428358 -2.0426652 -2.0424064 -2.0421410 -2.0419705 -0.7424414 -0.7379162 -0.7312631 -0.2979846 -0.2539644 0.1860705 0.2121940 0.2311526 0.2823235 0.2943797 0.3149277 0.3450660 0.3859952 0.3984726 0.4312891 0.4390466 0.4479638 0.5277869 0.5349448 0.5680734 0.6027883 0.7584211 0.8004425 0.8786509 0.9248438 0.9508704 0.9752944 1.0284751 1.0815803 1.0915055 1.1940322 1.2020297 1.2314656 1.2678276 1.3528518 1.4261444 1.4355721 1.5727143 1.5976108 1.6449536 1.6536686 1.7247968 1.7443385 1.7835877 1.8155405 1.8654814 1.8805019 1.9871185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1254.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 334.418 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.71429 0.14286 0.66667 239 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200332 -3.4177118 -3.4168828 -3.4145837 -3.4121569 -3.4114731 -2.0536584 -2.0435839 -2.0434964 -2.0434584 -2.0433372 -2.0429952 -2.0428714 -2.0426893 -2.0424383 -2.0421334 -2.0420651 -0.7436079 -0.7322338 -0.7320957 -0.3174070 -0.2490279 0.1795955 0.2103076 0.2471062 0.2771057 0.2846345 0.3253224 0.3411443 0.4014314 0.4162732 0.4344717 0.4377308 0.4403057 0.5331144 0.5453999 0.6008818 0.6401024 0.7750672 0.8377070 0.8528580 0.8782565 0.9389832 0.9613437 0.9917438 1.0643210 1.1011681 1.1399521 1.1883351 1.2208466 1.2618834 1.3333606 1.3748473 1.3949344 1.5484138 1.6024646 1.6480393 1.6937759 1.7163059 1.7842620 1.7966408 1.8057277 1.8783471 1.9357781 1.9805637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1210.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 407.978 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.457 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.76190 0.19048 0.66667 240 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203067 -3.4176856 -3.4169084 -3.4143130 -3.4121839 -3.4114467 -2.0536625 -2.0435607 -2.0434911 -2.0434748 -2.0433606 -2.0430209 -2.0428883 -2.0426970 -2.0424487 -2.0421465 -2.0420697 -0.7398667 -0.7353513 -0.7322876 -0.3209908 -0.2472339 0.1790262 0.2171794 0.2459094 0.2785080 0.2806345 0.3289518 0.3366336 0.4065073 0.4124280 0.4383467 0.4394033 0.4414974 0.5346308 0.5422080 0.5868893 0.6426460 0.7909350 0.8136870 0.8542848 0.8959282 0.9312515 0.9504701 1.0235294 1.0715850 1.0877258 1.1331168 1.1923921 1.2192172 1.2492107 1.3452824 1.3611962 1.4100288 1.5533926 1.5966194 1.6578215 1.6694397 1.7044930 1.7795129 1.7976016 1.8174862 1.8549178 1.9155022 1.9842109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1177.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 401.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.42857 0.66667 241 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179784 -3.4178725 -3.4167337 -3.4166283 -3.4119473 -3.4116766 -2.0535880 -2.0435941 -2.0435262 -2.0434192 -2.0431941 -2.0429417 -2.0429176 -2.0426590 -2.0424368 -2.0421715 -2.0421455 -0.7522767 -0.7311377 -0.7273161 -0.2913953 -0.2625698 0.1619911 0.1933725 0.2604776 0.2814615 0.3019299 0.3038085 0.3706298 0.4020589 0.4038319 0.4106405 0.4162937 0.4303300 0.5326907 0.5903811 0.6161800 0.6420835 0.7486705 0.8085637 0.8620691 0.8702301 0.9424910 0.9553269 1.0150032 1.0445874 1.0985359 1.1262696 1.1875793 1.2391018 1.2858206 1.3281369 1.4203843 1.4781429 1.5306599 1.5612735 1.6264785 1.6726500 1.7120922 1.7740063 1.8265826 1.8481501 1.8932503 1.9191228 1.9379840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 425.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.47619 0.66667 242 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180213 -3.4176074 -3.4170032 -3.4165895 -3.4118552 -3.4117661 -2.0535338 -2.0435694 -2.0435228 -2.0434167 -2.0431694 -2.0429154 -2.0428924 -2.0426339 -2.0424260 -2.0421532 -2.0421432 -0.7531199 -0.7308669 -0.7276697 -0.2815070 -0.2680786 0.1565070 0.1903501 0.2659121 0.2861494 0.2972684 0.3062954 0.3795586 0.3884637 0.4046919 0.4078116 0.4135126 0.4302491 0.5389793 0.5848524 0.6048709 0.6394357 0.7414663 0.8163700 0.8518548 0.8749135 0.9420961 0.9535060 1.0218370 1.0415095 1.1148961 1.1410757 1.1969361 1.2640982 1.2753585 1.3198493 1.4416902 1.4671709 1.5407035 1.6017072 1.6096603 1.6452669 1.6615757 1.7679374 1.8156141 1.8655342 1.8891200 1.9408458 1.9751587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1202.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 102.861 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 3.7 K= 1.09524 0.52381 0.66667 243 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185115 -3.4181103 -3.4165064 -3.4161078 -3.4118536 -3.4117656 -2.0534684 -2.0435886 -2.0435161 -2.0434325 -2.0432011 -2.0429123 -2.0428790 -2.0426397 -2.0424109 -2.0421598 -2.0420921 -0.7527043 -0.7306989 -0.7289930 -0.2771123 -0.2691043 0.1572368 0.1870710 0.2680809 0.2906517 0.2926373 0.3088799 0.3750960 0.3806839 0.4064625 0.4124818 0.4145550 0.4328578 0.5383698 0.5762410 0.5924096 0.6229176 0.7374797 0.8410752 0.8492193 0.8681515 0.9345048 0.9611521 1.0282155 1.0484906 1.1364031 1.1655038 1.1963130 1.2484780 1.2853792 1.3421657 1.4275603 1.4769187 1.5352545 1.5699135 1.6136815 1.6420069 1.6939468 1.7575707 1.7966361 1.8612027 1.8912374 1.9657238 1.9963341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1063.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 228.686 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.57143 0.66667 244 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193165 -3.4181913 -3.4164311 -3.4153140 -3.4119316 -3.4116867 -2.0533982 -2.0435907 -2.0435205 -2.0434407 -2.0432619 -2.0429149 -2.0428770 -2.0426494 -2.0424280 -2.0421497 -2.0420159 -0.7510997 -0.7311872 -0.7306308 -0.2812493 -0.2628966 0.1647358 0.1845954 0.2649868 0.2865700 0.2972192 0.3101413 0.3641912 0.3777259 0.4043882 0.4176609 0.4249143 0.4371527 0.5279646 0.5659792 0.5788053 0.6091644 0.7363597 0.8374635 0.8593201 0.8929689 0.9265162 0.9645773 1.0427998 1.0600418 1.1360533 1.1677749 1.2122133 1.2447865 1.2854969 1.3748348 1.4219544 1.4509986 1.5329937 1.5417863 1.6367933 1.6874384 1.7108927 1.7312165 1.8164431 1.8499382 1.8936585 1.9271331 1.9445728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 912.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 208.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.19048 0.61905 0.66667 245 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199510 -3.4182544 -3.4163709 -3.4146919 -3.4119933 -3.4116245 -2.0533348 -2.0436182 -2.0435316 -2.0434451 -2.0433088 -2.0428980 -2.0428224 -2.0426491 -2.0424161 -2.0421410 -2.0419403 -0.7485073 -0.7340964 -0.7306315 -0.2854402 -0.2577814 0.1773477 0.1841351 0.2557729 0.2840292 0.3002042 0.3112173 0.3558557 0.3760693 0.4003062 0.4231493 0.4339518 0.4416418 0.5193105 0.5453786 0.5710488 0.6011215 0.7410470 0.8271390 0.8701549 0.9259305 0.9308643 0.9620501 1.0456357 1.0718687 1.1389778 1.1597380 1.2058827 1.2397605 1.3054580 1.3828381 1.4153808 1.4490659 1.5213877 1.5856221 1.6290763 1.6870835 1.7430793 1.7470733 1.8192696 1.8377797 1.8621309 1.8951654 1.9142475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1341.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 420.919 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.23810 0.66667 0.66667 246 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203554 -3.4182959 -3.4163326 -3.4142969 -3.4120317 -3.4115848 -2.0532918 -2.0436419 -2.0435471 -2.0434342 -2.0433357 -2.0429262 -2.0428280 -2.0426610 -2.0424159 -2.0421600 -2.0419269 -0.7452534 -0.7374894 -0.7306558 -0.2882577 -0.2547287 0.1818322 0.1960149 0.2420067 0.2839903 0.2996931 0.3130362 0.3503976 0.3769857 0.3948323 0.4272720 0.4384958 0.4448499 0.5176651 0.5330922 0.5575587 0.5973141 0.7527239 0.8138690 0.8817842 0.9292711 0.9451878 0.9902179 1.0180095 1.0928282 1.1208833 1.1606225 1.1994207 1.2469844 1.2943482 1.3783158 1.4329156 1.4540125 1.5590313 1.5999234 1.6362951 1.6746644 1.7428257 1.7615481 1.7851485 1.7923563 1.8647243 1.8818614 1.9535354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1283.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 170.355 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 1.28571 0.71429 0.66667 247 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204957 -3.4183099 -3.4163198 -3.4141613 -3.4120453 -3.4115710 -2.0532758 -2.0436267 -2.0435549 -2.0434447 -2.0433370 -2.0429145 -2.0428359 -2.0426610 -2.0424114 -2.0421665 -2.0419095 -0.7424880 -0.7402900 -0.7306686 -0.2892461 -0.2537265 0.1819959 0.2069911 0.2319451 0.2845125 0.2987394 0.3139450 0.3484574 0.3784978 0.3914367 0.4288213 0.4396192 0.4460345 0.5166496 0.5345948 0.5472486 0.5961542 0.7616087 0.8040926 0.8890552 0.9274643 0.9623730 0.9732941 1.0561396 1.0682013 1.1001077 1.1672054 1.2171947 1.2444977 1.2766112 1.3808447 1.4439613 1.4518160 1.5928744 1.6112119 1.6373859 1.6633648 1.7237376 1.7446636 1.7553301 1.8212348 1.8590363 1.8764438 1.9976363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 858.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 292.933 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.76190 0.14286 0.71429 248 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201539 -3.4181335 -3.4164517 -3.4144530 -3.4122189 -3.4114150 -2.0537740 -2.0435423 -2.0434824 -2.0434597 -2.0433571 -2.0430243 -2.0428980 -2.0426916 -2.0424479 -2.0421207 -2.0420752 -0.7402470 -0.7328046 -0.7326115 -0.3283464 -0.2472380 0.1761037 0.2174350 0.2575814 0.2751515 0.2780594 0.3310444 0.3345346 0.4093409 0.4194239 0.4402923 0.4408049 0.4451118 0.5388160 0.5431850 0.5989119 0.6583475 0.7751791 0.8294810 0.8587998 0.8796236 0.9419224 0.9580556 0.9971691 1.0669613 1.0737834 1.1208876 1.1616912 1.1992917 1.2436694 1.3215158 1.3923028 1.4362027 1.5392366 1.5979399 1.6493244 1.6735369 1.7070618 1.7581113 1.7771614 1.7851797 1.8680495 1.9358993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1194.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 305.139 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 1.5 K= 0.80952 0.19048 0.71429 249 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202923 -3.4181195 -3.4164645 -3.4143153 -3.4122325 -3.4114018 -2.0537812 -2.0435325 -2.0434683 -2.0434671 -2.0433661 -2.0430332 -2.0429228 -2.0427007 -2.0424540 -2.0421122 -2.0420865 -0.7373336 -0.7351216 -0.7328907 -0.3303297 -0.2464750 0.1748077 0.2201296 0.2607078 0.2734124 0.2771134 0.3310232 0.3343991 0.4140822 0.4157779 0.4416987 0.4428208 0.4453158 0.5326513 0.5528188 0.5867818 0.6606144 0.7877477 0.8097990 0.8631690 0.8945600 0.9250195 0.9564973 1.0269704 1.0465039 1.0699216 1.1210267 1.1639412 1.2149666 1.2222197 1.3417985 1.3807357 1.4394637 1.5362903 1.5936267 1.6485017 1.6650384 1.6917622 1.7747124 1.7756433 1.7933557 1.8460309 1.9280390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 283.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.38095 0.71429 250 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183705 -3.4182735 -3.4163274 -3.4162305 -3.4120352 -3.4115907 -2.0536469 -2.0435724 -2.0435158 -2.0434067 -2.0432092 -2.0429543 -2.0429077 -2.0426643 -2.0424380 -2.0421447 -2.0421251 -0.7503784 -0.7315297 -0.7275102 -0.3029145 -0.2569709 0.1700234 0.1995369 0.2519911 0.2772141 0.2976442 0.3102997 0.3600759 0.4042287 0.4149957 0.4180916 0.4192720 0.4324677 0.5232439 0.5900394 0.6327550 0.6351681 0.7564847 0.8142318 0.8598750 0.8839124 0.9424402 0.9456025 1.0202107 1.0507699 1.0971083 1.1069114 1.1574424 1.2016886 1.2815443 1.3435371 1.4102110 1.4797568 1.5286423 1.5878941 1.6007059 1.7091648 1.7471534 1.7501096 1.8151047 1.8589784 1.9057346 1.9178211 1.9202860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1283.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 238.045 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.42857 0.71429 251 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184175 -3.4174217 -3.4171853 -3.4161920 -3.4119455 -3.4116780 -2.0535659 -2.0435936 -2.0435209 -2.0434283 -2.0432063 -2.0429396 -2.0428976 -2.0426640 -2.0424285 -2.0421482 -2.0421387 -0.7521442 -0.7310510 -0.7277757 -0.2912624 -0.2614922 0.1608591 0.1961010 0.2572706 0.2815296 0.3001136 0.3074052 0.3697068 0.3956015 0.4093325 0.4121826 0.4154366 0.4302238 0.5266386 0.5881033 0.6223208 0.6301837 0.7493251 0.8179057 0.8690885 0.8743445 0.9428111 0.9479616 1.0234236 1.0398303 1.1044869 1.1194460 1.1750992 1.2437612 1.2877280 1.3303623 1.4217552 1.4849980 1.5298001 1.5770308 1.6379237 1.6773337 1.7096311 1.7448727 1.8273192 1.8434063 1.8927411 1.9212881 1.9603955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1063.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 319.337 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.47619 0.71429 252 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185110 -3.4181108 -3.4165061 -3.4161075 -3.4118526 -3.4117668 -2.0534682 -2.0435941 -2.0435262 -2.0434323 -2.0432073 -2.0429100 -2.0428841 -2.0426409 -2.0424251 -2.0421525 -2.0420818 -0.7527146 -0.7306567 -0.7289935 -0.2804579 -0.2656883 0.1561355 0.1906995 0.2636992 0.2864999 0.2958829 0.3109808 0.3747580 0.3820918 0.4067429 0.4127704 0.4140540 0.4306527 0.5278417 0.5791348 0.6070321 0.6159533 0.7433210 0.8331596 0.8615735 0.8792167 0.9318683 0.9616294 1.0340928 1.0415121 1.1089541 1.1500444 1.1942202 1.2593374 1.2813363 1.3350848 1.4473291 1.4737156 1.5457546 1.5992190 1.6091936 1.6513203 1.6864403 1.7419069 1.7937856 1.8632023 1.8906450 1.9741702 1.9974707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1087.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 122.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.522 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 3.1 K= 1.14286 0.52381 0.71429 253 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189773 -3.4185987 -3.4160276 -3.4156535 -3.4118497 -3.4117665 -2.0533651 -2.0435937 -2.0435221 -2.0434383 -2.0432478 -2.0428905 -2.0428646 -2.0426340 -2.0424043 -2.0421510 -2.0420067 -0.7520644 -0.7310537 -0.7303777 -0.2744346 -0.2663980 0.1579786 0.1852591 0.2669081 0.2896647 0.2927725 0.3143526 0.3704302 0.3735438 0.4029098 0.4164349 0.4198140 0.4336175 0.5211204 0.5708144 0.5821989 0.6051828 0.7400218 0.8431830 0.8513536 0.8980113 0.9259642 0.9844238 1.0356271 1.0579261 1.1123575 1.1743019 1.1971282 1.2481083 1.2870129 1.3761004 1.4394391 1.4871383 1.5502463 1.5702753 1.6153823 1.6502141 1.6884252 1.7413540 1.7866142 1.8583357 1.8988190 1.9554813 1.9788523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1242.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 271.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.522 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.57143 0.71429 254 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197065 -3.4186732 -3.4159602 -3.4149392 -3.4119197 -3.4116948 -2.0532682 -2.0436098 -2.0435384 -2.0434319 -2.0433015 -2.0428746 -2.0428205 -2.0426478 -2.0424092 -2.0421398 -2.0419272 -0.7503050 -0.7338056 -0.7302109 -0.2762909 -0.2608922 0.1664676 0.1812594 0.2634703 0.2866876 0.2966627 0.3161910 0.3616325 0.3707519 0.3979175 0.4199521 0.4294259 0.4379357 0.5114343 0.5493345 0.5688032 0.5972237 0.7418702 0.8301753 0.8699729 0.9143498 0.9402585 0.9760955 1.0604041 1.0678317 1.1186100 1.1543018 1.2061148 1.2428247 1.3101402 1.4115041 1.4355828 1.4730450 1.5465000 1.5563466 1.6419016 1.6876939 1.6988061 1.7226306 1.8061426 1.8451009 1.8868362 1.9167383 1.9204801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) : 0.1 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1145.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 456.060 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.23810 0.61905 0.71429 255 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202330 -3.4187280 -3.4159127 -3.4144251 -3.4119702 -3.4116433 -2.0531929 -2.0436396 -2.0435738 -2.0434369 -2.0433452 -2.0428659 -2.0428081 -2.0426444 -2.0424058 -2.0421385 -2.0418666 -0.7476658 -0.7370528 -0.7301287 -0.2788059 -0.2562926 0.1772843 0.1815058 0.2533024 0.2857509 0.2993557 0.3168837 0.3555902 0.3698764 0.3920198 0.4236671 0.4363089 0.4417719 0.5073665 0.5292459 0.5552404 0.5916683 0.7520064 0.8222420 0.8857067 0.9203510 0.9561404 0.9822608 1.0372295 1.0982025 1.1231128 1.1466763 1.1864242 1.2659860 1.3165154 1.4098289 1.4413512 1.4743520 1.5505722 1.5867677 1.6400713 1.6899008 1.7395854 1.7474020 1.7887977 1.8117767 1.8445630 1.8906393 1.9393019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1788.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 745.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.28571 0.66667 0.71429 256 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205098 -3.4187564 -3.4158873 -3.4141571 -3.4119961 -3.4116164 -2.0531521 -2.0436491 -2.0435828 -2.0434335 -2.0433553 -2.0428882 -2.0428288 -2.0426582 -2.0424152 -2.0421602 -2.0418665 -0.7445425 -0.7404602 -0.7300981 -0.2802418 -0.2539685 0.1773202 0.1933178 0.2420739 0.2861122 0.2999967 0.3172348 0.3524043 0.3709874 0.3867663 0.4261832 0.4397918 0.4434349 0.5060734 0.5253421 0.5393897 0.5886543 0.7652726 0.8139704 0.8952943 0.9193197 0.9681188 0.9910081 1.0353355 1.0866000 1.1138678 1.1443039 1.2073102 1.2821933 1.2957961 1.4085258 1.4498492 1.4660580 1.5849920 1.6160557 1.6472242 1.6890634 1.7250828 1.7429899 1.7552920 1.8014143 1.8678506 1.8770536 1.9698012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1708.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 331.345 Mflops Seclr4(Backtransform (CPU)) : 0.210 32.092 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.80952 0.14286 0.76190 257 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202109 -3.4185358 -3.4160389 -3.4143864 -3.4122724 -3.4113657 -2.0538885 -2.0435330 -2.0434830 -2.0434419 -2.0433790 -2.0430484 -2.0429196 -2.0426935 -2.0424671 -2.0421091 -2.0420907 -0.7369589 -0.7334222 -0.7329883 -0.3382388 -0.2459244 0.1683501 0.2251703 0.2669313 0.2740871 0.2772377 0.3284359 0.3364289 0.4158627 0.4206579 0.4446418 0.4463341 0.4506367 0.5332180 0.5571062 0.5966175 0.6753173 0.7704762 0.8159365 0.8636246 0.8948647 0.9323667 0.9580170 1.0025247 1.0315923 1.0780678 1.1138015 1.1346222 1.1987522 1.2200056 1.3207712 1.4035276 1.4634409 1.5214257 1.6006026 1.6162395 1.6646943 1.7037686 1.7310755 1.7499196 1.7812754 1.8791446 1.9440257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1445.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 402.381 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.33333 0.76190 258 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187383 -3.4186537 -3.4159416 -3.4158576 -3.4121192 -3.4115120 -2.0537299 -2.0435842 -2.0435309 -2.0434202 -2.0432608 -2.0429918 -2.0429108 -2.0426729 -2.0424518 -2.0421532 -2.0421196 -0.7477108 -0.7320815 -0.7277809 -0.3152611 -0.2524732 0.1770999 0.2055007 0.2487779 0.2736559 0.2923808 0.3168655 0.3501221 0.4074323 0.4219343 0.4258805 0.4269805 0.4355809 0.5198684 0.5837025 0.6300284 0.6525003 0.7571200 0.8215074 0.8549615 0.9084025 0.9241090 0.9481446 1.0319289 1.0610490 1.0695829 1.1210792 1.1276020 1.1685710 1.2223824 1.3855663 1.4009802 1.4696740 1.5588757 1.5842075 1.6210985 1.6952732 1.7261817 1.7301947 1.8015899 1.8950025 1.8974602 1.9342063 1.9475446 1.9796703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1088.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 274.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.344 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.38095 0.76190 259 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187884 -3.4178361 -3.4167655 -3.4158184 -3.4120328 -3.4115932 -2.0536251 -2.0435864 -2.0435218 -2.0434358 -2.0432213 -2.0429683 -2.0429024 -2.0426680 -2.0424405 -2.0421474 -2.0421327 -0.7502553 -0.7314329 -0.7279786 -0.3027367 -0.2558697 0.1682725 0.2037116 0.2477819 0.2774593 0.2971936 0.3122827 0.3596462 0.4012450 0.4154220 0.4190881 0.4202073 0.4316704 0.5190490 0.5878913 0.6212751 0.6405833 0.7577424 0.8224219 0.8678426 0.8912245 0.9321855 0.9490757 1.0276611 1.0441001 1.0798677 1.1163341 1.1516181 1.2078136 1.2828114 1.3417871 1.4161032 1.4683491 1.5425919 1.6011440 1.6186923 1.6946251 1.7371694 1.7591269 1.8055649 1.8556945 1.9051903 1.9165632 1.9352065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 929.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 234.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.42857 0.76190 260 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188832 -3.4176915 -3.4169210 -3.4157352 -3.4119393 -3.4116821 -2.0535007 -2.0436005 -2.0435314 -2.0434392 -2.0432233 -2.0429226 -2.0428942 -2.0426544 -2.0424241 -2.0421521 -2.0420898 -0.7517520 -0.7308288 -0.7291108 -0.2899690 -0.2592409 0.1594598 0.1976428 0.2543443 0.2821274 0.2983019 0.3124805 0.3670539 0.3885880 0.4093666 0.4148250 0.4188802 0.4297627 0.5195542 0.5808523 0.6076380 0.6245246 0.7521445 0.8306874 0.8751225 0.8899610 0.9275937 0.9485852 1.0349080 1.0453142 1.0846142 1.1346019 1.1845162 1.2616612 1.2870456 1.3295800 1.4216987 1.4778212 1.5252606 1.5974064 1.6479911 1.6854127 1.7158962 1.7327631 1.7994938 1.8559290 1.8923315 1.9475808 1.9762035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1197.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 316.366 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.47619 0.76190 261 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189773 -3.4185994 -3.4160284 -3.4156530 -3.4118486 -3.4117670 -2.0533649 -2.0436099 -2.0435223 -2.0434434 -2.0432443 -2.0428882 -2.0428777 -2.0426366 -2.0423936 -2.0421523 -2.0420123 -0.7520762 -0.7310550 -0.7303299 -0.2786107 -0.2620387 0.1557246 0.1891092 0.2627788 0.2862306 0.2956836 0.3166773 0.3690823 0.3761986 0.4032345 0.4169777 0.4184487 0.4311536 0.5151613 0.5714556 0.5878358 0.6071633 0.7474162 0.8425044 0.8529914 0.9016663 0.9264669 0.9862866 1.0345678 1.0541738 1.0910233 1.1632811 1.2033968 1.2614866 1.2836615 1.3607934 1.4482808 1.4816708 1.5407587 1.6003079 1.6152024 1.6513560 1.7121392 1.7399257 1.7705294 1.8600883 1.8990966 1.9875903 1.9962098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1415.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 522.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.19048 0.52381 0.76190 262 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194075 -3.4190609 -3.4155799 -3.4152361 -3.4118437 -3.4117681 -2.0532331 -2.0436066 -2.0435383 -2.0434281 -2.0432949 -2.0428528 -2.0428126 -2.0426322 -2.0423635 -2.0421151 -2.0419078 -0.7512468 -0.7336534 -0.7299646 -0.2713889 -0.2624172 0.1586783 0.1814921 0.2668258 0.2878309 0.2942883 0.3208949 0.3654650 0.3678965 0.3968660 0.4188057 0.4248210 0.4347558 0.5054997 0.5537748 0.5700343 0.5950794 0.7467603 0.8336132 0.8615377 0.9057269 0.9466924 1.0024384 1.0466993 1.0656295 1.1009830 1.1677491 1.1980937 1.2481422 1.3118466 1.4115817 1.4404704 1.5043387 1.5637154 1.5773969 1.6114979 1.6524605 1.6927167 1.7303016 1.7869738 1.8480102 1.9150139 1.9341229 1.9527008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1360.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 405.451 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.23810 0.57143 0.76190 263 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200442 -3.4191274 -3.4155226 -3.4146169 -3.4119049 -3.4117053 -2.0531219 -2.0436277 -2.0435735 -2.0434416 -2.0433408 -2.0428475 -2.0428114 -2.0426323 -2.0423834 -2.0421284 -2.0418314 -0.7494076 -0.7367250 -0.7297302 -0.2707219 -0.2583731 0.1676008 0.1761600 0.2626502 0.2874524 0.2963113 0.3232547 0.3594343 0.3652666 0.3902134 0.4207110 0.4327100 0.4390608 0.4978759 0.5289009 0.5571405 0.5866145 0.7546549 0.8248112 0.8842601 0.9109079 0.9639938 0.9893420 1.0504475 1.0900381 1.1139214 1.1533597 1.1828593 1.2687795 1.3335385 1.4357085 1.4443630 1.4998037 1.5651351 1.5720665 1.6480269 1.6777638 1.7012348 1.7284099 1.7924808 1.8238259 1.8645210 1.9101880 1.9424656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 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) 62 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) : 2.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 231.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 117.290 Mflops Seclr4(Backtransform (CPU)) : 0.040 166.400 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.4, HORB = 0.0, DIAG = 4.2 K= 1.28571 0.61905 0.76190 264 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204509 -3.4191697 -3.4154862 -3.4142225 -3.4119432 -3.4116657 -2.0530480 -2.0436610 -2.0435952 -2.0434304 -2.0433665 -2.0428561 -2.0428109 -2.0426500 -2.0423868 -2.0421499 -2.0418116 -0.7468085 -0.7400381 -0.7296041 -0.2716820 -0.2547736 0.1727810 0.1794468 0.2533481 0.2875203 0.2983743 0.3238744 0.3557554 0.3652861 0.3838388 0.4235284 0.4378654 0.4418459 0.4959951 0.5122478 0.5426201 0.5811300 0.7691828 0.8215920 0.9017995 0.9106725 0.9726509 0.9958592 1.0288163 1.0917460 1.1225123 1.1420901 1.1971454 1.3045243 1.3225823 1.4348999 1.4419534 1.4928361 1.5790050 1.6088710 1.6543527 1.7004275 1.7188449 1.7560947 1.7629778 1.7851523 1.8550501 1.8924422 1.9524085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 397.188 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 514.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 293.719 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 1.33333 0.66667 0.76190 265 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205913 -3.4191840 -3.4154731 -3.4140870 -3.4119556 -3.4116520 -2.0530219 -2.0436769 -2.0435868 -2.0434161 -2.0433648 -2.0428647 -2.0428182 -2.0426543 -2.0424002 -2.0421609 -2.0417960 -0.7443695 -0.7427091 -0.7295649 -0.2721055 -0.2535162 0.1719084 0.1853970 0.2479745 0.2876167 0.2991060 0.3238977 0.3545335 0.3660652 0.3807375 0.4249866 0.4410139 0.4412874 0.4946249 0.5095961 0.5346232 0.5792018 0.7775617 0.8204324 0.8997632 0.9166155 0.9800450 0.9939159 1.0323493 1.0702204 1.1263874 1.1385572 1.2213845 1.3031654 1.3230004 1.4349182 1.4401932 1.4818008 1.5957456 1.6474361 1.6506616 1.7094877 1.7196737 1.7334018 1.7344537 1.8024663 1.8639235 1.8957027 1.9523107 1.9880725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 662.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1856.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 306.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.85714 0.14286 0.80952 266 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202032 -3.4189132 -3.4156572 -3.4143841 -3.4123162 -3.4113273 -2.0539919 -2.0435308 -2.0434694 -2.0434608 -2.0434300 -2.0430739 -2.0429353 -2.0427005 -2.0425006 -2.0421436 -2.0421063 -0.7344741 -0.7339496 -0.7328472 -0.3465707 -0.2449272 0.1597734 0.2333152 0.2632147 0.2727032 0.2908327 0.3242591 0.3395766 0.4196072 0.4206553 0.4500820 0.4507647 0.4573886 0.5295975 0.5701809 0.5994653 0.6896468 0.7597602 0.8053935 0.8622725 0.9072555 0.9297842 0.9563034 0.9845655 1.0115238 1.0957164 1.1085905 1.1177616 1.2021575 1.2074040 1.3122446 1.4136324 1.4761773 1.4994314 1.5662780 1.6328358 1.6382511 1.6717301 1.7203976 1.7523179 1.7835155 1.9065233 1.9562329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 656.892 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1839.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 268.510 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.28571 0.80952 267 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190708 -3.4190022 -3.4155858 -3.4155173 -3.4121969 -3.4114380 -2.0538295 -2.0435404 -2.0435247 -2.0434301 -2.0432976 -2.0430386 -2.0429110 -2.0426860 -2.0424696 -2.0421769 -2.0421078 -0.7444804 -0.7327383 -0.7281024 -0.3276732 -0.2489511 0.1761189 0.2133273 0.2539061 0.2709038 0.2887311 0.3231470 0.3409439 0.4110421 0.4238314 0.4355703 0.4363971 0.4398684 0.5233604 0.5717499 0.6348472 0.6683711 0.7451706 0.8284453 0.8622411 0.9032070 0.9306610 0.9508531 1.0347079 1.0533390 1.0703819 1.1130525 1.1367347 1.1472377 1.1577315 1.3524497 1.4347792 1.5105673 1.5250438 1.6086830 1.6366183 1.6604914 1.7071577 1.7161839 1.7646478 1.8552363 1.9060153 1.9537176 1.9636728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1154.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1539.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 288.716 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.33333 0.80952 268 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191244 -3.4182380 -3.4163561 -3.4154779 -3.4121160 -3.4115144 -2.0537087 -2.0435882 -2.0435177 -2.0434396 -2.0432655 -2.0429897 -2.0429058 -2.0426793 -2.0424552 -2.0421641 -2.0421255 -0.7475988 -0.7319755 -0.7282591 -0.3150005 -0.2513758 0.1751323 0.2099543 0.2444521 0.2741640 0.2918300 0.3184859 0.3499560 0.4063597 0.4195314 0.4270925 0.4281939 0.4344781 0.5172845 0.5805538 0.6205576 0.6566316 0.7593516 0.8296890 0.8641819 0.9120160 0.9183087 0.9529117 1.0332054 1.0518158 1.0589023 1.1048250 1.1483809 1.1751554 1.2221322 1.3855000 1.3959074 1.4670521 1.5753290 1.5915215 1.6352804 1.6786341 1.7261413 1.7427590 1.7929498 1.8844291 1.9027922 1.9166614 1.9516702 1.9842083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1425.474 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 538.985 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.38095 0.80952 269 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192187 -3.4173435 -3.4172625 -3.4153964 -3.4120247 -3.4115999 -2.0535620 -2.0435973 -2.0435217 -2.0434399 -2.0432498 -2.0429457 -2.0428968 -2.0426658 -2.0424325 -2.0421272 -2.0420900 -0.7498866 -0.7311973 -0.7293342 -0.3011409 -0.2537941 0.1657381 0.2072205 0.2434063 0.2786902 0.2960405 0.3161622 0.3582991 0.3954008 0.4127374 0.4202344 0.4254782 0.4301368 0.5152856 0.5783563 0.6032824 0.6412738 0.7611430 0.8329715 0.8825012 0.9036562 0.9213919 0.9356946 1.0268407 1.0521647 1.0727202 1.1174260 1.1800932 1.2300565 1.2879037 1.3316471 1.4128052 1.4412201 1.5502570 1.6192576 1.6486604 1.6604888 1.7564241 1.7767826 1.7935782 1.8550186 1.8944573 1.9272849 1.9471967 1.9832789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1058.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 342.536 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.42857 0.80952 270 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193166 -3.4181911 -3.4164307 -3.4153136 -3.4119306 -3.4116881 -2.0533990 -2.0436076 -2.0435342 -2.0434346 -2.0432734 -2.0428901 -2.0428699 -2.0426502 -2.0424078 -2.0421291 -2.0420159 -0.7511327 -0.7311886 -0.7304911 -0.2876425 -0.2559048 0.1575971 0.1964529 0.2533445 0.2831729 0.2978994 0.3177185 0.3634522 0.3823660 0.4052163 0.4177771 0.4221527 0.4303814 0.5117306 0.5698298 0.5869448 0.6200506 0.7569436 0.8374981 0.8661711 0.8988536 0.9331287 0.9624965 1.0247728 1.0650038 1.0859494 1.1419749 1.2158177 1.2714566 1.2876626 1.3359348 1.4226451 1.4574328 1.5229814 1.6076635 1.6436406 1.6941973 1.7348025 1.7558851 1.7739205 1.8633466 1.8939170 1.9691079 1.9763779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1076.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 366.631 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.47619 0.80952 271 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194078 -3.4190607 -3.4155804 -3.4152364 -3.4118435 -3.4117695 -2.0532339 -2.0436218 -2.0435364 -2.0434469 -2.0433072 -2.0428546 -2.0428253 -2.0426371 -2.0423826 -2.0421245 -2.0419081 -0.7512597 -0.7336552 -0.7299166 -0.2761150 -0.2573504 0.1550210 0.1847803 0.2636595 0.2863122 0.2964633 0.3230622 0.3635055 0.3713387 0.3974050 0.4188888 0.4216308 0.4332921 0.5028813 0.5559599 0.5724748 0.5985193 0.7543373 0.8386484 0.8510166 0.8996650 0.9515274 1.0040687 1.0317218 1.0712592 1.0973097 1.1692784 1.2062106 1.2615903 1.3039894 1.3901771 1.4374731 1.4906206 1.5358427 1.5990411 1.6337019 1.6523008 1.7199977 1.7429493 1.7714193 1.8530723 1.9167787 1.9574373 1.9823682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.440 193.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 126.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 359.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.4 K= 1.23810 0.52381 0.80952 272 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197923 -3.4194852 -3.4151716 -3.4148679 -3.4118377 -3.4117704 -2.0530854 -2.0436300 -2.0435764 -2.0434290 -2.0433531 -2.0428290 -2.0428064 -2.0426279 -2.0423620 -2.0421220 -2.0418162 -0.7503231 -0.7365514 -0.7294974 -0.2683220 -0.2573138 0.1588834 0.1754976 0.2676043 0.2880489 0.2951227 0.3284332 0.3601089 0.3646615 0.3896542 0.4179729 0.4290643 0.4368514 0.4924736 0.5326126 0.5600944 0.5836747 0.7592379 0.8245878 0.8744310 0.9039724 0.9613094 1.0114354 1.0489684 1.0768116 1.1216528 1.1596579 1.1897805 1.2652659 1.3421340 1.4220476 1.4455704 1.5268072 1.5765291 1.5928277 1.6121675 1.6612688 1.6827078 1.7358741 1.7830087 1.8351406 1.9092280 1.9379198 1.9468171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1292.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 459.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.375 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.28571 0.57143 0.80952 273 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203211 -3.4195413 -3.4151249 -3.4143558 -3.4118879 -3.4117180 -2.0529736 -2.0436501 -2.0436072 -2.0434249 -2.0433802 -2.0428366 -2.0428097 -2.0426384 -2.0423845 -2.0421443 -2.0417731 -0.7484866 -0.7396790 -0.7292322 -0.2654155 -0.2550666 0.1672571 0.1694509 0.2631609 0.2889578 0.2961508 0.3310515 0.3565745 0.3629964 0.3822994 0.4200659 0.4352560 0.4404919 0.4862661 0.5088969 0.5466054 0.5746488 0.7730313 0.8217878 0.9007302 0.9080025 0.9659196 0.9986273 1.0402102 1.0888131 1.1277552 1.1559130 1.1886848 1.3078070 1.3499225 1.4174432 1.4678579 1.5258464 1.5850079 1.5989179 1.6580376 1.6793063 1.6950912 1.7377938 1.7757653 1.8005586 1.8691836 1.9128799 1.9524981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 449.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.623 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.33333 0.61905 0.80952 274 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205984 -3.4195698 -3.4151005 -3.4140886 -3.4119138 -3.4116912 -2.0529136 -2.0436755 -2.0436079 -2.0434279 -2.0433926 -2.0428320 -2.0427970 -2.0426463 -2.0423900 -2.0421525 -2.0417513 -0.7460309 -0.7427687 -0.7291057 -0.2649711 -0.2530096 0.1663593 0.1751405 0.2568464 0.2887641 0.2979205 0.3314327 0.3548439 0.3639075 0.3770117 0.4235558 0.4387959 0.4419570 0.4846600 0.4944690 0.5361827 0.5702716 0.7849232 0.8272037 0.9013777 0.9199378 0.9710725 1.0002716 1.0205197 1.0748285 1.1273650 1.1492995 1.2299059 1.3228743 1.3541093 1.4162810 1.4600930 1.5104402 1.5992931 1.6411367 1.6562170 1.7047992 1.7216653 1.7449048 1.7494709 1.7908079 1.8619741 1.9052566 1.9384322 1.9826377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1373.125 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 452.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.23810 0.85714 275 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193643 -3.4193124 -3.4152674 -3.4152155 -3.4122657 -3.4113736 -2.0539381 -2.0435109 -2.0435042 -2.0434297 -2.0433423 -2.0430666 -2.0429246 -2.0426897 -2.0424827 -2.0421435 -2.0421135 -0.7409558 -0.7334408 -0.7284459 -0.3394274 -0.2462766 0.1670928 0.2250522 0.2594681 0.2689344 0.2920137 0.3288538 0.3327213 0.4146506 0.4237356 0.4436646 0.4459122 0.4464861 0.5336522 0.5579650 0.6438097 0.6830453 0.7261846 0.8349733 0.8632862 0.8901710 0.9436492 0.9555652 1.0061645 1.0585713 1.0775131 1.1049493 1.1244037 1.1295479 1.1657698 1.3110335 1.4675292 1.4892599 1.5510595 1.5932394 1.6175039 1.6307732 1.7092854 1.7135267 1.7356372 1.8078848 1.9276152 1.9527463 1.9594000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1199.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 459.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.28571 0.85714 276 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194183 -3.4186186 -3.4159674 -3.4151757 -3.4121923 -3.4114423 -2.0538092 -2.0435506 -2.0435181 -2.0434454 -2.0433005 -2.0430321 -2.0428970 -2.0426773 -2.0424669 -2.0421421 -2.0421059 -0.7443816 -0.7326260 -0.7285926 -0.3272781 -0.2479258 0.1751485 0.2153196 0.2513712 0.2716704 0.2873727 0.3246643 0.3409513 0.4110846 0.4217661 0.4354378 0.4363136 0.4395532 0.5219894 0.5681921 0.6257507 0.6717258 0.7497662 0.8377578 0.8674191 0.8991234 0.9339032 0.9568152 1.0210467 1.0563995 1.0654255 1.0915646 1.1480195 1.1592382 1.1656595 1.3463528 1.4294651 1.5041802 1.5440824 1.6124900 1.6395730 1.6752256 1.7062426 1.7118761 1.7616364 1.8399726 1.9116402 1.9280028 1.9910264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1021.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 437.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.33333 0.85714 277 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195107 -3.4177651 -3.4168336 -3.4151000 -3.4121049 -3.4115237 -2.0536475 -2.0435912 -2.0435221 -2.0434517 -2.0432860 -2.0429688 -2.0428996 -2.0426770 -2.0424408 -2.0421233 -2.0421052 -0.7472633 -0.7317248 -0.7296439 -0.3130532 -0.2495419 0.1722078 0.2152593 0.2382177 0.2760161 0.2905006 0.3216621 0.3493724 0.4024548 0.4161272 0.4274248 0.4316599 0.4326937 0.5160186 0.5697407 0.6045773 0.6572141 0.7652667 0.8398218 0.8832739 0.9007692 0.9242004 0.9393214 1.0115889 1.0587609 1.0700760 1.1027676 1.1848195 1.1981670 1.2287799 1.3663223 1.3862184 1.4462628 1.5873509 1.6147049 1.6453137 1.6498690 1.7507096 1.7659792 1.7948443 1.8583355 1.8849780 1.9197754 1.9610832 1.9939861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 980.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 383.492 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.38095 0.85714 278 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196091 -3.4177623 -3.4168512 -3.4150188 -3.4120100 -3.4116103 -2.0534620 -2.0436070 -2.0435197 -2.0434321 -2.0432796 -2.0429177 -2.0428682 -2.0426586 -2.0424141 -2.0421135 -2.0420470 -0.7493049 -0.7314440 -0.7308419 -0.2982452 -0.2508586 0.1624736 0.2070831 0.2415588 0.2808693 0.2961527 0.3201118 0.3563406 0.3897293 0.4083371 0.4218211 0.4254634 0.4320930 0.5116444 0.5643908 0.5867659 0.6365767 0.7665349 0.8372571 0.8813729 0.8959410 0.9291089 0.9432313 1.0087446 1.0732815 1.0934083 1.1258369 1.2196890 1.2528621 1.2990896 1.3145723 1.4020351 1.4118490 1.5461429 1.6231399 1.6470033 1.6781470 1.7714905 1.7992985 1.8021652 1.8534584 1.8814326 1.9295535 1.9499310 1.9895717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1027.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 409.333 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.42857 0.85714 279 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197072 -3.4186735 -3.4159619 -3.4149392 -3.4119191 -3.4116968 -2.0532696 -2.0436310 -2.0435440 -2.0434462 -2.0433307 -2.0428705 -2.0428583 -2.0426519 -2.0424036 -2.0421330 -2.0419454 -0.7503412 -0.7338110 -0.7300677 -0.2844531 -0.2517064 0.1553065 0.1913205 0.2551354 0.2851043 0.2987984 0.3229752 0.3596251 0.3772289 0.3994986 0.4193066 0.4209987 0.4341420 0.5036411 0.5544663 0.5739628 0.6098283 0.7636068 0.8424164 0.8451164 0.8968439 0.9481974 0.9769536 1.0251157 1.0957653 1.0993290 1.1559744 1.2348134 1.2751654 1.2924030 1.3547340 1.4225583 1.4325002 1.5163571 1.6152006 1.6505967 1.7060054 1.7386159 1.7556130 1.7927955 1.8622801 1.9048811 1.9546354 1.9664399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1134.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 404.523 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.23810 0.47619 0.85714 280 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197934 -3.4194840 -3.4151726 -3.4148683 -3.4118376 -3.4117721 -2.0530867 -2.0436418 -2.0435706 -2.0434549 -2.0433698 -2.0428237 -2.0428116 -2.0426424 -2.0423787 -2.0421208 -2.0418338 -0.7503363 -0.7365533 -0.7294520 -0.2731576 -0.2519635 0.1539740 0.1776012 0.2659477 0.2880039 0.2971594 0.3304332 0.3585914 0.3676518 0.3905727 0.4152962 0.4254847 0.4367285 0.4921110 0.5376637 0.5630436 0.5852941 0.7651548 0.8233494 0.8618142 0.9005211 0.9494097 1.0146517 1.0468972 1.0870112 1.1271283 1.1711581 1.2042653 1.2664729 1.3337662 1.4032886 1.4264228 1.5036091 1.5335358 1.6165110 1.6510436 1.6581872 1.7030454 1.7474206 1.7808058 1.8484406 1.9274379 1.9510717 1.9680575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 2.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1043.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 152.583 Mflops Seclr4(Backtransform (CPU)) : 0.050 134.746 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 2.6 K= 1.28571 0.52381 0.85714 281 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201233 -3.4198613 -3.4148128 -3.4145537 -3.4118316 -3.4117741 -2.0529347 -2.0436570 -2.0436265 -2.0434334 -2.0434029 -2.0428134 -2.0427932 -2.0426364 -2.0423871 -2.0421366 -2.0417475 -0.7493737 -0.7394836 -0.7290174 -0.2654628 -0.2514855 0.1583289 0.1676069 0.2690281 0.2902016 0.2953039 0.3369456 0.3555938 0.3631954 0.3821191 0.4151132 0.4324822 0.4392863 0.4815680 0.5133050 0.5506448 0.5701286 0.7764749 0.8166152 0.8902071 0.9058267 0.9504613 1.0187936 1.0500473 1.0808093 1.1474661 1.1658028 1.1891743 1.3014373 1.3621274 1.3984717 1.4698733 1.5472531 1.5904459 1.6142256 1.6210140 1.6709759 1.6769768 1.7370677 1.7737219 1.8281619 1.9075086 1.9400028 1.9451673 1.9986030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1353.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 353.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.418 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.33333 0.57143 0.85714 282 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205314 -3.4199044 -3.4147766 -3.4141599 -3.4118690 -3.4117332 -2.0528352 -2.0436606 -2.0436371 -2.0434271 -2.0434135 -2.0428077 -2.0427867 -2.0426334 -2.0423832 -2.0421462 -2.0417051 -0.7476235 -0.7424062 -0.7287620 -0.2616051 -0.2504394 0.1616483 0.1651641 0.2655188 0.2900961 0.2967421 0.3388916 0.3533912 0.3639450 0.3752459 0.4198252 0.4375328 0.4417346 0.4753315 0.4897879 0.5392901 0.5627142 0.7881058 0.8255980 0.9046952 0.9214108 0.9532850 0.9996443 1.0351837 1.0750306 1.1294435 1.1679468 1.2285130 1.3440958 1.3686060 1.3951624 1.4844303 1.5439662 1.5971236 1.6279623 1.6556813 1.6916784 1.6953596 1.7420684 1.7662449 1.8036845 1.8758308 1.9153052 1.9393214 1.9734647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1731.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 356.968 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.899 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.38095 0.61905 0.85714 283 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206713 -3.4199199 -3.4147642 -3.4140266 -3.4118829 -3.4117181 -2.0528022 -2.0437043 -2.0436432 -2.0434256 -2.0434252 -2.0428111 -2.0427688 -2.0426396 -2.0423882 -2.0421614 -2.0417160 -0.7456860 -0.7447325 -0.7286785 -0.2605663 -0.2498583 0.1596823 0.1686450 0.2629137 0.2894868 0.2979756 0.3388372 0.3527488 0.3651970 0.3722911 0.4243055 0.4388427 0.4424662 0.4748348 0.4780047 0.5345519 0.5604989 0.7908532 0.8374815 0.9009220 0.9321429 0.9557287 1.0060962 1.0105050 1.0684142 1.1242208 1.1693388 1.2585911 1.3316259 1.3948053 1.3982172 1.4728986 1.5330962 1.6086322 1.6428587 1.6449918 1.7092858 1.7350170 1.7413838 1.7559532 1.8070545 1.8576047 1.9055921 1.9348154 1.9508962 1.9855364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1259.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 358.793 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.19048 0.90476 284 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196134 -3.4195768 -3.4149960 -3.4149610 -3.4123253 -3.4113190 -2.0540463 -2.0435021 -2.0434827 -2.0434352 -2.0434029 -2.0431031 -2.0429435 -2.0426971 -2.0425129 -2.0421367 -2.0421348 -0.7374419 -0.7341277 -0.7287828 -0.3498753 -0.2443549 0.1558535 0.2378371 0.2587993 0.2676700 0.3044366 0.3255549 0.3337885 0.4177970 0.4223657 0.4507457 0.4537813 0.4561026 0.5445151 0.5499442 0.6544586 0.6946730 0.7087646 0.8389821 0.8421002 0.8916881 0.9469303 0.9584107 0.9742919 1.0329187 1.0809522 1.1117673 1.1342822 1.1456706 1.1914980 1.2802127 1.4581557 1.4768132 1.5456629 1.5552849 1.5886102 1.6173703 1.6845687 1.7149707 1.7344756 1.8199138 1.9324082 1.9608964 1.9658701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1398.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 116.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 695.038 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 3.5 K= 1.04762 0.23810 0.90476 285 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196657 -3.4189692 -3.4156094 -3.4149217 -3.4122612 -3.4113788 -2.0539192 -2.0435259 -2.0435071 -2.0434435 -2.0433770 -2.0430496 -2.0429162 -2.0426914 -2.0424861 -2.0421371 -2.0421023 -0.7408724 -0.7333272 -0.7289492 -0.3388446 -0.2454190 0.1670546 0.2249350 0.2590925 0.2699344 0.2890313 0.3303776 0.3328380 0.4152699 0.4220398 0.4433300 0.4435304 0.4475528 0.5331128 0.5548025 0.6327681 0.6861639 0.7343099 0.8448560 0.8597152 0.8933025 0.9441428 0.9595244 1.0005480 1.0600363 1.0728673 1.0972359 1.1044491 1.1463478 1.1857821 1.3032578 1.4553952 1.5164487 1.5246830 1.6127901 1.6243517 1.6425524 1.7015556 1.7083068 1.7397860 1.7925923 1.9260762 1.9534888 1.9768242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1021.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 427.743 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.28571 0.90476 286 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197524 -3.4181748 -3.4164135 -3.4148514 -3.4121784 -3.4114541 -2.0537505 -2.0435567 -2.0435163 -2.0434439 -2.0433189 -2.0430060 -2.0428918 -2.0426782 -2.0424646 -2.0421301 -2.0421197 -0.7440887 -0.7323614 -0.7300105 -0.3249339 -0.2464303 0.1740195 0.2173816 0.2469760 0.2740464 0.2844507 0.3275725 0.3408809 0.4091448 0.4187301 0.4349936 0.4352134 0.4397131 0.5223438 0.5584969 0.6082096 0.6722326 0.7615504 0.8498686 0.8724848 0.8954541 0.9358942 0.9475921 0.9999793 1.0652807 1.0683883 1.0907699 1.1606422 1.1822919 1.2006009 1.3242985 1.4168208 1.4738702 1.5760512 1.6185525 1.6393518 1.6750398 1.7155474 1.7318154 1.7711815 1.8115325 1.8831422 1.9569358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1242.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 303.733 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.33333 0.90476 287 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198505 -3.4173225 -3.4172819 -3.4147740 -3.4120863 -3.4115390 -2.0535517 -2.0436053 -2.0435210 -2.0434411 -2.0433182 -2.0429560 -2.0428693 -2.0426713 -2.0424448 -2.0421406 -2.0420608 -0.7467357 -0.7317961 -0.7313500 -0.3095329 -0.2471111 0.1683859 0.2191620 0.2317940 0.2790453 0.2906764 0.3245988 0.3485632 0.3978598 0.4119488 0.4277176 0.4282307 0.4356906 0.5154333 0.5563157 0.5881492 0.6533562 0.7731986 0.8427175 0.8859283 0.9017894 0.9098684 0.9394109 1.0005838 1.0740570 1.0979499 1.1183486 1.2195430 1.2250015 1.2454507 1.3316825 1.3775456 1.4182157 1.5750075 1.6290127 1.6423948 1.6617557 1.7703908 1.8009965 1.8167294 1.8323763 1.8632728 1.9282159 1.9759311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1003.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 293.594 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.38095 0.90476 288 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199509 -3.4182544 -3.4163719 -3.4146940 -3.4119920 -3.4116260 -2.0533367 -2.0436306 -2.0435321 -2.0434459 -2.0433481 -2.0429054 -2.0428573 -2.0426552 -2.0424159 -2.0421471 -2.0419735 -0.7485616 -0.7341038 -0.7304011 -0.2942294 -0.2473043 0.1587271 0.2010423 0.2442046 0.2840778 0.2980831 0.3233829 0.3542058 0.3848630 0.4028615 0.4201736 0.4233971 0.4361133 0.5074256 0.5502866 0.5747088 0.6261933 0.7733361 0.8389621 0.8521462 0.8953388 0.9351999 0.9502150 1.0262848 1.0939626 1.1242451 1.1475800 1.2554205 1.2698129 1.2935823 1.3168410 1.3808592 1.3899515 1.5285789 1.6267196 1.6527563 1.7066551 1.7596267 1.8088754 1.8309735 1.8513854 1.8986986 1.9223736 1.9562837 1.9882729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1068.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 294.314 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.42857 0.90476 289 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200446 -3.4191264 -3.4155241 -3.4146185 -3.4119042 -3.4117075 -2.0531245 -2.0436449 -2.0435466 -2.0434569 -2.0433911 -2.0428368 -2.0428283 -2.0426482 -2.0423902 -2.0421426 -2.0418610 -0.7494449 -0.7367301 -0.7295941 -0.2806099 -0.2470030 0.1528340 0.1827313 0.2590104 0.2882941 0.2999621 0.3289271 0.3561540 0.3732259 0.3929956 0.4133986 0.4236409 0.4378766 0.4956951 0.5404602 0.5652740 0.5943077 0.7724725 0.8222958 0.8509869 0.8995804 0.9328160 0.9889346 1.0587551 1.1088518 1.1368301 1.1753629 1.2318564 1.2746059 1.3110382 1.3723290 1.3987398 1.4387168 1.5097780 1.6335214 1.6649000 1.7160063 1.7230444 1.7503634 1.8144805 1.8649986 1.8999273 1.9589509 1.9730779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2174.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 915.499 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 0.5 K= 1.28571 0.47619 0.90476 290 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201233 -3.4198598 -3.4148123 -3.4145549 -3.4118307 -3.4117748 -2.0529354 -2.0436641 -2.0435983 -2.0434422 -2.0434180 -2.0428058 -2.0427998 -2.0426374 -2.0423785 -2.0421253 -2.0417459 -0.7493862 -0.7394845 -0.7289762 -0.2699652 -0.2463248 0.1527067 0.1684400 0.2687977 0.2914307 0.2970349 0.3392764 0.3547381 0.3651142 0.3834429 0.4099733 0.4283560 0.4397981 0.4827728 0.5223660 0.5544871 0.5690369 0.7797062 0.8097369 0.8761257 0.9031887 0.9342940 1.0198630 1.0643577 1.0927684 1.1676519 1.1747138 1.2024838 1.2933015 1.3401738 1.3958482 1.4434783 1.5188925 1.5342671 1.6480972 1.6536834 1.6749668 1.6950060 1.7351644 1.7855189 1.8495030 1.9116316 1.9527094 1.9747951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 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) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1846.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 564.972 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.519 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.52381 0.90476 291 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203904 -3.4201797 -3.4145091 -3.4143004 -3.4118238 -3.4117767 -2.0527956 -2.0436742 -2.0436543 -2.0434406 -2.0434275 -2.0427910 -2.0427854 -2.0426382 -2.0423892 -2.0421323 -2.0417239 -0.7484826 -0.7421923 -0.7285651 -0.2629922 -0.2454906 0.1569930 0.1588137 0.2710913 0.2921188 0.2961259 0.3455440 0.3524399 0.3635702 0.3751440 0.4128133 0.4352372 0.4413210 0.4716858 0.4954050 0.5430156 0.5568381 0.7886586 0.8175212 0.9026176 0.9101208 0.9428337 1.0157436 1.0529589 1.0675654 1.1435945 1.1868664 1.2257816 1.3421794 1.3588333 1.4003131 1.4857212 1.5580462 1.5980873 1.6191472 1.6544455 1.6624209 1.6900972 1.7365679 1.7744202 1.8310018 1.9013493 1.9209629 1.9379770 1.9817331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.5 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 289.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 283.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.765 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 1.38095 0.57143 0.90476 292 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206682 -3.4202094 -3.4144853 -3.4140342 -3.4118494 -3.4117494 -2.0527210 -2.0436901 -2.0436840 -2.0434456 -2.0434237 -2.0427857 -2.0427508 -2.0426408 -2.0423797 -2.0421475 -2.0416978 -0.7469000 -0.7446727 -0.7283620 -0.2596795 -0.2448740 0.1539966 0.1614859 0.2693103 0.2903156 0.2982721 0.3457234 0.3512308 0.3661960 0.3698427 0.4224027 0.4395104 0.4426531 0.4649023 0.4718234 0.5355208 0.5524525 0.7892468 0.8407817 0.9004557 0.9406600 0.9467534 0.9975781 1.0221291 1.0658133 1.1222372 1.1923177 1.2630836 1.3487722 1.3888436 1.4191818 1.4881092 1.5583665 1.5985213 1.6350329 1.6389065 1.7001291 1.7153729 1.7494641 1.7661196 1.8301109 1.8664498 1.9058101 1.9146871 1.9528490 1.9800795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1154.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 290.990 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.794 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.14286 0.95238 293 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198119 -3.4197908 -3.4147766 -3.4147550 -3.4123728 -3.4112759 -2.0541439 -2.0435089 -2.0434764 -2.0434450 -2.0434404 -2.0431152 -2.0429482 -2.0426998 -2.0425163 -2.0421350 -2.0421094 -0.7347412 -0.7342579 -0.7290798 -0.3584685 -0.2431208 0.1456519 0.2494583 0.2555268 0.2669643 0.3193684 0.3196910 0.3377527 0.4196514 0.4211654 0.4564769 0.4631676 0.4652132 0.5322449 0.5708517 0.6651465 0.6873803 0.7119082 0.8073689 0.8486041 0.8889891 0.9408375 0.9461789 0.9555390 0.9977692 1.1016911 1.1389828 1.1526794 1.1669036 1.2174298 1.2648285 1.4350264 1.4620473 1.5129874 1.5132993 1.5497092 1.5811761 1.6638794 1.7196465 1.7769679 1.8688531 1.9153198 1.9719337 1.9860941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1438.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 357.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.19048 0.95238 294 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198597 -3.4192827 -3.4152877 -3.4147196 -3.4123192 -3.4113245 -2.0540277 -2.0435033 -2.0434861 -2.0434385 -2.0434074 -2.0430663 -2.0429326 -2.0426893 -2.0424946 -2.0421272 -2.0420832 -0.7373739 -0.7340146 -0.7292966 -0.3490585 -0.2437656 0.1564204 0.2365981 0.2592739 0.2688494 0.3004397 0.3258324 0.3353327 0.4186013 0.4211696 0.4502585 0.4514857 0.4564963 0.5421532 0.5499650 0.6389291 0.6997064 0.7199835 0.8353398 0.8511666 0.8930930 0.9466433 0.9574371 0.9768809 1.0356839 1.0809763 1.0975113 1.1209278 1.1589797 1.2069694 1.2726235 1.4540554 1.4974019 1.5072933 1.5823246 1.5982191 1.6240261 1.6829019 1.7170302 1.7296740 1.8056979 1.9403693 1.9520516 1.9877789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2299.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1254.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 144.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.082 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.8 K= 1.09524 0.23810 0.95238 295 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199383 -3.4185648 -3.4160147 -3.4146572 -3.4122452 -3.4113924 -2.0538628 -2.0435144 -2.0435098 -2.0434519 -2.0433861 -2.0430395 -2.0428968 -2.0426834 -2.0424886 -2.0421157 -2.0421027 -0.7406285 -0.7330508 -0.7304001 -0.3360734 -0.2443610 0.1683886 0.2230405 0.2590856 0.2726665 0.2818036 0.3330702 0.3332650 0.4147786 0.4199190 0.4406500 0.4423779 0.4469282 0.5343610 0.5472151 0.6114641 0.6861604 0.7536461 0.8504232 0.8593711 0.9001128 0.9360022 0.9588899 0.9942138 1.0627721 1.0708583 1.0821058 1.1164249 1.1794657 1.2155611 1.2830896 1.4434736 1.4809472 1.5527740 1.6240993 1.6319374 1.6754645 1.6968413 1.7164355 1.7310151 1.7690712 1.9013354 1.9907865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 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) : 0.2 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1692.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 181.467 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.887 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.2 K= 1.14286 0.28571 0.95238 296 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200322 -3.4177121 -3.4168823 -3.4145825 -3.4121565 -3.4114727 -2.0536582 -2.0435386 -2.0435121 -2.0434410 -2.0433415 -2.0429898 -2.0428622 -2.0426709 -2.0424609 -2.0421324 -2.0420538 -0.7436320 -0.7322086 -0.7319659 -0.3207605 -0.2446135 0.1720510 0.2202029 0.2393055 0.2775901 0.2836389 0.3298810 0.3409544 0.4059107 0.4152552 0.4320247 0.4343718 0.4396096 0.5235912 0.5476202 0.5894851 0.6689832 0.7754752 0.8533541 0.8642686 0.9099830 0.9197218 0.9309447 0.9984827 1.0785629 1.0934087 1.1049080 1.1779839 1.2144017 1.2324862 1.2932990 1.4055004 1.4358064 1.5849375 1.6266740 1.6438365 1.6625938 1.7419777 1.7635513 1.7829186 1.8056388 1.8572827 1.9886424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1271.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 280.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.33333 0.95238 297 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201338 -3.4178131 -3.4168017 -3.4145032 -3.4120609 -3.4115595 -2.0534291 -2.0435821 -2.0435177 -2.0434427 -2.0433436 -2.0429354 -2.0428470 -2.0426573 -2.0424294 -2.0421387 -2.0419837 -0.7460645 -0.7345016 -0.7308844 -0.3046343 -0.2443315 0.1639194 0.2135662 0.2332566 0.2829796 0.2933252 0.3262472 0.3478614 0.3934601 0.4070057 0.4223735 0.4278815 0.4379153 0.5140946 0.5448839 0.5748963 0.6440579 0.7816725 0.8413251 0.8620925 0.8858167 0.9213174 0.9350213 1.0282856 1.0943364 1.1344737 1.1429197 1.2430791 1.2566504 1.2686706 1.2947392 1.3621452 1.3877418 1.5502296 1.6290006 1.6437077 1.7007838 1.7773315 1.7944171 1.8362406 1.8542310 1.8863396 1.9248560 1.9649442 1.9931229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 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) : 0.7 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 877.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 226.748 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.421 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.23810 0.38095 0.95238 298 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202331 -3.4187270 -3.4159140 -3.4144275 -3.4119695 -3.4116445 -2.0531956 -2.0436460 -2.0435384 -2.0434567 -2.0434108 -2.0428664 -2.0428395 -2.0426534 -2.0424028 -2.0421369 -2.0419124 -0.7477229 -0.7370601 -0.7299099 -0.2893329 -0.2434938 0.1549027 0.1909509 0.2496705 0.2881279 0.3009368 0.3265793 0.3523646 0.3808510 0.3967390 0.4131009 0.4245590 0.4388377 0.5020195 0.5399819 0.5663633 0.6100850 0.7808244 0.8244796 0.8438614 0.8971167 0.9155407 0.9642932 1.0688616 1.1152284 1.1620805 1.1747687 1.2635642 1.2810363 1.2853779 1.3360984 1.3526756 1.3819810 1.5161145 1.6365522 1.6647664 1.7210682 1.7487009 1.8021791 1.8495208 1.8672098 1.8965957 1.9422052 1.9725829 1.9879773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 882.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 363.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.28571 0.42857 0.95238 299 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203211 -3.4195395 -3.4151259 -3.4143577 -3.4118863 -3.4117186 -2.0529761 -2.0436682 -2.0435748 -2.0434529 -2.0434207 -2.0428188 -2.0428111 -2.0426353 -2.0423750 -2.0421422 -2.0417979 -0.7485243 -0.7396811 -0.7291112 -0.2763644 -0.2422675 0.1505321 0.1723642 0.2636085 0.2924278 0.3001616 0.3366329 0.3534642 0.3701924 0.3862663 0.4063804 0.4255415 0.4404492 0.4879003 0.5309491 0.5578569 0.5746310 0.7834410 0.8045080 0.8624510 0.9000831 0.9204160 0.9950284 1.0919490 1.1147795 1.1777632 1.1942218 1.2244461 1.2890875 1.3046750 1.3796144 1.4026042 1.4536041 1.5079273 1.6545022 1.6872751 1.7069567 1.7261566 1.7349500 1.8257453 1.8671058 1.8908455 1.9539807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 147.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 258.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 3.1 K= 1.33333 0.47619 0.95238 300 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203898 -3.4201793 -3.4145078 -3.4143032 -3.4118221 -3.4117774 -2.0527954 -2.0436771 -2.0436270 -2.0434558 -2.0434223 -2.0427877 -2.0427829 -2.0426268 -2.0423822 -2.0421469 -2.0416988 -0.7484954 -0.7421911 -0.7285315 -0.2668005 -0.2409650 0.1514288 0.1587464 0.2716573 0.2950804 0.2965156 0.3492266 0.3521713 0.3636946 0.3767030 0.4052185 0.4304520 0.4419377 0.4741336 0.5088285 0.5470284 0.5529956 0.7874751 0.8085562 0.8928733 0.8959383 0.9368253 1.0170213 1.0717960 1.0843819 1.1629265 1.2043150 1.2275179 1.3222946 1.3383745 1.4087384 1.4591093 1.5251242 1.5457304 1.6456029 1.6768277 1.6923189 1.6974967 1.7285492 1.7906243 1.8450311 1.8907057 1.9335796 1.9710715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1230.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1520.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 325.126 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.519 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.38095 0.52381 0.95238 301 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205889 -3.4204340 -3.4142683 -3.4141149 -3.4118158 -3.4117818 -2.0526784 -2.0436907 -2.0436883 -2.0434656 -2.0434256 -2.0427797 -2.0427537 -2.0426425 -2.0423981 -2.0421616 -2.0416731 -0.7477310 -0.7444469 -0.7281842 -0.2610886 -0.2399610 0.1504813 0.1550760 0.2735451 0.2918031 0.2988781 0.3506847 0.3522209 0.3657049 0.3694168 0.4142345 0.4377684 0.4427047 0.4621253 0.4776861 0.5379107 0.5460849 0.7847151 0.8355976 0.8916001 0.9310985 0.9527203 1.0061285 1.0419496 1.0586307 1.1282509 1.2138750 1.2553463 1.3471800 1.4025544 1.4156075 1.4941750 1.5580747 1.5974453 1.6276192 1.6438575 1.6816162 1.6952823 1.7518658 1.7826297 1.8428668 1.8788141 1.8911728 1.9289076 1.9659829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.3 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 672.164 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 340.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 342.672 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 1.42857 0.57143 0.95238 302 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207296 -3.4204489 -3.4142578 -3.4139818 -3.4118296 -3.4117680 -2.0526386 -2.0437164 -2.0437037 -2.0434754 -2.0434389 -2.0427651 -2.0427412 -2.0426512 -2.0424270 -2.0422178 -2.0416774 -0.7464908 -0.7461838 -0.7280693 -0.2592115 -0.2395813 0.1477152 0.1571020 0.2732218 0.2904294 0.3000156 0.3502338 0.3513837 0.3664667 0.3677592 0.4269574 0.4407898 0.4436048 0.4557911 0.4584956 0.5344378 0.5444997 0.7835542 0.8530774 0.8902149 0.9555579 0.9583872 0.9936943 1.0091174 1.0642120 1.1115121 1.2177642 1.2668296 1.3649670 1.4004499 1.4678247 1.4794760 1.5717245 1.5831992 1.6275025 1.6360835 1.6879673 1.7352354 1.7459875 1.7688660 1.8536738 1.8661353 1.8792977 1.9189545 1.9439264 1.9816805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 613.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1839.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 408.733 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.677 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.09524 1.00000 303 MATRIX SIZE 651 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4199562 -3.4199483 -3.4146154 -3.4146047 -3.4124085 -3.4112445 -2.0542214 -2.0435093 -2.0434725 -2.0434651 -2.0434320 -2.0431089 -2.0429492 -2.0427136 -2.0425024 -2.0421287 -2.0420632 -0.7352269 -0.7317191 -0.7293125 -0.3647719 -0.2425301 0.1379642 0.2521297 0.2588199 0.2666402 0.3152874 0.3320075 0.3406657 0.4190107 0.4217765 0.4606448 0.4730026 0.4736783 0.5215660 0.5937499 0.6743431 0.6777758 0.7201955 0.7732184 0.8538354 0.8848670 0.9105484 0.9416798 0.9526786 0.9723353 1.1231994 1.1687381 1.1758430 1.1856135 1.2405883 1.2658421 1.4226496 1.4358541 1.4750531 1.4777861 1.5104042 1.5486654 1.6161798 1.7633556 1.8317063 1.9021228 1.9141138 1.9840639 1.9881647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2299.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 563.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 404.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.14286 1.00000 304 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199965 -3.4195518 -3.4150137 -3.4145753 -3.4123677 -3.4112816 -2.0541259 -2.0435030 -2.0434758 -2.0434425 -2.0434413 -2.0430856 -2.0429373 -2.0427109 -2.0425092 -2.0421319 -2.0421051 -0.7346331 -0.7342091 -0.7296042 -0.3573858 -0.2428883 0.1467819 0.2475132 0.2560620 0.2682265 0.3149275 0.3201209 0.3392659 0.4199716 0.4208505 0.4558418 0.4602654 0.4656617 0.5309662 0.5711318 0.6427992 0.7105525 0.7111792 0.8054601 0.8554368 0.8895212 0.9402570 0.9507661 0.9523172 1.0040216 1.1048708 1.1153251 1.1464136 1.1792828 1.2227735 1.2620258 1.4430797 1.4741798 1.4749065 1.5409590 1.5573983 1.5859472 1.6732916 1.7152096 1.7727787 1.8476372 1.9220517 1.9683528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.6 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 704.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 465.466 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 318.406 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.19048 1.00000 305 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200655 -3.4189275 -3.4156447 -3.4145214 -3.4123031 -3.4113403 -2.0539735 -2.0434997 -2.0434951 -2.0434456 -2.0434131 -2.0430622 -2.0429207 -2.0426996 -2.0424929 -2.0421108 -2.0420902 -0.7371876 -0.7337320 -0.7307749 -0.3458501 -0.2432219 0.1593788 0.2323186 0.2617709 0.2716588 0.2902175 0.3266844 0.3377513 0.4186977 0.4201528 0.4477655 0.4487760 0.4547388 0.5371230 0.5515262 0.6134044 0.6981786 0.7463442 0.8258676 0.8655465 0.8990978 0.9353937 0.9627260 0.9849495 1.0319287 1.0817897 1.0947708 1.1030041 1.1914515 1.2175433 1.2668351 1.4546474 1.4654407 1.5267665 1.5877610 1.6241191 1.6595888 1.6770625 1.7151934 1.7287647 1.7661949 1.9303857 1.9727446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4683.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1170.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 440.802 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.714 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.23810 1.00000 306 MATRIX SIZE 655 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201539 -3.4181340 -3.4164524 -3.4144535 -3.4122218 -3.4114149 -2.0537747 -2.0435193 -2.0435162 -2.0434729 -2.0434011 -2.0430300 -2.0429048 -2.0426995 -2.0424859 -2.0421259 -2.0420858 -0.7402651 -0.7326371 -0.7326350 -0.3312480 -0.2432418 0.1701818 0.2208434 0.2552800 0.2762931 0.2768766 0.3340988 0.3348170 0.4127808 0.4176493 0.4377439 0.4407115 0.4437520 0.5363342 0.5395748 0.5900367 0.6823329 0.7754570 0.8380372 0.8655958 0.9117829 0.9251783 0.9405748 0.9975006 1.0693417 1.0806901 1.0976731 1.1398902 1.2118971 1.2237165 1.2734950 1.4348066 1.4400573 1.5699150 1.6325434 1.6468318 1.6754993 1.6994056 1.7264284 1.7525505 1.7669602 1.8783592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 890.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 339.162 Mflops Seclr4(Backtransform (CPU)) : 0.320 20.737 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.28571 1.00000 307 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202528 -3.4173610 -3.4172420 -3.4143757 -3.4121248 -3.4114993 -2.0535414 -2.0435508 -2.0435163 -2.0434387 -2.0433864 -2.0429562 -2.0428477 -2.0426530 -2.0424577 -2.0421288 -2.0420131 -0.7430697 -0.7349527 -0.7314744 -0.3149729 -0.2427122 0.1688402 0.2245384 0.2282739 0.2816748 0.2863580 0.3304551 0.3414995 0.4019738 0.4111788 0.4267335 0.4331370 0.4391124 0.5237844 0.5394469 0.5744631 0.6606097 0.7882235 0.8491543 0.8552260 0.8867826 0.9156531 0.9289001 1.0246956 1.1052269 1.1230892 1.1274147 1.2036968 1.2413616 1.2449428 1.2739578 1.3914767 1.3973310 1.5713836 1.6217495 1.6338942 1.7013428 1.7615812 1.7686077 1.8020944 1.8260169 1.8677206 1.9684366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1058.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 298.994 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.071 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.33333 1.00000 308 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203551 -3.4182942 -3.4163340 -3.4142965 -3.4120294 -3.4115858 -2.0532925 -2.0435694 -2.0435215 -2.0434499 -2.0433963 -2.0428919 -2.0428247 -2.0426373 -2.0424108 -2.0421270 -2.0419201 -0.7453237 -0.7374928 -0.7303671 -0.2986294 -0.2415542 0.1592457 0.2020098 0.2397880 0.2872456 0.2978583 0.3267586 0.3476353 0.3893095 0.4013843 0.4151051 0.4275178 0.4391291 0.5103758 0.5377358 0.5663952 0.6286918 0.7887016 0.8346539 0.8410652 0.8826633 0.9052106 0.9497393 1.0689395 1.1250172 1.1685012 1.1759029 1.2574648 1.2684605 1.2766302 1.2947682 1.3377358 1.3587004 1.5361396 1.6270198 1.6534221 1.7210328 1.7738618 1.7962269 1.8499996 1.8912729 1.9170401 1.9330378 1.9402407 1.9927062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1036.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 287.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.28571 0.38095 1.00000 309 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204517 -3.4191681 -3.4154880 -3.4142231 -3.4119412 -3.4116674 -2.0530503 -2.0436484 -2.0435205 -2.0434678 -2.0434599 -2.0428620 -2.0428249 -2.0426327 -2.0423800 -2.0421407 -2.0418154 -0.7468704 -0.7400371 -0.7294100 -0.2838503 -0.2398930 0.1514807 0.1795401 0.2559211 0.2923781 0.3027099 0.3314689 0.3511784 0.3774421 0.3903490 0.4054434 0.4251812 0.4404653 0.4952849 0.5345432 0.5602933 0.5890229 0.7878832 0.8049530 0.8512777 0.8957495 0.9065301 0.9735319 1.1048644 1.1388510 1.2000268 1.2004681 1.2513609 1.2701106 1.2915374 1.3381445 1.3582227 1.3888075 1.5148557 1.6479822 1.6830983 1.7145006 1.7368555 1.8085034 1.8679010 1.8749380 1.8870722 1.9487545 1.9745819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1260.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 410.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.33333 0.42857 1.00000 310 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205306 -3.4199039 -3.4147767 -3.4141630 -3.4118677 -3.4117332 -2.0528371 -2.0436797 -2.0436022 -2.0434741 -2.0434278 -2.0428038 -2.0427939 -2.0426290 -2.0423908 -2.0421829 -2.0417157 -0.7476635 -0.7424013 -0.7286636 -0.2720083 -0.2380486 0.1487737 0.1620118 0.2680400 0.2965769 0.2989667 0.3462172 0.3517587 0.3678878 0.3798154 0.4000439 0.4268585 0.4420067 0.4799695 0.5247211 0.5511891 0.5533001 0.7858703 0.8027807 0.8765733 0.8883620 0.9310867 0.9956898 1.1017527 1.1166645 1.1837159 1.2181398 1.2329370 1.2959496 1.3213618 1.3862651 1.4213064 1.4737658 1.5095881 1.6689842 1.6965345 1.7117930 1.7178924 1.7416709 1.8302268 1.8509876 1.8855748 1.9362305 1.9912460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1399.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 479.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.095 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.38095 0.47619 1.00000 311 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205888 -3.4204357 -3.4142657 -3.4141189 -3.4118153 -3.4117823 -2.0526787 -2.0437105 -2.0436753 -2.0434933 -2.0434244 -2.0427921 -2.0427862 -2.0426366 -2.0424147 -2.0422003 -2.0416760 -0.7477452 -0.7444437 -0.7281600 -0.2639420 -0.2364582 0.1500540 0.1503691 0.2742501 0.2940741 0.2996763 0.3508732 0.3576547 0.3638798 0.3709262 0.4040079 0.4323312 0.4432192 0.4656179 0.4938171 0.5410751 0.5412515 0.7803475 0.8267591 0.8829116 0.9125196 0.9549250 1.0086104 1.0639321 1.0747360 1.1399655 1.2313950 1.2459944 1.3389972 1.3849119 1.4185463 1.4754063 1.5228649 1.5662652 1.6384453 1.6623197 1.7011328 1.7138438 1.7442083 1.7998864 1.8380564 1.8698169 1.8898679 1.9660571 1.9961350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8820.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1470.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 483.305 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.42857 0.52381 1.00000 312 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207132 -3.4206186 -3.4140952 -3.4140014 -3.4118093 -3.4117875 -2.0525957 -2.0437173 -2.0437171 -2.0434939 -2.0434414 -2.0427630 -2.0427413 -2.0426508 -2.0424298 -2.0422228 -2.0416602 -0.7471878 -0.7460616 -0.7279084 -0.2599178 -0.2355355 0.1440032 0.1529259 0.2757935 0.2911252 0.3014625 0.3503435 0.3561021 0.3653881 0.3676915 0.4219533 0.4406768 0.4434337 0.4529803 0.4600245 0.5351849 0.5387343 0.7777220 0.8539907 0.8803190 0.9515735 0.9715727 0.9974711 1.0197623 1.0610004 1.1053342 1.2390834 1.2567323 1.3735519 1.4269461 1.4533093 1.5000351 1.5504750 1.5939515 1.6296221 1.6357578 1.6752224 1.6997923 1.7699177 1.7799367 1.8452545 1.8601325 1.8785113 1.9459238 1.9597364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1283.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 508.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.513 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.19048 0.19048 0.19048 313 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202922 -3.4181192 -3.4164649 -3.4143169 -3.4122338 -3.4114021 -2.0537821 -2.0435418 -2.0435056 -2.0434690 -2.0434027 -2.0430554 -2.0429139 -2.0427002 -2.0424983 -2.0421509 -2.0420783 -0.7373471 -0.7351194 -0.7328104 -0.3319791 -0.2441730 0.1714091 0.2211385 0.2604864 0.2728347 0.2774496 0.3313461 0.3359895 0.4143868 0.4166972 0.4416010 0.4427695 0.4431281 0.5326019 0.5502966 0.5814215 0.6733990 0.7944199 0.8083395 0.8665067 0.9041167 0.9210770 0.9474877 1.0218650 1.0456447 1.0754735 1.1281677 1.1509827 1.2013664 1.2200469 1.3162845 1.3974347 1.4451062 1.5454220 1.6057869 1.6597855 1.6728576 1.6858501 1.7523047 1.7547245 1.7860026 1.8577743 1.9582762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9238.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1458.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 499.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.23810 0.23810 0.19048 314 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203925 -3.4173755 -3.4172289 -3.4142400 -3.4121402 -3.4114859 -2.0535374 -2.0435609 -2.0435006 -2.0434632 -2.0433852 -2.0430002 -2.0428898 -2.0426906 -2.0424588 -2.0421696 -2.0420106 -0.7401666 -0.7376605 -0.7315772 -0.3156353 -0.2428746 0.1715284 0.2230994 0.2302956 0.2828064 0.2849388 0.3304219 0.3392091 0.4041464 0.4080375 0.4298048 0.4350762 0.4388946 0.5311737 0.5341509 0.5712962 0.6507384 0.8041809 0.8267045 0.8445415 0.8952299 0.9141511 0.9291389 1.0453351 1.1067951 1.1219275 1.1539193 1.1904586 1.2247245 1.2428212 1.3137023 1.3604521 1.3979908 1.5843211 1.5967347 1.6396784 1.6970337 1.7345330 1.7864938 1.8043204 1.8125916 1.8836322 1.9524102 1.9872732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1476.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 479.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.095 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.28571 0.28571 0.19048 315 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204944 -3.4183077 -3.4163208 -3.4141603 -3.4120446 -3.4115721 -2.0532769 -2.0435753 -2.0434965 -2.0434908 -2.0433992 -2.0429012 -2.0428078 -2.0426631 -2.0424309 -2.0421619 -2.0419078 -0.7426051 -0.7402425 -0.7303985 -0.2991077 -0.2410055 0.1618909 0.2025440 0.2379080 0.2884092 0.2974424 0.3262747 0.3455737 0.3919182 0.3968175 0.4172294 0.4290118 0.4393191 0.5132141 0.5343208 0.5660202 0.6185004 0.8015355 0.8263217 0.8528659 0.8534027 0.9121032 0.9497282 1.0831367 1.1473196 1.1854921 1.2008448 1.2087829 1.2674167 1.2741181 1.3083493 1.3167515 1.3551702 1.5691266 1.6132336 1.6490987 1.7282155 1.7539214 1.7557055 1.8865394 1.8908656 1.9300752 1.9409248 1.9710672 1.9999224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1585.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 485.741 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.33333 0.33333 0.19048 316 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205898 -3.4191831 -3.4154743 -3.4140879 -3.4119569 -3.4116523 -2.0530236 -2.0436109 -2.0435646 -2.0435106 -2.0434277 -2.0428742 -2.0427970 -2.0426584 -2.0424435 -2.0421779 -2.0417899 -0.7444993 -0.7426387 -0.7293755 -0.2840666 -0.2386660 0.1530681 0.1788618 0.2544187 0.2936436 0.3026863 0.3311940 0.3497444 0.3803200 0.3860333 0.4059500 0.4257027 0.4407552 0.4957421 0.5341619 0.5593797 0.5792936 0.7984858 0.8104608 0.8455376 0.8688941 0.9216075 0.9701236 1.1101320 1.1603931 1.2135192 1.2387680 1.2402666 1.2693443 1.2853307 1.2990428 1.3623511 1.3683130 1.5468279 1.6494675 1.6781582 1.7145842 1.7188434 1.8246406 1.8706136 1.9053340 1.9146483 1.9427944 1.9617640 1.9739121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8986.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.460 109.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 479.264 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 3.2 K= 0.38095 0.38095 0.19048 317 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206713 -3.4199189 -3.4147653 -3.4140265 -3.4118817 -3.4117210 -2.0528013 -2.0436659 -2.0436070 -2.0434967 -2.0434432 -2.0428347 -2.0427983 -2.0426462 -2.0424238 -2.0421833 -2.0416788 -0.7458150 -0.7446411 -0.7285738 -0.2720356 -0.2360723 0.1486017 0.1603147 0.2674268 0.2979222 0.2991051 0.3465918 0.3513294 0.3707317 0.3769930 0.3988105 0.4260175 0.4423231 0.4790505 0.5338166 0.5342456 0.5523025 0.7883184 0.8146333 0.8671182 0.8724349 0.9452586 0.9860205 1.0969057 1.1415808 1.1787874 1.2353438 1.2543674 1.3032931 1.3364592 1.3411331 1.4102714 1.4507183 1.5379754 1.6718024 1.6959384 1.7041838 1.7258039 1.7852331 1.8573320 1.8645548 1.8774383 1.9115048 1.9492942 1.9772804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1739.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 457.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 221.586 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 2.2 K= 0.42857 0.42857 0.19048 318 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207289 -3.4204498 -3.4142540 -3.4139820 -3.4118286 -3.4117694 -2.0526362 -2.0437011 -2.0436606 -2.0435006 -2.0434355 -2.0427772 -2.0427522 -2.0426487 -2.0423995 -2.0421950 -2.0416312 -0.7466120 -0.7460766 -0.7280295 -0.2639998 -0.2336464 0.1476014 0.1480938 0.2748915 0.2948124 0.3008605 0.3506489 0.3612822 0.3639558 0.3697171 0.4025047 0.4303274 0.4435659 0.4635431 0.4938089 0.5334977 0.5412365 0.7828791 0.8345243 0.8716810 0.8982414 0.9766095 0.9926100 1.0629892 1.1052988 1.1204271 1.2478692 1.2646499 1.3478008 1.3852411 1.4030488 1.4609639 1.5414601 1.5417349 1.6441943 1.6919425 1.6929811 1.7369498 1.7549639 1.8088365 1.8247623 1.8574486 1.8969434 1.9438752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 336.174 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.899 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.47619 0.47619 0.19048 319 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207602 -3.4207287 -3.4139894 -3.4139572 -3.4118018 -3.4117935 -2.0525490 -2.0437005 -2.0436878 -2.0435011 -2.0434255 -2.0427602 -2.0427372 -2.0426485 -2.0423950 -2.0422246 -2.0415959 -0.7469807 -0.7468256 -0.7277562 -0.2601199 -0.2321056 0.1411420 0.1490746 0.2775315 0.2924770 0.3023200 0.3506924 0.3604480 0.3633539 0.3676869 0.4231397 0.4384191 0.4442566 0.4497917 0.4563405 0.5333104 0.5350459 0.7805914 0.8596537 0.8707220 0.9170785 0.9993468 1.0089112 1.0327473 1.0685739 1.0796558 1.2572313 1.2706671 1.3738723 1.4107555 1.4658641 1.5057285 1.5516572 1.6153822 1.6264366 1.6298219 1.6727313 1.7098761 1.7601464 1.7908750 1.7950659 1.8730010 1.9065243 1.9507474 1.9936339 1.9943477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1066.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 244.740 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 1.00000 0.19048 320 MATRIX SIZE 652 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200752 -3.4200752 -3.4144832 -3.4144832 -3.4124374 -3.4112190 -2.0542882 -2.0435317 -2.0435317 -2.0434553 -2.0434553 -2.0430583 -2.0428890 -2.0426698 -2.0424867 -2.0420716 -2.0420402 -0.7357725 -0.7295102 -0.7295102 -0.3679405 -0.2453917 0.1356294 0.2482139 0.2661807 0.2661807 0.3116139 0.3431620 0.3431620 0.4198602 0.4212557 0.4640434 0.4848073 0.4848073 0.5094689 0.6223180 0.6828902 0.6828902 0.6923069 0.7427291 0.8468236 0.8860680 0.9067523 0.9356477 0.9506554 0.9506554 1.1234378 1.1694996 1.1694996 1.2374314 1.2981206 1.2981206 1.4015434 1.4331405 1.4331405 1.4368905 1.4889230 1.5407863 1.5674036 1.7823463 1.8934547 1.8934547 1.9131090 1.9261571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.660 166.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 358.793 Mflops Seclr4(Backtransform (CPU)) : 0.230 29.572 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.9 K= 0.23810 0.19048 0.23810 321 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203066 -3.4176850 -3.4169087 -3.4143133 -3.4121838 -3.4114466 -2.0536625 -2.0435545 -2.0434868 -2.0434697 -2.0433730 -2.0430185 -2.0428973 -2.0426950 -2.0424562 -2.0421462 -2.0420627 -0.7398804 -0.7353505 -0.7322059 -0.3227675 -0.2448170 0.1751447 0.2187329 0.2451418 0.2787597 0.2802565 0.3313783 0.3364624 0.4079270 0.4133562 0.4370815 0.4383093 0.4402154 0.5347330 0.5394560 0.5809092 0.6565849 0.7955626 0.8204269 0.8542838 0.9018579 0.9240053 0.9379629 1.0230018 1.0787903 1.0923264 1.1323906 1.1824687 1.2121818 1.2370018 1.3222315 1.3778303 1.4167588 1.5625858 1.6014952 1.6638297 1.6705833 1.7118343 1.7680161 1.7884899 1.8158263 1.8459597 1.9431195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1277.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 347.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.28571 0.23810 0.23810 322 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204087 -3.4178403 -3.4167753 -3.4142334 -3.4120887 -3.4115325 -2.0534102 -2.0435673 -2.0434848 -2.0434777 -2.0433777 -2.0429411 -2.0428307 -2.0426703 -2.0424330 -2.0421522 -2.0419639 -0.7425104 -0.7379105 -0.7309903 -0.3062971 -0.2432096 0.1684467 0.2149565 0.2306348 0.2849084 0.2918386 0.3266158 0.3434007 0.3963008 0.4024598 0.4255572 0.4313251 0.4389299 0.5218043 0.5352285 0.5718496 0.6300068 0.7994293 0.8346854 0.8394286 0.8794939 0.9184917 0.9387585 1.0529858 1.1239914 1.1491757 1.1678232 1.2197086 1.2395357 1.2721452 1.3162491 1.3316333 1.3745580 1.5788793 1.6099184 1.6419452 1.7018734 1.7438406 1.7713378 1.8326999 1.8687330 1.9113432 1.9356842 1.9827394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1511.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 412.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 692.842 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.28571 0.23810 323 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205088 -3.4187544 -3.4158887 -3.4141575 -3.4119962 -3.4116182 -2.0531538 -2.0436101 -2.0435349 -2.0434997 -2.0434366 -2.0428876 -2.0428090 -2.0426677 -2.0424506 -2.0421734 -2.0418577 -0.7446180 -0.7404463 -0.7298850 -0.2904592 -0.2411249 0.1582733 0.1903100 0.2465639 0.2902919 0.3013017 0.3261789 0.3487746 0.3843033 0.3911100 0.4138709 0.4266411 0.4399486 0.5043089 0.5346092 0.5651151 0.5952920 0.8025040 0.8192034 0.8451353 0.8596738 0.9244261 0.9605177 1.0869156 1.1538200 1.1985542 1.2069599 1.2407240 1.2658217 1.2844929 1.3031891 1.3437574 1.3591785 1.5592580 1.6313923 1.6633448 1.7220794 1.7276517 1.7808345 1.8786021 1.9137031 1.9278503 1.9523046 1.9571032 1.9940649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1490.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 334.375 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.441 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.38095 0.33333 0.23810 324 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205976 -3.4195689 -3.4151014 -3.4140895 -3.4119139 -3.4116921 -2.0529143 -2.0436420 -2.0435894 -2.0434957 -2.0434281 -2.0428519 -2.0427999 -2.0426596 -2.0424342 -2.0421805 -2.0417367 -0.7460969 -0.7427487 -0.7289719 -0.2769259 -0.2386364 0.1513494 0.1695797 0.2616475 0.2948173 0.3009526 0.3376669 0.3512931 0.3739620 0.3812905 0.4043042 0.4253509 0.4414991 0.4872187 0.5324479 0.5512675 0.5620713 0.7984999 0.8121751 0.8504630 0.8694521 0.9383733 0.9813850 1.0972790 1.1503061 1.1958291 1.2264870 1.2644726 1.2684528 1.2979610 1.3355749 1.3913380 1.4161444 1.5462689 1.6648922 1.6817907 1.7047722 1.7209404 1.8088736 1.8361638 1.8838933 1.9066747 1.9408624 1.9488337 1.9808163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1483.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 144.178 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.7 K= 0.42857 0.38095 0.23810 325 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206680 -3.4202102 -3.4144852 -3.4140348 -3.4118503 -3.4117511 -2.0527204 -2.0436761 -2.0436472 -2.0434925 -2.0434468 -2.0427905 -2.0427859 -2.0426548 -2.0424057 -2.0421952 -2.0416618 -0.7469442 -0.7446524 -0.7283018 -0.2670723 -0.2359392 0.1487606 0.1542177 0.2719002 0.2960159 0.2991203 0.3504839 0.3543580 0.3661915 0.3733563 0.4012227 0.4279806 0.4429311 0.4711036 0.5103170 0.5363389 0.5471405 0.7905583 0.8236030 0.8708563 0.8788624 0.9612248 0.9941948 1.0739959 1.1190895 1.1515055 1.2418879 1.2661222 1.3126309 1.3438793 1.3922711 1.4338001 1.5028376 1.5478342 1.6520549 1.6918940 1.7242666 1.7295672 1.7436039 1.8152282 1.8467094 1.8831227 1.9148519 1.9354741 1.9946839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1723.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 472.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.519 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.42857 0.23810 326 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207128 -3.4206191 -3.4140915 -3.4140011 -3.4118090 -3.4117875 -2.0525924 -2.0437135 -2.0436598 -2.0434924 -2.0434250 -2.0427563 -2.0427439 -2.0426379 -2.0423856 -2.0422072 -2.0416112 -0.7472017 -0.7460506 -0.7278952 -0.2614326 -0.2336328 0.1447884 0.1490024 0.2765020 0.2935856 0.3008441 0.3505200 0.3606487 0.3636515 0.3681036 0.4120466 0.4343759 0.4438653 0.4563743 0.4743321 0.5348921 0.5376548 0.7870401 0.8466361 0.8721931 0.9029204 0.9874845 0.9963687 1.0544672 1.0770587 1.1053067 1.2559691 1.2719570 1.3525297 1.3839952 1.4439584 1.4768898 1.5590125 1.5919880 1.6236241 1.6589923 1.6960305 1.7165669 1.7760734 1.7804501 1.8029463 1.8640079 1.9172118 1.9345133 1.9934080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1527.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 364.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 681.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.2 K= 0.52381 0.47619 0.23810 327 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207602 -3.4207279 -3.4139894 -3.4139585 -3.4118001 -3.4117953 -2.0525500 -2.0437117 -2.0436895 -2.0434887 -2.0434264 -2.0427587 -2.0427373 -2.0426502 -2.0423980 -2.0422231 -2.0416128 -0.7469232 -0.7468818 -0.7277599 -0.2596581 -0.2326956 0.1416205 0.1495067 0.2775153 0.2927177 0.3015176 0.3505650 0.3592518 0.3630416 0.3680186 0.4331998 0.4370618 0.4442373 0.4469636 0.4494368 0.5342146 0.5346594 0.7859686 0.8640406 0.8720301 0.9054247 1.0030489 1.0083155 1.0340240 1.0614692 1.0821075 1.2611688 1.2748432 1.3676225 1.3985778 1.4735209 1.4994129 1.5731278 1.6060520 1.6249902 1.6388771 1.6880211 1.7133502 1.7410877 1.7751405 1.8030059 1.8767247 1.9174990 1.9457252 1.9764448 1.9824727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1438.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 371.918 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.922 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.95238 0.23810 328 MATRIX SIZE 649 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200444 -3.4200412 -3.4145164 -3.4145139 -3.4124295 -3.4112251 -2.0542710 -2.0435157 -2.0435084 -2.0434483 -2.0434468 -2.0430460 -2.0429425 -2.0427006 -2.0424796 -2.0421383 -2.0420226 -0.7357287 -0.7300767 -0.7294597 -0.3656059 -0.2470478 0.1392187 0.2480204 0.2645215 0.2660755 0.3125381 0.3402051 0.3425656 0.4204569 0.4213936 0.4632015 0.4817452 0.4819567 0.5133669 0.6169787 0.6695022 0.6810959 0.6970101 0.7543253 0.8432163 0.8930751 0.9153200 0.9333161 0.9546281 0.9569648 1.1152216 1.1521135 1.1537580 1.2389743 1.3019607 1.3052513 1.3893730 1.4303005 1.4537131 1.4558727 1.5119248 1.5567235 1.5821318 1.7586080 1.8567976 1.8661746 1.9110765 1.9501994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 339.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.28571 0.19048 0.28571 329 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202542 -3.4173619 -3.4172427 -3.4143759 -3.4121265 -3.4114996 -2.0535414 -2.0435824 -2.0434939 -2.0434763 -2.0433550 -2.0429787 -2.0428753 -2.0426849 -2.0424296 -2.0421367 -2.0420187 -0.7430513 -0.7349520 -0.7315822 -0.3125176 -0.2460215 0.1746871 0.2161429 0.2354049 0.2807859 0.2873216 0.3264938 0.3419762 0.3989656 0.4095499 0.4330935 0.4332561 0.4389464 0.5284706 0.5387265 0.5831731 0.6371277 0.7890765 0.8347902 0.8448619 0.9035513 0.9145473 0.9484596 1.0132176 1.0907564 1.1253475 1.1464272 1.2056399 1.2294275 1.2717191 1.3230760 1.3553830 1.3851460 1.5673892 1.6100167 1.6610804 1.6679394 1.7479756 1.7818048 1.7954246 1.8460359 1.8691209 1.9318319 1.9993118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1497.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 167.185 Mflops Seclr4(Backtransform (CPU)) : 0.600 11.476 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.23810 0.28571 330 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203559 -3.4182942 -3.4163336 -3.4142963 -3.4120313 -3.4115866 -2.0532927 -2.0436033 -2.0435090 -2.0434910 -2.0433886 -2.0429115 -2.0428218 -2.0426744 -2.0424326 -2.0421357 -2.0419212 -0.7453069 -0.7374923 -0.7304402 -0.2964923 -0.2444160 0.1645785 0.2006151 0.2403427 0.2861954 0.2980097 0.3234934 0.3483436 0.3868168 0.3981916 0.4224654 0.4274963 0.4390056 0.5127915 0.5370553 0.5729063 0.6081327 0.7939510 0.8308999 0.8479181 0.8685729 0.9321052 0.9519372 1.0446791 1.1374620 1.1624437 1.1774591 1.2450403 1.2497213 1.2969825 1.3175946 1.3383820 1.3640099 1.5636470 1.6198314 1.6558423 1.7003438 1.7481838 1.7739725 1.8684854 1.8715708 1.9154174 1.9231964 1.9838178 1.9951978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2236.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1032.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 100.219 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 3.9 K= 0.38095 0.28571 0.28571 331 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204510 -3.4191681 -3.4154870 -3.4142232 -3.4119431 -3.4116670 -2.0530494 -2.0436410 -2.0435542 -2.0434908 -2.0434042 -2.0428539 -2.0428059 -2.0426659 -2.0424232 -2.0421636 -2.0418158 -0.7468566 -0.7400377 -0.7294533 -0.2819628 -0.2423888 0.1558693 0.1796331 0.2555376 0.2907829 0.3016605 0.3296841 0.3519504 0.3758287 0.3875257 0.4121947 0.4251258 0.4403581 0.4960089 0.5334434 0.5622795 0.5762372 0.8031829 0.8161235 0.8430008 0.8657850 0.9431435 0.9740538 1.0727230 1.1612264 1.1862123 1.1993720 1.2284662 1.2660839 1.3117774 1.3311767 1.3828209 1.3962476 1.5483186 1.6337844 1.6806205 1.7043529 1.7322591 1.8017584 1.8113309 1.8968552 1.9167845 1.9405870 1.9709783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.2 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1017.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 199.329 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.071 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.42857 0.33333 0.28571 332 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205303 -3.4199044 -3.4147767 -3.4141618 -3.4118706 -3.4117342 -2.0528366 -2.0436682 -2.0436214 -2.0434840 -2.0434365 -2.0428045 -2.0427904 -2.0426532 -2.0424017 -2.0421564 -2.0417081 -0.7476557 -0.7424022 -0.7286852 -0.2705946 -0.2398706 0.1513470 0.1626821 0.2678837 0.2935152 0.2995164 0.3439266 0.3523897 0.3675325 0.3785146 0.4054204 0.4268047 0.4418667 0.4795946 0.5201982 0.5456774 0.5560626 0.8009507 0.8150497 0.8556638 0.8757253 0.9542755 0.9944827 1.0723509 1.1366166 1.1661769 1.2203035 1.2595979 1.2771079 1.3232321 1.3793394 1.4238387 1.4745296 1.5469813 1.6512756 1.6753595 1.7120123 1.7372935 1.7467200 1.8113839 1.8580697 1.9094095 1.9485695 1.9556293 1.9877393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 826.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 216.449 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.0 K= 0.47619 0.38095 0.28571 333 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205890 -3.4204350 -3.4142665 -3.4141175 -3.4118168 -3.4117826 -2.0526783 -2.0436910 -2.0436450 -2.0434844 -2.0434357 -2.0427826 -2.0427808 -2.0426444 -2.0424016 -2.0422070 -2.0416643 -0.7477415 -0.7444450 -0.7281651 -0.2634356 -0.2370960 0.1503289 0.1511531 0.2744748 0.2936233 0.2990827 0.3506351 0.3565961 0.3631951 0.3713776 0.4071805 0.4320540 0.4430096 0.4644471 0.4914332 0.5393440 0.5433408 0.7955157 0.8314319 0.8715475 0.8899026 0.9705243 0.9967885 1.0612862 1.0960574 1.1314697 1.2400715 1.2754717 1.3185738 1.3496830 1.4314008 1.4513763 1.5496258 1.5701091 1.6296112 1.6821592 1.6976245 1.7138499 1.7608129 1.7862167 1.8253923 1.8868966 1.9288870 1.9359115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.640 159.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 172.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.080 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 3.7 K= 0.52381 0.42857 0.28571 334 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207129 -3.4206192 -3.4140947 -3.4140007 -3.4118082 -3.4117887 -2.0525947 -2.0437132 -2.0436710 -2.0434824 -2.0434322 -2.0427585 -2.0427396 -2.0426442 -2.0423880 -2.0422282 -2.0416397 -0.7471889 -0.7460607 -0.7279050 -0.2602477 -0.2351273 0.1450723 0.1510736 0.2762900 0.2932156 0.2997207 0.3502606 0.3572136 0.3642153 0.3682494 0.4213578 0.4361544 0.4435833 0.4528608 0.4649320 0.5350824 0.5386175 0.7933349 0.8552285 0.8750994 0.8963480 0.9828883 1.0005269 1.0533252 1.0653632 1.1025740 1.2499480 1.2841059 1.3504972 1.3773479 1.4593058 1.4677885 1.5805393 1.5978332 1.6325881 1.6512403 1.7068705 1.7135127 1.7531859 1.7707897 1.8065707 1.8589922 1.9287604 1.9422265 1.9813828 1.9897321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1360.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 270.744 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.90476 0.28571 335 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199559 -3.4199463 -3.4146153 -3.4146050 -3.4124080 -3.4112442 -2.0542212 -2.0435182 -2.0434871 -2.0434389 -2.0434346 -2.0430800 -2.0429429 -2.0426997 -2.0424875 -2.0421273 -2.0420607 -0.7354805 -0.7317101 -0.7293109 -0.3606512 -0.2488674 0.1458778 0.2471032 0.2614566 0.2661697 0.3152204 0.3313597 0.3406175 0.4191477 0.4238657 0.4606867 0.4740636 0.4746462 0.5221433 0.6001740 0.6627798 0.6763374 0.7007006 0.7788900 0.8353869 0.9074657 0.9258791 0.9277073 0.9624241 0.9739674 1.1008112 1.1355974 1.1378304 1.2324938 1.2889553 1.3000081 1.3893543 1.4316770 1.4845551 1.4914362 1.5491636 1.5890584 1.6175880 1.7159195 1.8257624 1.8288376 1.8915983 1.9794230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 352.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.95238 0.28571 336 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200891 -3.4199365 -3.4146216 -3.4144721 -3.4124221 -3.4112315 -2.0542536 -2.0435166 -2.0434963 -2.0434463 -2.0434354 -2.0430809 -2.0429560 -2.0427044 -2.0424930 -2.0421136 -2.0420567 -0.7356953 -0.7301388 -0.7299062 -0.3630905 -0.2489491 0.1430832 0.2473600 0.2628003 0.2665687 0.3133776 0.3364250 0.3427074 0.4202582 0.4225199 0.4623874 0.4773391 0.4817772 0.5157834 0.6149974 0.6511361 0.6892423 0.6956916 0.7629891 0.8412502 0.9002880 0.9215729 0.9335128 0.9486683 0.9701903 1.1072017 1.1258394 1.1546199 1.2402301 1.2925700 1.3277826 1.3815750 1.4384325 1.4491180 1.4852924 1.5264755 1.5741605 1.5979797 1.7377896 1.8314527 1.8411263 1.9132914 1.9562071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1360.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 453.496 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.33333 0.19048 0.33333 337 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201345 -3.4178141 -3.4168016 -3.4145036 -3.4120623 -3.4115595 -2.0534298 -2.0436054 -2.0434955 -2.0434921 -2.0433457 -2.0429378 -2.0428496 -2.0426794 -2.0424279 -2.0421422 -2.0419856 -0.7460430 -0.7344994 -0.7309933 -0.3017833 -0.2480246 0.1711599 0.2047221 0.2400313 0.2822672 0.2944790 0.3214700 0.3483952 0.3897118 0.4055547 0.4279039 0.4300516 0.4376056 0.5208086 0.5427091 0.5845506 0.6170010 0.7814202 0.8392437 0.8470441 0.8981981 0.9169205 0.9649242 1.0022371 1.0998263 1.1313914 1.1656507 1.2361336 1.2475067 1.2947983 1.3319339 1.3445559 1.3682868 1.5561357 1.6219023 1.6512095 1.6736679 1.7749517 1.7856105 1.8214814 1.8461168 1.8863868 1.9178885 1.9973854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1653.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 420.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.38095 0.23810 0.33333 338 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202331 -3.4187264 -3.4159128 -3.4144258 -3.4119700 -3.4116434 -2.0531936 -2.0436163 -2.0435188 -2.0434782 -2.0433590 -2.0428723 -2.0428111 -2.0426599 -2.0424080 -2.0421369 -2.0418838 -0.7477055 -0.7370579 -0.7299754 -0.2868235 -0.2467127 0.1614110 0.1879253 0.2508976 0.2868632 0.3009601 0.3233520 0.3532192 0.3779833 0.3947584 0.4201997 0.4246603 0.4385494 0.5056795 0.5378726 0.5723705 0.5890625 0.7902292 0.8312151 0.8484508 0.8659746 0.9521608 0.9672074 1.0342623 1.1442105 1.1553456 1.1816390 1.2239312 1.2591655 1.3114331 1.3474638 1.3802909 1.3838802 1.5486831 1.6130155 1.6672107 1.6990486 1.7531028 1.7864908 1.8065888 1.8831869 1.9030139 1.9312589 1.9698540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1208.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 281.320 Mflops Seclr4(Backtransform (CPU)) : 1.440 4.666 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.9 K= 0.42857 0.28571 0.33333 339 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203218 -3.4195397 -3.4151257 -3.4143565 -3.4118886 -3.4117197 -2.0529752 -2.0436637 -2.0435710 -2.0434884 -2.0434098 -2.0428204 -2.0428098 -2.0426569 -2.0423963 -2.0421355 -2.0417803 -0.7485145 -0.7396806 -0.7291454 -0.2743343 -0.2448148 0.1553727 0.1711933 0.2636218 0.2897619 0.3002937 0.3346471 0.3542479 0.3687921 0.3850017 0.4119624 0.4257418 0.4400799 0.4893495 0.5270666 0.5572984 0.5675072 0.8035673 0.8157465 0.8441445 0.8737158 0.9603531 0.9906288 1.0567220 1.1527258 1.1606838 1.1884641 1.2225930 1.2608912 1.3434692 1.3616789 1.4241520 1.4520525 1.5433153 1.6215744 1.6858479 1.6935548 1.7382055 1.7453228 1.7983779 1.8715661 1.9209559 1.9442557 1.9785025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8820.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1890.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 597.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.33333 0.33333 340 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203908 -3.4201806 -3.4145089 -3.4143031 -3.4118245 -3.4117784 -2.0527965 -2.0436838 -2.0436230 -2.0434722 -2.0434338 -2.0427980 -2.0427922 -2.0426381 -2.0423846 -2.0421549 -2.0417093 -0.7484927 -0.7421926 -0.7285413 -0.2659414 -0.2420177 0.1533863 0.1584269 0.2718145 0.2909837 0.2989511 0.3471887 0.3528124 0.3635425 0.3767521 0.4084144 0.4304253 0.4414479 0.4740874 0.5056350 0.5460250 0.5532846 0.8047889 0.8180050 0.8580181 0.8867339 0.9657097 0.9991296 1.0582806 1.1197172 1.1431436 1.2138394 1.2537532 1.2853701 1.3469903 1.4037457 1.4514501 1.5270742 1.5578318 1.6351166 1.6657866 1.6891165 1.7122787 1.7454874 1.8003930 1.8360438 1.9204853 1.9488831 1.9648234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 162.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 97.090 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.080 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 5.3 K= 0.52381 0.38095 0.33333 341 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205889 -3.4204346 -3.4142686 -3.4141152 -3.4118158 -3.4117833 -2.0526788 -2.0436845 -2.0436523 -2.0434648 -2.0434380 -2.0427831 -2.0427744 -2.0426461 -2.0423934 -2.0421936 -2.0416732 -0.7477338 -0.7444474 -0.7281786 -0.2618369 -0.2390636 0.1505159 0.1538837 0.2741378 0.2925467 0.2983350 0.3501974 0.3536699 0.3642815 0.3706297 0.4135223 0.4342647 0.4426076 0.4621326 0.4830437 0.5381551 0.5454784 0.8011771 0.8383562 0.8713431 0.8928029 0.9718411 0.9937411 1.0572566 1.0873628 1.1233811 1.2292159 1.2841619 1.3247042 1.3539853 1.4313425 1.4557143 1.5547419 1.5952330 1.6375095 1.6688171 1.6942267 1.7146154 1.7526947 1.7811519 1.8173475 1.8709993 1.9453347 1.9511544 1.9878800 1.9945636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1076.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1723.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 425.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 689.807 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.0 K= 0.57143 0.42857 0.33333 342 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207291 -3.4204499 -3.4142554 -3.4139821 -3.4118289 -3.4117688 -2.0526386 -2.0436949 -2.0436652 -2.0434560 -2.0434432 -2.0427583 -2.0427366 -2.0426386 -2.0423882 -2.0422012 -2.0416669 -0.7465230 -0.7461547 -0.7280579 -0.2607144 -0.2377796 0.1478955 0.1543912 0.2741881 0.2934008 0.2981067 0.3498092 0.3536965 0.3657936 0.3684601 0.4249039 0.4279573 0.4435872 0.4597266 0.4713010 0.5342100 0.5438806 0.8001087 0.8573869 0.8748365 0.8837956 0.9748580 0.9996707 1.0486088 1.0749394 1.1157189 1.2334815 1.2982469 1.3410194 1.3664516 1.4348522 1.4491988 1.5563340 1.6156009 1.6299587 1.6829000 1.7254186 1.7315574 1.7408452 1.7504940 1.8219278 1.8349645 1.9428272 1.9526378 1.9693334 1.9791438 1.9973965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1630.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 486.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.85714 0.33333 343 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198122 -3.4197910 -3.4147761 -3.4147549 -3.4123727 -3.4112761 -2.0541441 -2.0435241 -2.0434768 -2.0434342 -2.0434307 -2.0430822 -2.0429468 -2.0427044 -2.0424795 -2.0421316 -2.0421148 -0.7350644 -0.7342204 -0.7290783 -0.3533574 -0.2507125 0.1549404 0.2417081 0.2610793 0.2666593 0.3176688 0.3195053 0.3373018 0.4167086 0.4271790 0.4565591 0.4645369 0.4661456 0.5329746 0.5798099 0.6605375 0.6700128 0.7052392 0.8078061 0.8250034 0.9035549 0.9215351 0.9548145 0.9652083 0.9988483 1.0916839 1.1249540 1.1310228 1.2187948 1.2658324 1.2933169 1.4005920 1.4416651 1.5118291 1.5349137 1.5864948 1.6185627 1.6580492 1.6821185 1.7938730 1.8013091 1.8687939 1.9951054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1144.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1615.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 290.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.90476 0.33333 344 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200729 -3.4197716 -3.4147894 -3.4144920 -3.4124011 -3.4112504 -2.0542036 -2.0435187 -2.0434851 -2.0434438 -2.0434328 -2.0430946 -2.0429352 -2.0427006 -2.0424949 -2.0421122 -2.0420924 -0.7354545 -0.7316735 -0.7298394 -0.3580294 -0.2508819 0.1498247 0.2453455 0.2608952 0.2670308 0.3158658 0.3272379 0.3409985 0.4192412 0.4248506 0.4599584 0.4700030 0.4757673 0.5224350 0.6019352 0.6410779 0.6819739 0.7055167 0.7828492 0.8360298 0.9136931 0.9247288 0.9324700 0.9541090 0.9859545 1.0950032 1.1105739 1.1506717 1.2310315 1.2767105 1.3344536 1.3806495 1.4434332 1.4689033 1.5184285 1.5585005 1.6061108 1.6263295 1.7060645 1.7988296 1.8182329 1.8944227 1.9739185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1277.791 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1578.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 203.285 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 0.38095 0.19048 0.38095 345 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199504 -3.4182550 -3.4163714 -3.4146930 -3.4119932 -3.4116250 -2.0533358 -2.0436127 -2.0434994 -2.0434889 -2.0433226 -2.0429015 -2.0428445 -2.0426605 -2.0424184 -2.0421465 -2.0419540 -0.7485397 -0.7341014 -0.7304938 -0.2911917 -0.2510448 0.1671021 0.1916648 0.2501334 0.2838418 0.2993122 0.3182356 0.3548569 0.3813196 0.4020632 0.4233016 0.4270906 0.4358360 0.5163774 0.5459800 0.5844010 0.5986507 0.7753095 0.8411979 0.8516488 0.8847896 0.9358957 0.9695457 1.0092892 1.0995816 1.1275132 1.1807517 1.2288984 1.2590583 1.3006398 1.3486473 1.3680242 1.3958109 1.5398406 1.6165741 1.6487392 1.6843297 1.7777089 1.7790452 1.7987722 1.8516242 1.8858838 1.9382454 1.9672448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1139.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 602.630 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.42857 0.23810 0.38095 346 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200446 -3.4191259 -3.4155233 -3.4146171 -3.4119046 -3.4117066 -2.0531235 -2.0436497 -2.0435319 -2.0434810 -2.0433616 -2.0428364 -2.0428112 -2.0426517 -2.0423972 -2.0421379 -2.0418467 -0.7494321 -0.7367283 -0.7296416 -0.2780481 -0.2501023 0.1600448 0.1777521 0.2605061 0.2869115 0.3002488 0.3261836 0.3570955 0.3708943 0.3922568 0.4182912 0.4242819 0.4372790 0.5009208 0.5359272 0.5692714 0.5779183 0.7883248 0.8327220 0.8451449 0.8694149 0.9673102 0.9857710 1.0332261 1.1249475 1.1503575 1.1806453 1.2029024 1.2537213 1.3265367 1.3828370 1.4192268 1.4339009 1.5441390 1.5978438 1.6707750 1.7002784 1.7231552 1.7498654 1.7887366 1.8681165 1.9175823 1.9420459 1.9880673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1298.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 99.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 3.8 K= 0.47619 0.28571 0.38095 347 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201236 -3.4198606 -3.4148124 -3.4145543 -3.4118316 -3.4117745 -2.0529362 -2.0436743 -2.0435746 -2.0434725 -2.0434038 -2.0428059 -2.0428022 -2.0426365 -2.0423840 -2.0421284 -2.0417587 -0.7493831 -0.7394841 -0.7289896 -0.2687220 -0.2477938 0.1572959 0.1653731 0.2690351 0.2878794 0.2992042 0.3377793 0.3553555 0.3645237 0.3834588 0.4127198 0.4285506 0.4389663 0.4854551 0.5182505 0.5549048 0.5649786 0.8033384 0.8171438 0.8461968 0.8818580 0.9726392 0.9999963 1.0508557 1.1300197 1.1431469 1.1810204 1.2263400 1.2552716 1.3683641 1.3821351 1.4488592 1.5036981 1.5519353 1.6142925 1.6679946 1.6762711 1.7017824 1.7307410 1.8047076 1.8483272 1.9448089 1.9502230 1.9817283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1230.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 430.791 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.52381 0.33333 0.38095 348 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203908 -3.4201799 -3.4145093 -3.4143012 -3.4118233 -3.4117783 -2.0527962 -2.0436632 -2.0436090 -2.0434513 -2.0434222 -2.0428025 -2.0427884 -2.0426398 -2.0423857 -2.0421588 -2.0417255 -0.7484863 -0.7421935 -0.7285554 -0.2642779 -0.2440015 0.1566707 0.1576844 0.2715609 0.2898862 0.2984933 0.3455865 0.3528878 0.3634919 0.3760562 0.4121208 0.4322086 0.4410088 0.4732410 0.4996438 0.5441088 0.5551203 0.8085864 0.8212960 0.8586138 0.8904773 0.9744125 0.9925245 1.0538207 1.1129157 1.1340006 1.2054529 1.2503257 1.2934240 1.3641397 1.4016569 1.4553041 1.5290989 1.5802539 1.6388420 1.6584699 1.6811986 1.7096693 1.7403013 1.8002762 1.8252119 1.9069079 1.9461625 1.9782553 1.9948931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1236.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 346.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.266 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.57143 0.38095 0.38095 349 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206684 -3.4202098 -3.4144848 -3.4140352 -3.4118489 -3.4117508 -2.0527217 -2.0436804 -2.0436411 -2.0434398 -2.0434386 -2.0427921 -2.0427744 -2.0426456 -2.0423807 -2.0421674 -2.0416937 -0.7469146 -0.7446672 -0.7283408 -0.2629268 -0.2411005 0.1522787 0.1588593 0.2707270 0.2927900 0.2973756 0.3469554 0.3520281 0.3667175 0.3705985 0.4181016 0.4287407 0.4428646 0.4680013 0.4879361 0.5355326 0.5510347 0.8065298 0.8443946 0.8682175 0.8784769 0.9772137 0.9911073 1.0503799 1.0902701 1.1340575 1.2134305 1.2919222 1.3254286 1.3577432 1.4008412 1.4379316 1.5207299 1.6198468 1.6311303 1.7036958 1.7130445 1.7259192 1.7459376 1.7612836 1.8176650 1.8580044 1.9508602 1.9552467 1.9708907 1.9835054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 658 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 658 128 allocate hpanel 0.6 MB dimensions 658 128 allocate spanelus 0.6 MB dimensions 658 128 allocate slen 0.6 MB dimensions 658 128 allocate x2 0.6 MB dimensions 658 128 allocate legendre 8.4 MB dimensions 658 13 128 allocate al,bl (row) 0.2 MB dimensions 658 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 658 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4748.172 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1356.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 612.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.371 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80952 0.38095 350 MATRIX SIZE 658 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196142 -3.4195789 -3.4149964 -3.4149601 -3.4123258 -3.4113196 -2.0540470 -2.0435397 -2.0434980 -2.0434309 -2.0434081 -2.0430765 -2.0429480 -2.0427127 -2.0424726 -2.0421490 -2.0421302 -0.7374251 -0.7344408 -0.7287809 -0.3441221 -0.2525113 0.1653793 0.2312984 0.2639412 0.2677351 0.3017531 0.3252094 0.3327259 0.4131412 0.4301329 0.4508961 0.4564462 0.4569755 0.5447071 0.5620500 0.6549006 0.6636140 0.7155868 0.8142913 0.8365709 0.8829972 0.9161863 0.9557262 0.9940428 1.0275083 1.0953682 1.1303384 1.1325406 1.2002241 1.2387001 1.2978986 1.4083782 1.4587449 1.5261401 1.5763400 1.5888064 1.6208760 1.6783617 1.7194024 1.7660855 1.7907122 1.8703719 1.9985796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1366.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 428.799 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.85714 0.38095 351 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199951 -3.4195519 -3.4150134 -3.4145756 -3.4123660 -3.4112816 -2.0541259 -2.0435201 -2.0434655 -2.0434333 -2.0434243 -2.0430856 -2.0429315 -2.0427007 -2.0424672 -2.0421055 -2.0421031 -0.7350433 -0.7341622 -0.7296010 -0.3507147 -0.2527007 0.1587455 0.2392411 0.2617838 0.2676590 0.3135990 0.3199836 0.3375330 0.4167779 0.4280106 0.4559418 0.4616395 0.4672333 0.5317255 0.5824770 0.6402649 0.6725069 0.7136087 0.8077262 0.8279076 0.9019775 0.9217321 0.9577551 0.9641015 1.0007538 1.0908431 1.1117549 1.1468354 1.2117283 1.2665560 1.3265376 1.3853488 1.4540621 1.4957182 1.5506465 1.5952737 1.6174607 1.6544473 1.7016162 1.7686912 1.8065070 1.8668822 1.9864628 1.9999893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 435.913 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.375 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.90476 0.38095 352 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201336 -3.4195376 -3.4150247 -3.4144373 -3.4123797 -3.4112691 -2.0541528 -2.0435132 -2.0434559 -2.0434490 -2.0434377 -2.0430618 -2.0429378 -2.0427107 -2.0424440 -2.0421202 -2.0420785 -0.7352207 -0.7318813 -0.7310552 -0.3529820 -0.2527668 0.1564180 0.2415198 0.2609926 0.2683267 0.3176002 0.3179338 0.3399643 0.4194894 0.4257123 0.4577464 0.4636673 0.4722207 0.5245273 0.6002431 0.6210180 0.6764845 0.7183468 0.7935322 0.8381991 0.9113606 0.9343041 0.9426007 0.9467894 0.9970887 1.0883775 1.1031390 1.1598413 1.2113319 1.2685684 1.3631578 1.3746948 1.4623577 1.4673862 1.5300119 1.5853647 1.6277296 1.6349494 1.7093078 1.7714867 1.8052139 1.8942781 1.9554751 1.9981678 1.9993864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1265.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 432.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.42857 0.19048 0.42857 353 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197071 -3.4186728 -3.4159615 -3.4149385 -3.4119193 -3.4116963 -2.0532691 -2.0436456 -2.0435058 -2.0434961 -2.0433148 -2.0428769 -2.0428446 -2.0426598 -2.0424195 -2.0421290 -2.0419388 -0.7503255 -0.7338093 -0.7301312 -0.2814961 -0.2551369 0.1641960 0.1812626 0.2599226 0.2855537 0.2994980 0.3186206 0.3604493 0.3744918 0.3994998 0.4203333 0.4244381 0.4337150 0.5145921 0.5476529 0.5826990 0.5855015 0.7720036 0.8443492 0.8543261 0.8735157 0.9452079 0.9813799 1.0282734 1.0841281 1.1293244 1.1923110 1.1942543 1.2574110 1.3010788 1.3827067 1.4111189 1.4313970 1.5433528 1.5898928 1.6578466 1.6901784 1.7200812 1.7407910 1.7971586 1.8449691 1.9173495 1.9539832 1.9892994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1242.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 446.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.47619 0.23810 0.42857 354 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197932 -3.4194851 -3.4151720 -3.4148680 -3.4118387 -3.4117718 -2.0530868 -2.0436626 -2.0435379 -2.0434816 -2.0433716 -2.0428248 -2.0428114 -2.0426306 -2.0423997 -2.0421166 -2.0418322 -0.7503320 -0.7365525 -0.7294702 -0.2715416 -0.2538008 0.1610821 0.1708346 0.2669089 0.2864014 0.2987343 0.3285877 0.3594234 0.3664760 0.3908504 0.4172384 0.4258811 0.4355856 0.4988443 0.5320331 0.5657253 0.5748560 0.7871827 0.8334552 0.8442182 0.8731051 0.9701301 1.0049482 1.0415056 1.1037529 1.1404090 1.1638908 1.2151129 1.2391123 1.3401433 1.4096113 1.4316287 1.4866047 1.5544539 1.5933164 1.6560368 1.6727561 1.6989854 1.7156234 1.8017968 1.8466448 1.9416023 1.9587252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 343.219 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.52381 0.28571 0.42857 355 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201226 -3.4198608 -3.4148121 -3.4145539 -3.4118312 -3.4117742 -2.0529354 -2.0436521 -2.0435612 -2.0434571 -2.0433933 -2.0428094 -2.0427872 -2.0426263 -2.0423980 -2.0421273 -2.0417509 -0.7493782 -0.7394838 -0.7290018 -0.2673426 -0.2493823 0.1612513 0.1629313 0.2691024 0.2873007 0.2988516 0.3369890 0.3556662 0.3639137 0.3830454 0.4145104 0.4297496 0.4386218 0.4857135 0.5148661 0.5532040 0.5657800 0.8022433 0.8199373 0.8487458 0.8836138 0.9796647 0.9969345 1.0488668 1.1257435 1.1341677 1.1789313 1.2228290 1.2579355 1.3731662 1.3929881 1.4495148 1.5057317 1.5647835 1.6146748 1.6572784 1.6783465 1.6988862 1.7235066 1.8103944 1.8377693 1.9211804 1.9532050 1.9980478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 837.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 198.999 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 2.1 K= 0.57143 0.33333 0.42857 356 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205312 -3.4199039 -3.4147767 -3.4141609 -3.4118694 -3.4117341 -2.0528359 -2.0436744 -2.0436138 -2.0434544 -2.0434237 -2.0428070 -2.0427951 -2.0426383 -2.0424054 -2.0421521 -2.0417086 -0.7476374 -0.7424055 -0.7287278 -0.2666763 -0.2446790 0.1570932 0.1641120 0.2668468 0.2906636 0.2982027 0.3405217 0.3531095 0.3660594 0.3763454 0.4158648 0.4286130 0.4416572 0.4783287 0.5052682 0.5407814 0.5597560 0.8107989 0.8257120 0.8587805 0.8773186 0.9816455 0.9876823 1.0486663 1.1130211 1.1459921 1.1946662 1.2525880 1.2983679 1.3698719 1.3773092 1.4348647 1.4884432 1.5997367 1.6222898 1.6962520 1.7031745 1.7197085 1.7477205 1.7807139 1.8217791 1.8976805 1.9294501 1.9593153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 819.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 188.933 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.61905 0.38095 0.42857 357 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206720 -3.4199188 -3.4147645 -3.4140258 -3.4118827 -3.4117201 -2.0528008 -2.0436682 -2.0436262 -2.0434521 -2.0434311 -2.0428160 -2.0427929 -2.0426395 -2.0424055 -2.0421656 -2.0416854 -0.7457369 -0.7446963 -0.7286378 -0.2666984 -0.2428364 0.1553973 0.1652255 0.2654033 0.2929584 0.2971366 0.3409825 0.3523728 0.3697384 0.3716735 0.4193456 0.4250188 0.4423991 0.4764397 0.5035182 0.5342748 0.5578558 0.8106918 0.8480957 0.8530246 0.8663357 0.9816128 0.9859557 1.0556765 1.0957921 1.1522808 1.1972467 1.2902683 1.3142702 1.3612424 1.3627845 1.4163535 1.4800559 1.6228356 1.6384652 1.7065156 1.7150172 1.7330293 1.7487226 1.7664186 1.8258342 1.8659219 1.9375829 1.9495392 1.9829056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.0 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1873.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 851.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 249.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.76190 0.42857 358 MATRIX SIZE 655 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193656 -3.4193141 -3.4152671 -3.4152162 -3.4122660 -3.4113734 -2.0539390 -2.0435445 -2.0435013 -2.0434155 -2.0433576 -2.0430718 -2.0429283 -2.0426991 -2.0424802 -2.0421879 -2.0421269 -0.7409236 -0.7337529 -0.7284462 -0.3334381 -0.2542924 0.1756576 0.2177749 0.2668939 0.2695413 0.2885589 0.3269590 0.3323131 0.4089147 0.4308417 0.4439084 0.4473210 0.4513597 0.5498277 0.5563587 0.6444435 0.6586282 0.7299359 0.8056278 0.8557319 0.8646145 0.9122933 0.9349390 1.0308757 1.0510787 1.1087379 1.1517088 1.1539313 1.1807608 1.2113396 1.3169329 1.4020368 1.4780352 1.4920847 1.5915654 1.5927182 1.6391697 1.6887093 1.7284612 1.7775170 1.8313615 1.8985996 1.9888265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1199.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 367.859 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.80952 0.42857 359 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198584 -3.4192823 -3.4152884 -3.4147201 -3.4123188 -3.4113241 -2.0540281 -2.0435307 -2.0434682 -2.0434217 -2.0434015 -2.0430710 -2.0429331 -2.0427014 -2.0424693 -2.0421477 -2.0421061 -0.7373507 -0.7344150 -0.7292937 -0.3415492 -0.2543410 0.1687753 0.2291749 0.2650372 0.2688626 0.2979615 0.3255127 0.3326947 0.4128308 0.4304624 0.4504309 0.4539013 0.4590960 0.5421475 0.5651848 0.6397914 0.6623012 0.7234839 0.8189031 0.8322223 0.8773182 0.9170921 0.9568281 0.9958386 1.0234916 1.1005016 1.1274395 1.1498446 1.1880418 1.2598511 1.3189431 1.3889159 1.4683884 1.5060416 1.5757198 1.5851031 1.6424619 1.6674012 1.7389905 1.7646266 1.7837825 1.8761288 1.9778818 1.9886118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1242.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 418.942 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.85714 0.42857 360 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201308 -3.4192541 -3.4153114 -3.4144472 -3.4123461 -3.4112991 -2.0540736 -2.0435277 -2.0434520 -2.0434334 -2.0434198 -2.0430672 -2.0429209 -2.0426996 -2.0424533 -2.0421282 -2.0420932 -0.7348226 -0.7340347 -0.7310790 -0.3458012 -0.2543921 0.1649651 0.2348208 0.2633544 0.2695234 0.3041786 0.3215119 0.3367783 0.4177100 0.4271152 0.4540581 0.4565174 0.4656940 0.5297119 0.5855514 0.6173895 0.6667845 0.7284846 0.8080034 0.8391496 0.8936894 0.9300384 0.9586827 0.9690586 1.0023521 1.0858313 1.1183903 1.1648445 1.1856674 1.2697344 1.3704745 1.3712780 1.4728098 1.4800875 1.5500341 1.5824920 1.6468612 1.6656965 1.7216992 1.7502136 1.8120272 1.8713822 1.9421809 1.9745265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1185.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 429.493 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.47619 0.19048 0.47619 361 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194084 -3.4190602 -3.4155802 -3.4152367 -3.4118445 -3.4117696 -2.0532340 -2.0436366 -2.0435006 -2.0434936 -2.0433188 -2.0428600 -2.0428199 -2.0426313 -2.0424044 -2.0421172 -2.0419115 -0.7512545 -0.7336548 -0.7299404 -0.2741761 -0.2594721 0.1630070 0.1752919 0.2661451 0.2870580 0.2973132 0.3202927 0.3644746 0.3697757 0.3981264 0.4193771 0.4225927 0.4320528 0.5143211 0.5477011 0.5772320 0.5830384 0.7708351 0.8474533 0.8555886 0.8660736 0.9429689 1.0080576 1.0391822 1.0641515 1.1386716 1.1614835 1.2027997 1.2460900 1.3084399 1.4007284 1.4282820 1.4772381 1.5614156 1.5850493 1.6321765 1.6684588 1.6984196 1.7102207 1.8020224 1.8354253 1.9395158 1.9648852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 891.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.400 78.326 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 4.7 K= 0.52381 0.23810 0.47619 362 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197930 -3.4194849 -3.4151719 -3.4148678 -3.4118385 -3.4117717 -2.0530866 -2.0436595 -2.0435346 -2.0434771 -2.0433674 -2.0428243 -2.0428092 -2.0426304 -2.0423996 -2.0421151 -2.0418299 -0.7503297 -0.7365520 -0.7294780 -0.2707489 -0.2546823 0.1632509 0.1691202 0.2671994 0.2863088 0.2985376 0.3281911 0.3597063 0.3659546 0.3906935 0.4177497 0.4265189 0.4354640 0.4995000 0.5306389 0.5647792 0.5749591 0.7859415 0.8330675 0.8470556 0.8740436 0.9697434 1.0062843 1.0428344 1.1021520 1.1391424 1.1583614 1.2229572 1.2316230 1.3420007 1.4161639 1.4319068 1.4877312 1.5589737 1.5937380 1.6496430 1.6752359 1.6979166 1.7079994 1.8085616 1.8389774 1.9346016 1.9606405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 552.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 314.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.28571 0.47619 363 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203211 -3.4195401 -3.4151254 -3.4143561 -3.4118880 -3.4117191 -2.0529742 -2.0436541 -2.0435773 -2.0434623 -2.0433947 -2.0428266 -2.0427994 -2.0426393 -2.0424024 -2.0421345 -2.0417747 -0.7485021 -0.7396802 -0.7291828 -0.2714418 -0.2482966 0.1612092 0.1697089 0.2634724 0.2883476 0.2993074 0.3327533 0.3551227 0.3667519 0.3837324 0.4173348 0.4274450 0.4398239 0.4900498 0.5199790 0.5517201 0.5688198 0.8001609 0.8239645 0.8525306 0.8744664 0.9790108 0.9897183 1.0434445 1.1347078 1.1458016 1.1783479 1.2186965 1.2635401 1.3544583 1.3906889 1.4337955 1.4605535 1.5714059 1.6036482 1.6840003 1.6951059 1.7250691 1.7398169 1.7892866 1.8475159 1.9006536 1.9254478 1.9864181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1254.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 408.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.954 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.61905 0.33333 0.47619 364 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205982 -3.4195693 -3.4151008 -3.4140896 -3.4119146 -3.4116913 -2.0529144 -2.0436594 -2.0435990 -2.0434633 -2.0434098 -2.0428371 -2.0428025 -2.0426507 -2.0424047 -2.0421596 -2.0417571 -0.7460621 -0.7427605 -0.7290410 -0.2723079 -0.2445279 0.1590335 0.1724212 0.2596683 0.2914873 0.2985310 0.3340769 0.3527896 0.3705940 0.3774904 0.4189818 0.4254345 0.4415241 0.4861136 0.5211159 0.5377708 0.5654250 0.8096838 0.8320365 0.8548284 0.8611081 0.9723565 0.9856525 1.0620662 1.1128417 1.1644468 1.1852865 1.2597958 1.2982783 1.3330316 1.3625969 1.4121258 1.4437526 1.6062131 1.6311452 1.6948723 1.7065282 1.7262194 1.7599422 1.7883912 1.8314978 1.8967147 1.9309530 1.9515724 1.9984679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1319.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 358.793 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.71429 0.47619 365 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190708 -3.4190031 -3.4155862 -3.4155175 -3.4121970 -3.4114369 -2.0538304 -2.0435377 -2.0435205 -2.0434098 -2.0433132 -2.0430461 -2.0429178 -2.0426842 -2.0424644 -2.0421699 -2.0421146 -0.7444407 -0.7330217 -0.7281023 -0.3218701 -0.2562118 0.1836229 0.2023457 0.2657999 0.2721498 0.2852404 0.3205373 0.3404118 0.4047305 0.4283760 0.4359085 0.4372041 0.4484678 0.5449773 0.5666958 0.6300659 0.6563903 0.7411645 0.8024323 0.8346274 0.8885301 0.9063890 0.9129161 1.0398416 1.0805931 1.1276313 1.1706223 1.1788971 1.1903961 1.1969595 1.3466711 1.3808594 1.4379414 1.4877791 1.5768878 1.5983151 1.6500512 1.7204126 1.7285414 1.8322011 1.8804637 1.9318405 1.9600451 1.9937052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1188.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 280.369 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.76190 0.47619 366 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196651 -3.4189690 -3.4156082 -3.4149215 -3.4122599 -3.4113777 -2.0539195 -2.0435303 -2.0434847 -2.0434056 -2.0433554 -2.0430473 -2.0429187 -2.0426993 -2.0424470 -2.0421476 -2.0421202 -0.7408300 -0.7337244 -0.7289457 -0.3310237 -0.2558534 0.1783053 0.2163037 0.2678243 0.2708425 0.2854873 0.3267613 0.3323850 0.4079716 0.4301695 0.4436276 0.4464363 0.4536849 0.5519275 0.5540778 0.6345449 0.6546302 0.7344754 0.8118397 0.8508470 0.8528834 0.9170030 0.9361918 1.0265279 1.0545152 1.1145981 1.1514776 1.1667659 1.1737155 1.2468396 1.3275016 1.3831824 1.4644687 1.4854156 1.5862673 1.5954631 1.6478519 1.6789445 1.7456730 1.7923819 1.8143973 1.9133124 1.9632151 1.9846352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 683.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 260.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.80952 0.47619 367 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200657 -3.4189271 -3.4156441 -3.4145215 -3.4123008 -3.4113398 -2.0539737 -2.0435389 -2.0434537 -2.0434317 -2.0433824 -2.0430606 -2.0429106 -2.0427004 -2.0424409 -2.0421191 -2.0420900 -0.7371555 -0.7341932 -0.7307680 -0.3368816 -0.2557220 0.1743717 0.2255990 0.2670713 0.2710322 0.2892214 0.3265536 0.3319361 0.4130629 0.4279381 0.4489625 0.4499805 0.4597047 0.5368701 0.5687398 0.6195154 0.6549509 0.7372271 0.8203636 0.8383268 0.8695214 0.9275704 0.9671627 0.9873437 1.0257234 1.0979665 1.1350917 1.1628386 1.1766526 1.2757120 1.3630612 1.3683596 1.4675290 1.4863337 1.5728448 1.5817509 1.6608349 1.6822108 1.7416293 1.7638815 1.7993190 1.8778645 1.9358946 1.9603811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.2 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 800.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 315.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 692.842 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.85714 0.47619 368 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202029 -3.4189122 -3.4156563 -3.4143841 -3.4123147 -3.4113266 -2.0539919 -2.0435364 -2.0434416 -2.0434331 -2.0433867 -2.0430698 -2.0429272 -2.0427098 -2.0424467 -2.0421151 -2.0420913 -0.7345800 -0.7341954 -0.7328535 -0.3388976 -0.2556938 0.1729592 0.2286804 0.2666384 0.2712990 0.2912314 0.3243142 0.3340157 0.4180000 0.4240337 0.4506728 0.4509203 0.4622399 0.5301838 0.5837169 0.6017007 0.6571238 0.7408073 0.8079394 0.8509792 0.8822256 0.9364559 0.9551814 0.9951206 1.0059187 1.0802125 1.1367262 1.1617634 1.1805192 1.2785217 1.3604157 1.4010030 1.4576715 1.4890637 1.5574515 1.5749265 1.6660775 1.6863149 1.7188041 1.7635797 1.8288497 1.8667010 1.9024890 1.9538661 1.9971313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.4 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 288.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.57143 0.23810 0.52381 369 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200443 -3.4191258 -3.4155232 -3.4146170 -3.4119046 -3.4117061 -2.0531231 -2.0436417 -2.0435236 -2.0434697 -2.0433594 -2.0428353 -2.0428076 -2.0426355 -2.0424071 -2.0421393 -2.0418382 -0.7494256 -0.7367274 -0.7296645 -0.2765752 -0.2518321 0.1636470 0.1754838 0.2611453 0.2866225 0.2998897 0.3250767 0.3575782 0.3696458 0.3917824 0.4198478 0.4256373 0.4371625 0.5024431 0.5333777 0.5670990 0.5767932 0.7847729 0.8330166 0.8515506 0.8713455 0.9681439 0.9898001 1.0324631 1.1197472 1.1484798 1.1690600 1.2101857 1.2444367 1.3302569 1.3992779 1.4235612 1.4387744 1.5536050 1.5904882 1.6661362 1.6993799 1.7197187 1.7376161 1.7951606 1.8524848 1.9138664 1.9345546 1.9879163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1053.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 145.110 Mflops Seclr4(Backtransform (CPU)) : 0.410 16.285 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 3.1 K= 0.61905 0.28571 0.52381 370 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204506 -3.4191681 -3.4154868 -3.4142234 -3.4119437 -3.4116655 -2.0530489 -2.0436372 -2.0435605 -2.0434668 -2.0433844 -2.0428544 -2.0428098 -2.0426486 -2.0424032 -2.0421596 -2.0418158 -0.7468371 -0.7400385 -0.7295137 -0.2787419 -0.2464773 0.1624791 0.1796670 0.2547757 0.2890442 0.3002768 0.3271835 0.3531156 0.3725509 0.3853530 0.4206525 0.4258076 0.4402879 0.4967607 0.5297707 0.5540904 0.5728970 0.7975694 0.8288388 0.8556884 0.8615028 0.9665777 0.9782689 1.0514324 1.1403327 1.1636270 1.1803587 1.2261084 1.2645008 1.3243535 1.3631532 1.4083210 1.4175936 1.5803352 1.6101140 1.6801849 1.7033279 1.7320247 1.7736755 1.7953540 1.8524746 1.9004366 1.9165534 1.9837241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1145.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 285.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.954 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.66667 0.33333 0.52381 371 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205902 -3.4191827 -3.4154742 -3.4140876 -3.4119566 -3.4116518 -2.0530224 -2.0436382 -2.0435721 -2.0434575 -2.0433961 -2.0428686 -2.0428050 -2.0426478 -2.0424168 -2.0421708 -2.0417930 -0.7444375 -0.7426724 -0.7294660 -0.2795565 -0.2445941 0.1619021 0.1819095 0.2518992 0.2908426 0.2996679 0.3276565 0.3515267 0.3763594 0.3805241 0.4212061 0.4253715 0.4408671 0.4951942 0.5343945 0.5439816 0.5714665 0.8041990 0.8391925 0.8393243 0.8621441 0.9589698 0.9763523 1.0824087 1.1118806 1.1757723 1.1838690 1.2640185 1.2892306 1.2948871 1.3315982 1.4059056 1.4070094 1.6018029 1.6485772 1.6651784 1.6949246 1.7394548 1.7396361 1.8116270 1.8665614 1.9070248 1.9371824 1.9778997 1.9803147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 873.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 322.429 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.66667 0.52381 372 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187370 -3.4186540 -3.4159417 -3.4158579 -3.4121191 -3.4115101 -2.0537306 -2.0435406 -2.0435147 -2.0434068 -2.0432620 -2.0429949 -2.0429000 -2.0426857 -2.0424217 -2.0421408 -2.0421208 -0.7476682 -0.7323158 -0.7277805 -0.3100163 -0.2585657 0.1844029 0.1896545 0.2645680 0.2755722 0.2895319 0.3136415 0.3495238 0.4012243 0.4240467 0.4266500 0.4274046 0.4453278 0.5482093 0.5745612 0.6124356 0.6574736 0.7419086 0.8047521 0.8266489 0.8819135 0.9116717 0.9117741 1.0319084 1.1118803 1.1262449 1.1607311 1.1902854 1.2233216 1.2500181 1.3461341 1.3688808 1.4136821 1.4687117 1.5622074 1.5783966 1.6831796 1.7347371 1.7801920 1.8690566 1.9034059 1.9132686 1.9193961 1.9639918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1138.998 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1438.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 368.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.71429 0.52381 373 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194182 -3.4186180 -3.4159676 -3.4151761 -3.4121919 -3.4114409 -2.0538099 -2.0435466 -2.0435053 -2.0434095 -2.0433136 -2.0430263 -2.0429096 -2.0426853 -2.0424476 -2.0421572 -2.0421167 -0.7443301 -0.7329878 -0.7285897 -0.3196886 -0.2574296 0.1849854 0.2017210 0.2658385 0.2731975 0.2842474 0.3201150 0.3403610 0.4030611 0.4267111 0.4358203 0.4380272 0.4508599 0.5489093 0.5619798 0.6221765 0.6523705 0.7405421 0.8102749 0.8317527 0.8684661 0.9107777 0.9224665 1.0396580 1.0853513 1.1239768 1.1585757 1.1923730 1.2094470 1.2308302 1.3511100 1.3667715 1.4133541 1.4842314 1.5758483 1.6019010 1.6492281 1.6993712 1.7632459 1.8407685 1.8620385 1.9398670 1.9466478 1.9740307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2277.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1242.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 112.147 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 3.5 K= 1.09524 0.76190 0.52381 374 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199383 -3.4185650 -3.4160137 -3.4146576 -3.4122445 -3.4113908 -2.0538628 -2.0435508 -2.0434843 -2.0434323 -2.0433500 -2.0430476 -2.0428903 -2.0426932 -2.0424284 -2.0421200 -2.0420877 -0.7405768 -0.7335094 -0.7303928 -0.3266946 -0.2568447 0.1829225 0.2141685 0.2679443 0.2725979 0.2802451 0.3258709 0.3330165 0.4066637 0.4263059 0.4426587 0.4443837 0.4558349 0.5441965 0.5571263 0.6192283 0.6437846 0.7434838 0.8275052 0.8356106 0.8511648 0.9333134 0.9483945 1.0107308 1.0649338 1.1129389 1.1339617 1.1673127 1.2019713 1.2802079 1.3577974 1.3610379 1.4285196 1.4936370 1.5832284 1.6053787 1.6503238 1.6882346 1.7685837 1.7896869 1.8077737 1.8983646 1.9346559 1.9633575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1732.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 456.243 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.422 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.9, HORB = 0.0, DIAG = 1.0 K= 1.14286 0.80952 0.52381 375 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202110 -3.4185374 -3.4160385 -3.4143862 -3.4122721 -3.4113653 -2.0538892 -2.0435617 -2.0434628 -2.0434414 -2.0433954 -2.0430484 -2.0429203 -2.0427002 -2.0424419 -2.0421261 -2.0420890 -0.7369215 -0.7337963 -0.7329842 -0.3303736 -0.2566150 0.1816013 0.2210990 0.2705920 0.2726669 0.2776646 0.3279061 0.3301521 0.4132066 0.4215705 0.4455788 0.4464874 0.4593370 0.5333344 0.5702308 0.6004381 0.6451188 0.7498978 0.8047318 0.8545303 0.8746621 0.9384086 0.9695668 0.9944023 1.0357585 1.0909259 1.1223488 1.1731926 1.1965879 1.2901836 1.3518790 1.4048755 1.4312163 1.5005401 1.5708289 1.5947464 1.6526062 1.7072078 1.7262552 1.7877630 1.8238872 1.8636563 1.8988480 1.9460998 1.9865049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1449.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 399.873 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.61905 0.23810 0.57143 376 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202331 -3.4187261 -3.4159129 -3.4144252 -3.4119700 -3.4116430 -2.0531933 -2.0436217 -2.0435157 -2.0434754 -2.0433496 -2.0428600 -2.0428038 -2.0426428 -2.0423975 -2.0421344 -2.0418679 -0.7476956 -0.7370562 -0.7300126 -0.2852198 -0.2487105 0.1652407 0.1862228 0.2515405 0.2863673 0.3008523 0.3215719 0.3537111 0.3762262 0.3939413 0.4231095 0.4257858 0.4384850 0.5073564 0.5363825 0.5739486 0.5812061 0.7849011 0.8340171 0.8508915 0.8716268 0.9544887 0.9764756 1.0264180 1.1337892 1.1512834 1.1961224 1.2061133 1.2487062 1.3152082 1.3602798 1.3927459 1.3985379 1.5560087 1.6056490 1.6634839 1.6919092 1.7589522 1.7784351 1.7961979 1.8648341 1.8994255 1.9124591 1.9766848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1788.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 436.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.66667 0.28571 0.57143 377 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205091 -3.4187551 -3.4158878 -3.4141576 -3.4119966 -3.4116161 -2.0531523 -2.0436221 -2.0435433 -2.0434772 -2.0433778 -2.0428923 -2.0428205 -2.0426518 -2.0424214 -2.0421702 -2.0418564 -0.7445894 -0.7404522 -0.7299643 -0.2873194 -0.2452737 0.1651507 0.1914885 0.2450778 0.2886696 0.3001574 0.3229218 0.3499437 0.3806290 0.3878650 0.4237540 0.4266146 0.4399912 0.5050507 0.5342348 0.5657099 0.5787666 0.7955904 0.8330264 0.8431265 0.8679673 0.9494349 0.9639388 1.0686472 1.1280367 1.1651401 1.2042404 1.2382211 1.2583763 1.2932735 1.3181861 1.3790143 1.3983246 1.5928770 1.6225923 1.6605439 1.7093447 1.7117861 1.7560140 1.8384951 1.8788411 1.8995110 1.9402536 1.9823476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1764.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 387.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.61905 0.57143 378 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183700 -3.4182733 -3.4163273 -3.4162315 -3.4120354 -3.4115901 -2.0536469 -2.0435329 -2.0434999 -2.0434036 -2.0432090 -2.0429606 -2.0428971 -2.0426658 -2.0424167 -2.0421442 -2.0421295 -0.7503419 -0.7317035 -0.7275103 -0.2984667 -0.2617716 0.1711359 0.1892519 0.2670717 0.2797412 0.2953102 0.3066849 0.3594476 0.3988628 0.4157166 0.4189130 0.4195024 0.4411588 0.5585535 0.5797427 0.5924763 0.6605843 0.7361799 0.8020446 0.8388150 0.8602159 0.9142891 0.9334753 1.0232566 1.1007643 1.1408203 1.1564579 1.2070684 1.2626798 1.2905524 1.3054248 1.3758339 1.4317775 1.4541416 1.5224149 1.5967504 1.7048857 1.7480856 1.8340815 1.8371046 1.8486367 1.8891181 1.9280698 1.9689443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1677.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 180.698 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.2 K= 1.04762 0.66667 0.57143 379 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191236 -3.4182376 -3.4163563 -3.4154771 -3.4121156 -3.4115135 -2.0537090 -2.0435379 -2.0435044 -2.0434197 -2.0432640 -2.0429764 -2.0428886 -2.0426709 -2.0424221 -2.0421331 -2.0421108 -0.7475438 -0.7322758 -0.7282571 -0.3081149 -0.2594135 0.1826352 0.1916078 0.2643996 0.2765594 0.2897105 0.3130676 0.3493016 0.3987721 0.4213426 0.4274904 0.4294563 0.4475547 0.5521808 0.5691888 0.6057833 0.6532336 0.7369943 0.8132621 0.8276313 0.8744817 0.8932443 0.9319903 1.0371298 1.1029094 1.1273987 1.1772009 1.2038523 1.2437165 1.2569844 1.3382071 1.3594644 1.3994724 1.4634916 1.5620494 1.5819741 1.6820597 1.7244115 1.8024835 1.8639526 1.8837966 1.9197046 1.9201726 1.9566733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2122.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 681.221 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.71429 0.57143 380 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197524 -3.4181746 -3.4164141 -3.4148517 -3.4121787 -3.4114531 -2.0537504 -2.0435754 -2.0434932 -2.0434334 -2.0433218 -2.0430211 -2.0429029 -2.0426828 -2.0424429 -2.0421352 -2.0420901 -0.7440267 -0.7327791 -0.7300043 -0.3157583 -0.2579959 0.1880980 0.2009957 0.2621517 0.2747396 0.2844521 0.3191479 0.3405610 0.4000065 0.4222230 0.4354266 0.4387914 0.4530307 0.5472224 0.5558672 0.6113937 0.6383486 0.7418650 0.8287617 0.8343200 0.8508121 0.9232810 0.9429319 1.0324891 1.0851682 1.1136566 1.1545050 1.1904614 1.2382593 1.2738372 1.3477096 1.3705313 1.3818595 1.4885885 1.5798990 1.6218855 1.6492931 1.6874241 1.7952643 1.8266465 1.8457529 1.8995281 1.9329211 1.9525278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1970.675 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 367.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.272 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.76190 0.57143 381 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201544 -3.4181341 -3.4164508 -3.4144529 -3.4122190 -3.4114133 -2.0537745 -2.0435745 -2.0434883 -2.0434404 -2.0433681 -2.0430327 -2.0428801 -2.0426847 -2.0424280 -2.0421321 -2.0420690 -0.7402019 -0.7331326 -0.7326147 -0.3206642 -0.2572911 0.1889522 0.2119876 0.2615187 0.2743024 0.2797376 0.3234821 0.3345065 0.4044848 0.4192696 0.4409449 0.4418781 0.4572360 0.5373885 0.5576679 0.6005649 0.6333585 0.7515061 0.8030576 0.8567138 0.8672401 0.9490580 0.9706764 0.9945986 1.0733165 1.1020494 1.1202855 1.1809497 1.2258190 1.2974261 1.3401481 1.3915894 1.4128397 1.5068741 1.5802527 1.6220352 1.6465809 1.7047545 1.7458501 1.8037379 1.8155686 1.8671888 1.9130388 1.9552368 1.9934474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 394.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 437.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.80952 0.57143 382 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202918 -3.4181201 -3.4164632 -3.4143157 -3.4122330 -3.4113998 -2.0537819 -2.0435644 -2.0434854 -2.0434325 -2.0433789 -2.0430347 -2.0429103 -2.0426923 -2.0424364 -2.0421209 -2.0420703 -0.7372703 -0.7351350 -0.7332395 -0.3223554 -0.2570847 0.1891489 0.2163210 0.2617581 0.2755611 0.2764340 0.3249023 0.3324278 0.4111999 0.4128887 0.4420685 0.4429547 0.4588305 0.5329916 0.5641269 0.5890648 0.6341424 0.7613118 0.7850383 0.8621987 0.8931163 0.9428946 0.9716788 1.0169769 1.0384048 1.0998588 1.1035520 1.1947944 1.2118437 1.3008635 1.3362560 1.4039656 1.4336850 1.5189123 1.5745277 1.6178030 1.6414124 1.7046882 1.7298047 1.7963913 1.8388375 1.8493322 1.8839566 1.9546772 1.9744147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 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) : 1.0 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 777.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.030 90.024 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 4.4 K= 0.66667 0.23810 0.61905 383 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203559 -3.4182954 -3.4163335 -3.4142968 -3.4120325 -3.4115857 -2.0532928 -2.0436167 -2.0435152 -2.0434839 -2.0433722 -2.0429142 -2.0428244 -2.0426679 -2.0424201 -2.0421418 -2.0419289 -0.7452955 -0.7374917 -0.7304897 -0.2948947 -0.2465021 0.1683485 0.1996154 0.2407225 0.2855868 0.2982077 0.3212180 0.3487887 0.3848210 0.3969814 0.4268383 0.4276820 0.4389638 0.5142990 0.5365694 0.5771895 0.5960101 0.7879179 0.8355373 0.8418027 0.8808040 0.9365296 0.9601339 1.0354934 1.1261170 1.1538584 1.1933794 1.2334520 1.2428267 1.2976989 1.3185101 1.3591384 1.3807398 1.5711478 1.6163063 1.6560875 1.6859317 1.7438578 1.7720530 1.8524166 1.8630392 1.8943013 1.9177614 1.9975113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 1.0 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) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 850.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 272.780 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.344 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.71429 0.28571 0.61905 384 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204944 -3.4183095 -3.4163204 -3.4141609 -3.4120458 -3.4115717 -2.0532765 -2.0435924 -2.0435488 -2.0434799 -2.0433783 -2.0429174 -2.0428236 -2.0426801 -2.0424415 -2.0421567 -2.0419114 -0.7425657 -0.7402592 -0.7304926 -0.2962056 -0.2449249 0.1685794 0.2040396 0.2360548 0.2871069 0.2970869 0.3222559 0.3465668 0.3896533 0.3917457 0.4267438 0.4289484 0.4394188 0.5143761 0.5344244 0.5738108 0.5948363 0.7951256 0.8308284 0.8384427 0.8792728 0.9366811 0.9487589 1.0747694 1.1152907 1.1487922 1.2201909 1.2372664 1.2554470 1.2674532 1.2922368 1.3601096 1.3865974 1.6031683 1.6179815 1.6387179 1.7016041 1.7162023 1.7490119 1.8624291 1.8728796 1.9058399 1.9508351 1.9833114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1392.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 356.376 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.57143 0.61905 385 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179774 -3.4178716 -3.4167342 -3.4166284 -3.4119471 -3.4116749 -2.0535875 -2.0435556 -2.0435236 -2.0434031 -2.0431762 -2.0429484 -2.0429104 -2.0426538 -2.0424312 -2.0421541 -2.0421450 -0.7522519 -0.7312424 -0.7273156 -0.2877787 -0.2662556 0.1605629 0.1889352 0.2701771 0.2843945 0.3001686 0.3005024 0.3700117 0.3981016 0.4045106 0.4114727 0.4156675 0.4368503 0.5712784 0.5745527 0.5832039 0.6622205 0.7316022 0.8000390 0.8465818 0.8556742 0.9189015 0.9521227 1.0183030 1.0824067 1.1245113 1.1893890 1.1970824 1.2666735 1.2930392 1.3071653 1.4023939 1.4280115 1.4981945 1.5115087 1.6168783 1.6650324 1.7625623 1.7799714 1.8286257 1.8560983 1.8894362 1.9376358 1.9711105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1470.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1653.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 180.006 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.2 K= 1.04762 0.61905 0.61905 386 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187877 -3.4178355 -3.4167654 -3.4158185 -3.4120326 -3.4115919 -2.0536250 -2.0435431 -2.0435081 -2.0434152 -2.0432178 -2.0429469 -2.0428922 -2.0426570 -2.0424159 -2.0421452 -2.0421160 -0.7502084 -0.7316547 -0.7279772 -0.2968524 -0.2622733 0.1699151 0.1904419 0.2667433 0.2807506 0.2960372 0.3060187 0.3589768 0.3953778 0.4148736 0.4193867 0.4216049 0.4431336 0.5601984 0.5741429 0.5895341 0.6544950 0.7298226 0.8129455 0.8395127 0.8591522 0.9012545 0.9439851 1.0302779 1.0902102 1.1552248 1.1751307 1.2033529 1.2732199 1.2884571 1.3061996 1.3695550 1.4183390 1.4605689 1.5214962 1.5996743 1.7038620 1.7435924 1.8248120 1.8378198 1.8521123 1.8805965 1.9444324 1.9644078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1425.474 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 256.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.66667 0.61905 387 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195106 -3.4177643 -3.4168327 -3.4151006 -3.4121050 -3.4115222 -2.0536471 -2.0435778 -2.0435042 -2.0434323 -2.0432820 -2.0429726 -2.0428785 -2.0426646 -2.0424325 -2.0421596 -2.0420912 -0.7471990 -0.7320708 -0.7296391 -0.3046034 -0.2595611 0.1833966 0.1924820 0.2610417 0.2779635 0.2914543 0.3120652 0.3490048 0.3940136 0.4169793 0.4277922 0.4327366 0.4493759 0.5471174 0.5627811 0.5981810 0.6373858 0.7328182 0.8299798 0.8387124 0.8627626 0.9005640 0.9522725 1.0415316 1.0813151 1.1281835 1.1796659 1.2203217 1.2524453 1.2797138 1.3368431 1.3470713 1.3991631 1.4710332 1.5780328 1.5904884 1.6820366 1.7113579 1.8158876 1.8529274 1.8686739 1.8964330 1.9168769 1.9199535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 962.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 342.332 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.71429 0.61905 388 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200331 -3.4177125 -3.4168817 -3.4145829 -3.4121560 -3.4114714 -2.0536576 -2.0435931 -2.0434829 -2.0434270 -2.0433209 -2.0429999 -2.0428659 -2.0426647 -2.0424207 -2.0421341 -2.0420511 -0.7435611 -0.7324242 -0.7321820 -0.3102424 -0.2579996 0.1924188 0.2005861 0.2543472 0.2766462 0.2869307 0.3171143 0.3412991 0.3956515 0.4154890 0.4346242 0.4387936 0.4546359 0.5387407 0.5527061 0.5954387 0.6258654 0.7416056 0.8124925 0.8559350 0.8692332 0.9452309 0.9609953 1.0200251 1.0733530 1.1177678 1.1560134 1.1859608 1.2589605 1.2792601 1.3384347 1.3845512 1.4035166 1.5009251 1.5844362 1.6430646 1.6447247 1.6943072 1.7775093 1.8130640 1.8341924 1.8677659 1.9197541 1.9426124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 807.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 297.696 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.76190 0.61905 389 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203067 -3.4176852 -3.4169080 -3.4143127 -3.4121839 -3.4114446 -2.0536615 -2.0435843 -2.0434950 -2.0434373 -2.0433370 -2.0430215 -2.0428903 -2.0426755 -2.0424245 -2.0421442 -2.0420531 -0.7398118 -0.7353507 -0.7325943 -0.3132126 -0.2573150 0.1940959 0.2117940 0.2484426 0.2772788 0.2831273 0.3198927 0.3370196 0.4004260 0.4102412 0.4384410 0.4400448 0.4577809 0.5343405 0.5522328 0.5831745 0.6244369 0.7578411 0.7824896 0.8700087 0.8986228 0.9563123 0.9818088 1.0049932 1.0638372 1.0852435 1.1366617 1.1967746 1.2364580 1.2802065 1.3399807 1.4055500 1.4393167 1.5307473 1.5810482 1.6332931 1.6460559 1.7055972 1.7321986 1.7890581 1.8152917 1.8574213 1.8925801 1.9690875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 815.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 157.930 Mflops Seclr4(Backtransform (CPU)) : 0.430 16.065 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 3.1 K= 0.71429 0.23810 0.66667 390 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204091 -3.4178411 -3.4167757 -3.4142344 -3.4120893 -3.4115337 -2.0534109 -2.0435958 -2.0435159 -2.0434849 -2.0433920 -2.0429534 -2.0428447 -2.0426878 -2.0424509 -2.0421549 -2.0419776 -0.7424970 -0.7379121 -0.7310487 -0.3047685 -0.2452692 0.1720205 0.2145274 0.2306254 0.2843287 0.2921110 0.3242369 0.3437935 0.3946612 0.4006731 0.4300408 0.4313169 0.4389353 0.5231389 0.5351833 0.5770309 0.6168522 0.7946282 0.8289614 0.8394768 0.8936786 0.9248617 0.9417245 1.0485492 1.1116357 1.1355249 1.1788475 1.2300871 1.2418265 1.2746157 1.3079267 1.3455646 1.3814155 1.5847111 1.6114884 1.6448128 1.6819126 1.7375127 1.7633856 1.8310652 1.8780138 1.8950904 1.9227720 1.9961146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 748.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 193.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 1.00000 0.52381 0.66667 391 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175683 -3.4174577 -3.4171499 -3.4170402 -3.4118563 -3.4117647 -2.0535566 -2.0435600 -2.0435200 -2.0433932 -2.0431542 -2.0429284 -2.0429029 -2.0426324 -2.0424232 -2.0421587 -2.0421492 -0.7532493 -0.7309776 -0.7272135 -0.2790626 -0.2716831 0.1550224 0.1899533 0.2698759 0.2879302 0.2958317 0.3040963 0.3809923 0.3932079 0.3994458 0.4060214 0.4135746 0.4333518 0.5521868 0.5862640 0.5926510 0.6586311 0.7315097 0.8010142 0.8441357 0.8689843 0.9252182 0.9632619 1.0189109 1.0639579 1.1124206 1.1678576 1.2057186 1.2546508 1.2883362 1.3125687 1.4111560 1.4736440 1.5198467 1.5695452 1.6035054 1.6323000 1.6957349 1.7923580 1.8181730 1.8443754 1.9180820 1.9388203 1.9635719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 738.466 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 272.664 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.57143 0.66667 392 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184177 -3.4174205 -3.4171861 -3.4161931 -3.4119458 -3.4116761 -2.0535654 -2.0435689 -2.0435116 -2.0434216 -2.0431866 -2.0429351 -2.0429031 -2.0426493 -2.0424181 -2.0421555 -2.0421379 -0.7521129 -0.7311854 -0.7277752 -0.2864182 -0.2664768 0.1596487 0.1900013 0.2693320 0.2854738 0.2986860 0.3023173 0.3690841 0.3925049 0.4078383 0.4125994 0.4157585 0.4385128 0.5579950 0.5795585 0.5861798 0.6532833 0.7258911 0.8140266 0.8459669 0.8542252 0.9149544 0.9552330 1.0255948 1.0754783 1.1486750 1.1850550 1.1962202 1.2539035 1.2999950 1.3119843 1.4022221 1.4329702 1.4998275 1.5098931 1.6181973 1.6670928 1.7625799 1.7699545 1.8165359 1.8485982 1.8969256 1.9448873 1.9827578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 748.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 273.067 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.867 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.61905 0.66667 393 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192188 -3.4173429 -3.4172619 -3.4153963 -3.4120244 -3.4115983 -2.0535613 -2.0435592 -2.0435009 -2.0434214 -2.0432401 -2.0429295 -2.0428864 -2.0426498 -2.0424113 -2.0421443 -2.0420807 -0.7498318 -0.7314527 -0.7293303 -0.2937379 -0.2620394 0.1705491 0.1907257 0.2642696 0.2819661 0.2982461 0.3052196 0.3579779 0.3889483 0.4118079 0.4205421 0.4261817 0.4446423 0.5460937 0.5722988 0.5863602 0.6360404 0.7245185 0.8322356 0.8481118 0.8649160 0.8987705 0.9589952 1.0380032 1.0761155 1.1491601 1.1849192 1.2191268 1.2558931 1.2775670 1.3422905 1.3658531 1.4243795 1.4732233 1.5348457 1.6079706 1.7057363 1.7295974 1.7994987 1.8310845 1.8635667 1.8737298 1.9288353 1.9404955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 718.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 373.120 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.66667 0.66667 394 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198502 -3.4173223 -3.4172818 -3.4147725 -3.4120865 -3.4115372 -2.0535502 -2.0435879 -2.0435019 -2.0434302 -2.0432941 -2.0429443 -2.0428549 -2.0426539 -2.0424208 -2.0421388 -2.0420313 -0.7466641 -0.7318090 -0.7316948 -0.2995924 -0.2591541 0.1863647 0.1921257 0.2554093 0.2795008 0.2946495 0.3104934 0.3489506 0.3879573 0.4109907 0.4280102 0.4352417 0.4506415 0.5351229 0.5565598 0.5862884 0.6224378 0.7294615 0.8242611 0.8565533 0.8826350 0.9219110 0.9664991 1.0420286 1.0648480 1.1341644 1.1834383 1.1979784 1.2455427 1.2909763 1.3422890 1.3828690 1.4192578 1.4866605 1.5922032 1.6048710 1.6727246 1.7182289 1.7843883 1.8369845 1.8549051 1.8706832 1.8948318 1.9179922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1525.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 762.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 196.864 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 1.19048 0.71429 0.66667 395 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202537 -3.4173618 -3.4172426 -3.4143760 -3.4121265 -3.4114981 -2.0535406 -2.0436258 -2.0435036 -2.0434351 -2.0433279 -2.0429854 -2.0428705 -2.0426816 -2.0424264 -2.0421438 -2.0420344 -0.7429899 -0.7349454 -0.7319086 -0.3033668 -0.2576149 0.1935957 0.2042935 0.2433166 0.2791788 0.2908063 0.3143415 0.3428584 0.3900462 0.4068481 0.4332590 0.4387360 0.4553330 0.5330504 0.5444134 0.5757603 0.6177585 0.7420239 0.7985387 0.8744740 0.9017912 0.9638530 0.9789292 1.0083632 1.0677453 1.1069024 1.1728900 1.1853029 1.2438621 1.2662526 1.3577483 1.4154937 1.4389501 1.5269165 1.5866579 1.6432674 1.6506921 1.7085450 1.7594301 1.7747290 1.8086188 1.8594398 1.8980487 1.9649300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 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) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1007.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 279.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.7, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.76190 0.66667 396 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203929 -3.4173754 -3.4172288 -3.4142384 -3.4121404 -3.4114844 -2.0535359 -2.0435913 -2.0435143 -2.0434362 -2.0433241 -2.0429982 -2.0428598 -2.0426739 -2.0424131 -2.0421378 -2.0420138 -0.7400508 -0.7376930 -0.7319795 -0.3046708 -0.2571410 0.1942346 0.2164751 0.2334435 0.2797760 0.2887773 0.3157157 0.3406884 0.3927931 0.4029348 0.4351620 0.4393062 0.4571576 0.5340913 0.5414451 0.5678851 0.6171777 0.7546669 0.7799967 0.8834115 0.9220162 0.9613623 0.9792703 1.0345934 1.0490548 1.0753157 1.1715861 1.1969962 1.2415387 1.2476729 1.3623441 1.4294211 1.4541406 1.5583296 1.5851246 1.6367221 1.6432801 1.7098020 1.7285173 1.7666405 1.8150980 1.8386060 1.8841680 1.9899171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1194.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 377.491 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.76190 0.23810 0.71429 397 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203924 -3.4173750 -3.4172288 -3.4142393 -3.4121402 -3.4114858 -2.0535373 -2.0435642 -2.0434897 -2.0434769 -2.0433655 -2.0429984 -2.0428518 -2.0426894 -2.0424486 -2.0421665 -2.0420125 -0.7401491 -0.7376654 -0.7316379 -0.3142309 -0.2447994 0.1747954 0.2221538 0.2307534 0.2823673 0.2852470 0.3281919 0.3395403 0.4039541 0.4052870 0.4335224 0.4351035 0.4389553 0.5322460 0.5345543 0.5766196 0.6380722 0.8027783 0.8177055 0.8446544 0.9051219 0.9221613 0.9287002 1.0470422 1.0994560 1.1065305 1.1548934 1.2068168 1.2393589 1.2394115 1.3378261 1.3407100 1.3959588 1.5808938 1.6006685 1.6449701 1.6764610 1.7323883 1.7823619 1.7948903 1.8394678 1.8866430 1.9217886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 916.716 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 432.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.47619 0.71429 398 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175688 -3.4174582 -3.4171505 -3.4170401 -3.4118560 -3.4117657 -2.0535564 -2.0435730 -2.0435227 -2.0434098 -2.0431565 -2.0429270 -2.0429089 -2.0426347 -2.0424278 -2.0421701 -2.0421570 -0.7532606 -0.7309325 -0.7272139 -0.2822621 -0.2684868 0.1549459 0.1935101 0.2642989 0.2854027 0.2986764 0.3051538 0.3817886 0.3923791 0.4021352 0.4046675 0.4134735 0.4312495 0.5355834 0.5897899 0.6120396 0.6488248 0.7367644 0.8046217 0.8530969 0.8753907 0.9327374 0.9648765 1.0229342 1.0471329 1.1051279 1.1377979 1.1892505 1.2553546 1.2709091 1.3239845 1.4526422 1.4675842 1.5391337 1.6078810 1.6247231 1.6386659 1.6406284 1.7781845 1.8105504 1.8584980 1.8887865 1.9395296 1.9688394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1102.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 320.739 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.52381 0.71429 399 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180210 -3.4176073 -3.4170025 -3.4165907 -3.4118560 -3.4117650 -2.0535340 -2.0435753 -2.0435266 -2.0434212 -2.0431665 -2.0429225 -2.0428876 -2.0426414 -2.0424248 -2.0421572 -2.0421426 -0.7531087 -0.7309119 -0.7276697 -0.2780428 -0.2715499 0.1542274 0.1912947 0.2683955 0.2889226 0.2944392 0.3060721 0.3791518 0.3879317 0.4034248 0.4082144 0.4127599 0.4346266 0.5431586 0.5834849 0.6007662 0.6474357 0.7275979 0.8142817 0.8467359 0.8656766 0.9272787 0.9611489 1.0262641 1.0607773 1.1307027 1.1575074 1.2005378 1.2502710 1.2848493 1.3217560 1.4204054 1.4786677 1.5244947 1.5628271 1.6056862 1.6360775 1.6992074 1.7799963 1.8021761 1.8416598 1.9177860 1.9496630 1.9807462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1097.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 325.154 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.57143 0.71429 400 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188833 -3.4176911 -3.4169212 -3.4157352 -3.4119403 -3.4116801 -2.0535002 -2.0435719 -2.0435168 -2.0434235 -2.0432177 -2.0429160 -2.0428923 -2.0426462 -2.0424146 -2.0421501 -2.0420868 -0.7517152 -0.7309844 -0.7291085 -0.2836647 -0.2658882 0.1602547 0.1898721 0.2674590 0.2865685 0.2970017 0.3057310 0.3669212 0.3846520 0.4076934 0.4148912 0.4196528 0.4397033 0.5397347 0.5798703 0.5857661 0.6320115 0.7221075 0.8375280 0.8498921 0.8600017 0.9201657 0.9614839 1.0335523 1.0697418 1.1479996 1.1813623 1.2021335 1.2456882 1.2826275 1.3447707 1.4174144 1.4426823 1.5104222 1.5165803 1.6237220 1.6747643 1.7404402 1.7541050 1.8153026 1.8360240 1.9031367 1.9318069 1.9767234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1271.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 651.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.220 110.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.7, HORB = 0.0, DIAG = 3.7 K= 1.14286 0.61905 0.71429 401 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196098 -3.4177625 -3.4168518 -3.4150186 -3.4120109 -3.4116097 -2.0534616 -2.0435931 -2.0435247 -2.0434290 -2.0432773 -2.0429242 -2.0428583 -2.0426533 -2.0424053 -2.0421570 -2.0420331 -0.7492452 -0.7314409 -0.7311115 -0.2891905 -0.2612493 0.1729051 0.1896142 0.2607935 0.2829811 0.3001271 0.3058459 0.3568732 0.3816969 0.4067634 0.4219437 0.4306020 0.4455854 0.5292224 0.5642636 0.5787659 0.6190546 0.7225110 0.8289691 0.8648907 0.8932201 0.9132967 0.9667801 1.0462610 1.0708378 1.1409651 1.1711858 1.2146345 1.2356456 1.2905281 1.3751261 1.3903618 1.4444802 1.4899288 1.5522600 1.6193866 1.6956915 1.7300577 1.7636280 1.8318199 1.8501979 1.8708016 1.8880082 1.9255064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1254.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 297.599 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.66667 0.71429 402 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201339 -3.4178136 -3.4168006 -3.4145028 -3.4120619 -3.4115579 -2.0534280 -2.0436097 -2.0435111 -2.0434281 -2.0433081 -2.0429277 -2.0428258 -2.0426543 -2.0424152 -2.0421397 -2.0419737 -0.7459888 -0.7344911 -0.7312456 -0.2932603 -0.2583981 0.1890273 0.1918701 0.2484587 0.2814671 0.2982547 0.3092200 0.3494936 0.3813174 0.4031396 0.4278856 0.4370793 0.4511836 0.5250434 0.5448112 0.5688653 0.6126133 0.7315790 0.8137100 0.8770011 0.9135930 0.9480706 0.9709183 1.0358906 1.0664735 1.1352496 1.1616799 1.1896329 1.2323009 1.2939151 1.3733320 1.4225802 1.4526664 1.5135241 1.5933751 1.6204176 1.6695476 1.7306040 1.7573592 1.7916952 1.8222009 1.8597893 1.8797697 1.9409688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1504.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1231.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 288.896 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.71429 0.71429 403 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204093 -3.4178414 -3.4167746 -3.4142338 -3.4120890 -3.4115316 -2.0534086 -2.0436372 -2.0435293 -2.0434356 -2.0433233 -2.0429498 -2.0428388 -2.0426691 -2.0424185 -2.0421481 -2.0419698 -0.7424243 -0.7379173 -0.7313285 -0.2954136 -0.2570887 0.1905531 0.2112983 0.2314675 0.2817219 0.2956596 0.3117189 0.3454671 0.3831827 0.3981620 0.4312743 0.4391004 0.4549124 0.5287390 0.5346362 0.5549920 0.6104198 0.7458645 0.7933858 0.8927922 0.9305535 0.9656806 0.9874623 1.0192649 1.0737301 1.0821705 1.1729678 1.2027125 1.2198833 1.2697488 1.3868419 1.4484025 1.4631973 1.5649924 1.5870197 1.6364435 1.6535891 1.7216895 1.7386666 1.7537745 1.7957027 1.8426344 1.8799847 1.9931274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1214.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 304.376 Mflops Seclr4(Backtransform (CPU)) : 0.050 134.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.42857 0.76190 404 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179783 -3.4178723 -3.4167336 -3.4166274 -3.4119473 -3.4116765 -2.0535880 -2.0435960 -2.0435142 -2.0434164 -2.0431902 -2.0429220 -2.0429163 -2.0426627 -2.0424239 -2.0421691 -2.0421436 -0.7522826 -0.7311094 -0.7273153 -0.2922321 -0.2617062 0.1596994 0.1999068 0.2545157 0.2808270 0.3031415 0.3046385 0.3708076 0.4032677 0.4036417 0.4101817 0.4151475 0.4307747 0.5231259 0.5936932 0.6304792 0.6353314 0.7463982 0.8103391 0.8706272 0.8730823 0.9407500 0.9592317 1.0266136 1.0376535 1.1032891 1.1094627 1.1606623 1.2172043 1.2953258 1.3347893 1.4298326 1.5043338 1.5318146 1.5825267 1.6308183 1.6766523 1.7022076 1.7427561 1.8203771 1.8451046 1.8890808 1.9127086 1.9607175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2236.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1341.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 334.375 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.47619 0.76190 405 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180214 -3.4176074 -3.4170033 -3.4165901 -3.4118551 -3.4117668 -2.0535340 -2.0435879 -2.0435281 -2.0434292 -2.0431756 -2.0429272 -2.0429006 -2.0426472 -2.0424338 -2.0421546 -2.0421460 -0.7531218 -0.7308583 -0.7276704 -0.2820553 -0.2675187 0.1540846 0.1953991 0.2621484 0.2854330 0.2976550 0.3077596 0.3796486 0.3885225 0.4044963 0.4078425 0.4124091 0.4319940 0.5290479 0.5875329 0.6184529 0.6369437 0.7348351 0.8145507 0.8589654 0.8743507 0.9352535 0.9595873 1.0311137 1.0464292 1.1117204 1.1344877 1.1768049 1.2572521 1.2720630 1.3287323 1.4593612 1.4732641 1.5422419 1.6031654 1.6215860 1.6397398 1.6604228 1.7574114 1.8000485 1.8546523 1.8957894 1.9447828 1.9895853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1102.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 236.787 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.52381 0.76190 406 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185116 -3.4181101 -3.4165064 -3.4161076 -3.4118535 -3.4117660 -2.0534684 -2.0435908 -2.0435339 -2.0434280 -2.0432034 -2.0429028 -2.0428846 -2.0426391 -2.0424213 -2.0421601 -2.0420906 -0.7527017 -0.7307089 -0.7289927 -0.2760526 -0.2701686 0.1545122 0.1911214 0.2669239 0.2902091 0.2920286 0.3101124 0.3751500 0.3803640 0.4054478 0.4124001 0.4145792 0.4353776 0.5296309 0.5798610 0.6004822 0.6250917 0.7263069 0.8374027 0.8466613 0.8731947 0.9373194 0.9610841 1.0331123 1.0617285 1.1183708 1.1686736 1.1938455 1.2494930 1.2812887 1.3444304 1.4341470 1.4870377 1.5359789 1.5598815 1.6041255 1.6526092 1.6900285 1.7659966 1.7855914 1.8405636 1.9155109 1.9479956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1323.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 282.250 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.57143 0.76190 407 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193165 -3.4181913 -3.4164310 -3.4153143 -3.4119315 -3.4116863 -2.0533982 -2.0435835 -2.0435311 -2.0434298 -2.0432624 -2.0429148 -2.0428758 -2.0426440 -2.0424101 -2.0421503 -2.0420150 -0.7510935 -0.7311863 -0.7306559 -0.2795746 -0.2646650 0.1621088 0.1881142 0.2656249 0.2869906 0.2955500 0.3105177 0.3643256 0.3768634 0.4036059 0.4176438 0.4251004 0.4403373 0.5218366 0.5732307 0.5758826 0.6143988 0.7227215 0.8320848 0.8633033 0.8945640 0.9307960 0.9678685 1.0428511 1.0748963 1.1212747 1.1719165 1.2012395 1.2442990 1.2879916 1.3832762 1.4341796 1.4626279 1.5242821 1.5294755 1.6312229 1.6826292 1.7145723 1.7347837 1.8170339 1.8298686 1.8933124 1.9148696 1.9430815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1310.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 286.496 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.61905 0.76190 408 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199508 -3.4182540 -3.4163710 -3.4146919 -3.4119924 -3.4116240 -2.0533347 -2.0436118 -2.0435385 -2.0434168 -2.0433059 -2.0428963 -2.0428214 -2.0426386 -2.0424065 -2.0421490 -2.0419440 -0.7484985 -0.7340948 -0.7306684 -0.2833637 -0.2601137 0.1761799 0.1867291 0.2569176 0.2842306 0.2995422 0.3100335 0.3561853 0.3745134 0.3997985 0.4230989 0.4341817 0.4459341 0.5152507 0.5478169 0.5659458 0.6072768 0.7281609 0.8222293 0.8810725 0.9279409 0.9344944 0.9660149 1.0606046 1.0672892 1.1286612 1.1519914 1.1861698 1.2445463 1.3081874 1.4008272 1.4307778 1.4740573 1.5128492 1.5648246 1.6304543 1.6857317 1.7327297 1.7414808 1.8112027 1.8341461 1.8459890 1.8669041 1.9356582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.7 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1022.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 230.171 Mflops Seclr4(Backtransform (CPU)) : 0.040 167.964 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 1.23810 0.66667 0.76190 409 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203552 -3.4182956 -3.4163323 -3.4142969 -3.4120317 -3.4115843 -2.0532913 -2.0436306 -2.0435467 -2.0434308 -2.0433252 -2.0429236 -2.0428275 -2.0426655 -2.0424120 -2.0421474 -2.0419347 -0.7452418 -0.7374878 -0.7307009 -0.2858615 -0.2575410 0.1857557 0.1949689 0.2423603 0.2836365 0.3004320 0.3105426 0.3509509 0.3745687 0.3944708 0.4272304 0.4386086 0.4509086 0.5167625 0.5306750 0.5503000 0.6031287 0.7419383 0.8084182 0.8974732 0.9388395 0.9553605 0.9871106 1.0260416 1.0844751 1.1057964 1.1433120 1.1871772 1.2511182 1.2952475 1.4072846 1.4521838 1.4832258 1.5504048 1.5890160 1.6304689 1.6789106 1.7287117 1.7375008 1.7729177 1.7874741 1.8529836 1.8670913 1.9642955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 777.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 241.865 Mflops Seclr4(Backtransform (CPU)) : 0.050 134.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 1.28571 0.71429 0.76190 410 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204961 -3.4183098 -3.4163192 -3.4141614 -3.4120460 -3.4115713 -2.0532751 -2.0436688 -2.0435382 -2.0434541 -2.0433313 -2.0429118 -2.0428373 -2.0426730 -2.0424408 -2.0421631 -2.0419117 -0.7424664 -0.7402985 -0.7307173 -0.2867294 -0.2567263 0.1858568 0.2078237 0.2307002 0.2837798 0.2999970 0.3111656 0.3491064 0.3754386 0.3913465 0.4287847 0.4396725 0.4531165 0.5172917 0.5343824 0.5346421 0.6016851 0.7518365 0.7982535 0.9071494 0.9401204 0.9728251 0.9853642 1.0417478 1.0536128 1.0926858 1.1469370 1.2009468 1.2506293 1.2796224 1.4158559 1.4716940 1.4742987 1.5782723 1.5995962 1.6370931 1.6646664 1.7250875 1.7297259 1.7384326 1.7950152 1.8376576 1.8715004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 958.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 226.444 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.38095 0.80952 411 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183705 -3.4182736 -3.4163277 -3.4162308 -3.4120355 -3.4115908 -2.0536468 -2.0435796 -2.0435165 -2.0434190 -2.0432100 -2.0429546 -2.0429121 -2.0426664 -2.0424430 -2.0421621 -2.0421361 -0.7503867 -0.7314885 -0.7275104 -0.3038554 -0.2559391 0.1675134 0.2078856 0.2444320 0.2766844 0.2986235 0.3110904 0.3602206 0.4059283 0.4148114 0.4168195 0.4189319 0.4319060 0.5158316 0.5951133 0.6238445 0.6469969 0.7558983 0.8178106 0.8652180 0.8927799 0.9474033 0.9484198 1.0311783 1.0403024 1.0828985 1.1075361 1.1284255 1.1814877 1.2814872 1.3476004 1.4326073 1.4841655 1.5582683 1.6022615 1.6057166 1.7062076 1.7162808 1.7569293 1.7940287 1.8576932 1.9019286 1.9159464 1.9373368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 466.816 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.42857 0.80952 412 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184179 -3.4174214 -3.4171853 -3.4161925 -3.4119451 -3.4116781 -2.0535653 -2.0435975 -2.0435246 -2.0434358 -2.0431879 -2.0429352 -2.0429032 -2.0426587 -2.0424197 -2.0421516 -2.0421466 -0.7521493 -0.7310267 -0.7277761 -0.2919851 -0.2607359 0.1585942 0.2026648 0.2515593 0.2808861 0.3005947 0.3087401 0.3698148 0.3961493 0.4092832 0.4120985 0.4144052 0.4308490 0.5186707 0.5919638 0.6238340 0.6352869 0.7459944 0.8178084 0.8742568 0.8807100 0.9388717 0.9525964 1.0366836 1.0380118 1.0887828 1.1205470 1.1513465 1.2232277 1.2978088 1.3340406 1.4338150 1.5072257 1.5270956 1.5957819 1.6398355 1.6831762 1.7027781 1.7238014 1.8041743 1.8562106 1.8923341 1.9137837 1.9733296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 953.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 356.120 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.578 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.47619 0.80952 413 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185114 -3.4181106 -3.4165061 -3.4161080 -3.4118527 -3.4117667 -2.0534678 -2.0436010 -2.0435344 -2.0434348 -2.0431970 -2.0429121 -2.0428962 -2.0426444 -2.0424159 -2.0421565 -2.0420970 -0.7527159 -0.7306494 -0.7289942 -0.2809369 -0.2651876 0.1537318 0.1954232 0.2607781 0.2854468 0.2961122 0.3124590 0.3746776 0.3823396 0.4058875 0.4127171 0.4139011 0.4321300 0.5201546 0.5822555 0.6108352 0.6211514 0.7357447 0.8304127 0.8591851 0.8873211 0.9384690 0.9597203 1.0370496 1.0534815 1.0893373 1.1464712 1.1844016 1.2668341 1.2737773 1.3366498 1.4617542 1.4822158 1.5384108 1.6009616 1.6198794 1.6406630 1.6908380 1.7444221 1.7812563 1.8517641 1.9019008 1.9684264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 336.082 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.600 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.52381 0.80952 414 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189774 -3.4185987 -3.4160278 -3.4156534 -3.4118490 -3.4117668 -2.0533645 -2.0435911 -2.0435408 -2.0434275 -2.0432420 -2.0428926 -2.0428700 -2.0426388 -2.0423971 -2.0421526 -2.0420057 -0.7520622 -0.7310539 -0.7303852 -0.2734148 -0.2674351 0.1555362 0.1889167 0.2663557 0.2891349 0.2919957 0.3153474 0.3706601 0.3730656 0.4020983 0.4163771 0.4199627 0.4356486 0.5148486 0.5742492 0.5833014 0.6108543 0.7291370 0.8381620 0.8515163 0.9057592 0.9356146 0.9814239 1.0368181 1.0695994 1.0930127 1.1715152 1.1933106 1.2534198 1.2878078 1.3773296 1.4444000 1.5004011 1.5511034 1.5624029 1.6005785 1.6572928 1.6884021 1.7500426 1.7849832 1.8355741 1.9169590 1.9323356 1.9764704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.3 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1415.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 240.984 Mflops Seclr4(Backtransform (CPU)) : 0.540 12.096 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 2.2 K= 1.19048 0.57143 0.80952 415 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197061 -3.4186736 -3.4159602 -3.4149384 -3.4119183 -3.4116941 -2.0532676 -2.0435807 -2.0435401 -2.0434101 -2.0432922 -2.0428731 -2.0428180 -2.0426352 -2.0423701 -2.0421293 -2.0419239 -0.7502997 -0.7338046 -0.7302292 -0.2743443 -0.2629637 0.1645273 0.1843301 0.2640412 0.2872837 0.2948247 0.3163434 0.3620287 0.3696802 0.3973910 0.4198620 0.4298789 0.4405873 0.5066701 0.5521266 0.5665382 0.6022285 0.7308183 0.8262090 0.8765519 0.9247094 0.9432933 0.9767656 1.0610172 1.0704466 1.1042134 1.1605283 1.1846412 1.2495159 1.3138432 1.4209821 1.4475485 1.4902041 1.5385831 1.5470894 1.6393873 1.6785033 1.6961468 1.7323718 1.8016243 1.8289450 1.8714306 1.8940236 1.9409278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1071.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 350.013 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.23810 0.61905 0.80952 416 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202328 -3.4187278 -3.4159120 -3.4144246 -3.4119696 -3.4116422 -2.0531919 -2.0436309 -2.0435671 -2.0434203 -2.0433295 -2.0428638 -2.0428074 -2.0426317 -2.0423757 -2.0421287 -2.0418522 -0.7476581 -0.7370515 -0.7301558 -0.2765189 -0.2588512 0.1787108 0.1820676 0.2536893 0.2858365 0.2985015 0.3160975 0.3563014 0.3679560 0.3916456 0.4236046 0.4369555 0.4458104 0.5042728 0.5276757 0.5522388 0.5957404 0.7428789 0.8185084 0.8995088 0.9371961 0.9562335 0.9768870 1.0476761 1.0858756 1.1079310 1.1426004 1.1720024 1.2721187 1.3178078 1.4313336 1.4524880 1.5030517 1.5433933 1.5773209 1.6383326 1.6882931 1.7206568 1.7384877 1.7805211 1.8057187 1.8385886 1.8709147 1.9492140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1497.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 348.979 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.28571 0.66667 0.80952 417 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205100 -3.4187564 -3.4158871 -3.4141575 -3.4119966 -3.4116162 -2.0531515 -2.0436819 -2.0435727 -2.0434394 -2.0433433 -2.0428860 -2.0428311 -2.0426640 -2.0424125 -2.0421608 -2.0418685 -0.7445310 -0.7404620 -0.7301306 -0.2777428 -0.2568455 0.1804243 0.1937156 0.2412735 0.2854956 0.3002902 0.3157951 0.3533706 0.3681507 0.3866592 0.4261224 0.4399733 0.4497825 0.5061145 0.5165106 0.5376925 0.5921452 0.7576563 0.8095838 0.9155820 0.9353631 0.9722211 0.9988487 1.0226921 1.0688821 1.1063429 1.1305455 1.1950838 1.2882527 1.2975661 1.4388881 1.4640231 1.4961694 1.5733847 1.6092330 1.6418605 1.6927531 1.7057870 1.7340182 1.7557410 1.7805162 1.8555004 1.8652744 1.9733473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1445.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 329.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.33333 0.85714 418 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187377 -3.4186535 -3.4159419 -3.4158581 -3.4121200 -3.4115116 -2.0537298 -2.0435845 -2.0435303 -2.0434483 -2.0432602 -2.0429761 -2.0429060 -2.0426715 -2.0424528 -2.0421467 -2.0421181 -0.7477182 -0.7320334 -0.7277812 -0.3162351 -0.2513172 0.1746569 0.2129152 0.2422295 0.2732929 0.2931509 0.3175037 0.3502440 0.4094650 0.4200431 0.4257112 0.4269371 0.4346073 0.5145774 0.5871360 0.6231779 0.6618081 0.7563611 0.8265294 0.8615913 0.9155261 0.9302999 0.9549186 1.0415171 1.0487672 1.0585663 1.1018851 1.1181397 1.1521177 1.2176859 1.3903626 1.4097999 1.4918518 1.5683754 1.6066353 1.6259392 1.6888993 1.6993417 1.7436550 1.7834269 1.8847868 1.9065095 1.9336732 1.9551229 1.9608995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 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) : 0.8 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1138.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 439.132 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.38095 0.85714 419 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187879 -3.4178363 -3.4167659 -3.4158186 -3.4120329 -3.4115936 -2.0536253 -2.0435950 -2.0435258 -2.0434444 -2.0432306 -2.0429621 -2.0429077 -2.0426656 -2.0424430 -2.0421473 -2.0421343 -0.7502626 -0.7313996 -0.7279786 -0.3035073 -0.2550136 0.1660981 0.2120190 0.2402743 0.2769973 0.2977435 0.3132082 0.3597484 0.4023918 0.4146741 0.4190885 0.4196827 0.4313156 0.5131825 0.5931637 0.6136764 0.6503145 0.7564550 0.8242434 0.8727061 0.8998102 0.9390227 0.9452883 1.0391836 1.0419094 1.0660339 1.1044024 1.1384053 1.1891602 1.2829911 1.3448602 1.4374233 1.4709999 1.5660451 1.6115533 1.6249681 1.6774436 1.7266707 1.7656546 1.7864623 1.8625959 1.9012403 1.9131079 1.9431872 1.9936558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2236.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1277.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 436.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.42857 0.85714 420 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188833 -3.4176910 -3.4169216 -3.4157351 -3.4119392 -3.4116817 -2.0535002 -2.0436010 -2.0435232 -2.0434374 -2.0432164 -2.0429283 -2.0429077 -2.0426548 -2.0424174 -2.0421442 -2.0420916 -0.7517560 -0.7308098 -0.7291119 -0.2905807 -0.2585788 0.1573626 0.2031740 0.2499407 0.2814911 0.2983782 0.3138630 0.3670614 0.3891208 0.4085950 0.4148071 0.4187684 0.4301881 0.5136620 0.5851965 0.6027046 0.6344149 0.7481209 0.8290365 0.8739522 0.9008340 0.9315904 0.9481242 1.0404726 1.0495049 1.0701101 1.1223956 1.1794077 1.2456680 1.2954532 1.3321738 1.4333304 1.4905238 1.5233604 1.6087710 1.6385550 1.6906637 1.7153241 1.7334447 1.7853201 1.8607292 1.8982439 1.9376948 1.9733021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1456.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 639.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.930 88.938 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 4.4 K= 1.14286 0.47619 0.85714 421 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189772 -3.4185993 -3.4160280 -3.4156527 -3.4118486 -3.4117677 -2.0533649 -2.0436064 -2.0435359 -2.0434270 -2.0432475 -2.0428863 -2.0428722 -2.0426377 -2.0424080 -2.0421503 -2.0420110 -0.7520774 -0.7310545 -0.7303248 -0.2790087 -0.2616098 0.1536004 0.1927634 0.2610547 0.2853948 0.2956451 0.3178514 0.3689070 0.3765105 0.4025473 0.4170512 0.4183147 0.4321453 0.5100103 0.5749534 0.5854579 0.6150842 0.7398501 0.8416367 0.8482988 0.9145060 0.9327465 0.9836985 1.0348834 1.0576387 1.0803978 1.1502996 1.2060210 1.2675715 1.2836496 1.3564196 1.4596990 1.4895336 1.5300970 1.6008454 1.6214779 1.6415256 1.7191907 1.7501657 1.7657221 1.8446925 1.9098145 1.9686779 1.9935622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.640 96.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 169.849 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 4.7 K= 1.19048 0.52381 0.85714 422 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194076 -3.4190607 -3.4155797 -3.4152364 -3.4118447 -3.4117679 -2.0532332 -2.0436068 -2.0435493 -2.0434239 -2.0433027 -2.0428536 -2.0428147 -2.0426348 -2.0423750 -2.0421149 -2.0419082 -0.7512453 -0.7336531 -0.7299706 -0.2705781 -0.2632564 0.1567918 0.1842408 0.2667224 0.2880722 0.2930482 0.3214647 0.3657046 0.3674271 0.3963879 0.4186705 0.4251419 0.4360877 0.5014017 0.5563682 0.5687655 0.5998110 0.7378872 0.8300781 0.8641681 0.9204045 0.9476255 1.0035434 1.0455918 1.0571916 1.0995130 1.1672229 1.1879943 1.2538200 1.3156035 1.4132337 1.4428092 1.5198486 1.5660772 1.5717058 1.5979754 1.6513160 1.6943154 1.7435643 1.7828526 1.8287075 1.9154041 1.9252840 1.9510927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1219.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1828.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 348.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.23810 0.57143 0.85714 423 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200442 -3.4191277 -3.4155219 -3.4146170 -3.4119039 -3.4117049 -2.0531215 -2.0436112 -2.0435811 -2.0434143 -2.0433369 -2.0428461 -2.0428110 -2.0426306 -2.0423668 -2.0421334 -2.0418269 -0.7494037 -0.7367243 -0.7297433 -0.2684442 -0.2607888 0.1665047 0.1784130 0.2629202 0.2882803 0.2946690 0.3231546 0.3602435 0.3638430 0.3898553 0.4206644 0.4336809 0.4408712 0.4945810 0.5290284 0.5557748 0.5895070 0.7470623 0.8223399 0.8928831 0.9267872 0.9601307 0.9894380 1.0513914 1.0766068 1.1157684 1.1555751 1.1638943 1.2755792 1.3352208 1.4407995 1.4559771 1.5221685 1.5593335 1.5690008 1.6483485 1.6697064 1.6912283 1.7295743 1.7873465 1.8109759 1.8591209 1.8961342 1.9499387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1254.165 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1755.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 254.468 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 1.28571 0.61905 0.85714 424 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204515 -3.4191697 -3.4154858 -3.4142230 -3.4119436 -3.4116652 -2.0530482 -2.0436728 -2.0435961 -2.0434362 -2.0433606 -2.0428575 -2.0428109 -2.0426501 -2.0424008 -2.0421480 -2.0418226 -0.7468025 -0.7400382 -0.7296232 -0.2690868 -0.2576197 0.1750458 0.1793324 0.2530290 0.2873121 0.2979792 0.3232728 0.3570059 0.3628967 0.3836501 0.4235010 0.4391957 0.4453870 0.4941570 0.5074290 0.5417088 0.5831896 0.7630860 0.8189374 0.9192421 0.9284803 0.9691872 0.9892219 1.0297031 1.0777232 1.1163701 1.1335719 1.1890455 1.3119924 1.3227951 1.4435146 1.4605092 1.5227097 1.5714902 1.6082655 1.6438466 1.6947679 1.7054463 1.7471539 1.7598892 1.7810742 1.8472666 1.8838681 1.9524153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1236.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1731.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 368.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.623 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.33333 0.66667 0.85714 425 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205912 -3.4191840 -3.4154732 -3.4140872 -3.4119565 -3.4116500 -2.0530218 -2.0436703 -2.0435899 -2.0434221 -2.0433606 -2.0428614 -2.0428192 -2.0426327 -2.0424017 -2.0421570 -2.0418004 -0.7443553 -0.7427163 -0.7295847 -0.2694097 -0.2565101 0.1740734 0.1861528 0.2470104 0.2869138 0.2993135 0.3231157 0.3559987 0.3630581 0.3808007 0.4249021 0.4410387 0.4476746 0.4945061 0.5002856 0.5346768 0.5810365 0.7719989 0.8171558 0.9229169 0.9326927 0.9779230 1.0037905 1.0093268 1.0591988 1.1182909 1.1298372 1.2120371 1.3049792 1.3290164 1.4453182 1.4645087 1.5118351 1.5903740 1.6200576 1.6521556 1.6968506 1.7252342 1.7264354 1.7413072 1.7834407 1.8605497 1.8807875 1.9474956 1.9997258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1160.188 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1856.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 233.497 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.28571 0.90476 426 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190708 -3.4190021 -3.4155853 -3.4155186 -3.4121970 -3.4114383 -2.0538293 -2.0435556 -2.0435179 -2.0434491 -2.0432972 -2.0430492 -2.0429087 -2.0426846 -2.0424663 -2.0421519 -2.0421052 -0.7444869 -0.7326904 -0.7281037 -0.3285744 -0.2477927 0.1744400 0.2167742 0.2507573 0.2706987 0.2893500 0.3235820 0.3410436 0.4131282 0.4215607 0.4355157 0.4362551 0.4391389 0.5198698 0.5729628 0.6310586 0.6756859 0.7436575 0.8347535 0.8657074 0.9108009 0.9347071 0.9592345 1.0284738 1.0516182 1.0665820 1.0950591 1.1294257 1.1386783 1.1511955 1.3549382 1.4427158 1.5281384 1.5343385 1.6198246 1.6372092 1.6525395 1.7117561 1.7121011 1.7481236 1.8544380 1.9141879 1.9388888 1.9598366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1325.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1988.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 353.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 351.787 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.33333 0.90476 427 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191244 -3.4182388 -3.4163561 -3.4154775 -3.4121158 -3.4115151 -2.0537088 -2.0435876 -2.0435288 -2.0434494 -2.0432666 -2.0429894 -2.0429082 -2.0426758 -2.0424545 -2.0421591 -2.0421254 -0.7476050 -0.7319388 -0.7282596 -0.3157390 -0.2504897 0.1732566 0.2169302 0.2381635 0.2738804 0.2922651 0.3191376 0.3500386 0.4079234 0.4181567 0.4270691 0.4279928 0.4337656 0.5133751 0.5833463 0.6155078 0.6639447 0.7583373 0.8329199 0.8698073 0.9182605 0.9251140 0.9525224 1.0349809 1.0501759 1.0550742 1.0859732 1.1428749 1.1611380 1.2187372 1.3893802 1.4001634 1.4866920 1.5843483 1.6108665 1.6356062 1.6649839 1.7098119 1.7558775 1.7804876 1.8939239 1.8945976 1.9119218 1.9544692 1.9729043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1600.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 431.901 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.421 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.38095 0.90476 428 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192195 -3.4173443 -3.4172623 -3.4153968 -3.4120235 -3.4116003 -2.0535616 -2.0435936 -2.0435262 -2.0434314 -2.0432460 -2.0429676 -2.0429063 -2.0426577 -2.0424326 -2.0421298 -2.0420885 -0.7498923 -0.7311722 -0.7293354 -0.3017364 -0.2531110 0.1639837 0.2140392 0.2373699 0.2783356 0.2961163 0.3171765 0.3583228 0.3961993 0.4120729 0.4202307 0.4254016 0.4297394 0.5112565 0.5824800 0.5979914 0.6488384 0.7594247 0.8328971 0.8862015 0.9120623 0.9274302 0.9300506 1.0256346 1.0561906 1.0672635 1.1032080 1.1774476 1.2151462 1.2883645 1.3338985 1.4299380 1.4430028 1.5640412 1.6232308 1.6451083 1.6543127 1.7551712 1.7809942 1.7854375 1.8670987 1.8997277 1.9123397 1.9426472 1.9692068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1542.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 388.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.42857 0.90476 429 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193164 -3.4181911 -3.4164305 -3.4153136 -3.4119305 -3.4116877 -2.0533988 -2.0436076 -2.0435321 -2.0434291 -2.0432710 -2.0428815 -2.0428727 -2.0426496 -2.0423992 -2.0421285 -2.0420149 -0.7511357 -0.7311886 -0.7304776 -0.2881307 -0.2553522 0.1558814 0.1999757 0.2509181 0.2827643 0.2977782 0.3188168 0.3633720 0.3828536 0.4047336 0.4177921 0.4218781 0.4306335 0.5081007 0.5734322 0.5830878 0.6272397 0.7526835 0.8366201 0.8617877 0.9131548 0.9352134 0.9612579 1.0225993 1.0700685 1.0766953 1.1313310 1.2180558 1.2655641 1.2899233 1.3365094 1.4314526 1.4630995 1.5167740 1.6145824 1.6362717 1.6977660 1.7377672 1.7564295 1.7781281 1.8561943 1.9058845 1.9588023 1.9662102 1.9944612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1033.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 391.629 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.375 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.47619 0.90476 430 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194079 -3.4190606 -3.4155804 -3.4152365 -3.4118436 -3.4117695 -2.0532338 -2.0436160 -2.0435548 -2.0434298 -2.0433123 -2.0428538 -2.0428261 -2.0426320 -2.0423881 -2.0421269 -2.0419064 -0.7512606 -0.7336552 -0.7299130 -0.2764166 -0.2570139 0.1534283 0.1869890 0.2629772 0.2861336 0.2961364 0.3237680 0.3633236 0.3716014 0.3970707 0.4186836 0.4216700 0.4338099 0.5000065 0.5579037 0.5710261 0.6034756 0.7479826 0.8353501 0.8519881 0.9146278 0.9473335 1.0059080 1.0322030 1.0639485 1.0965751 1.1606541 1.2098337 1.2643820 1.3076595 1.3851287 1.4423422 1.4979698 1.5255696 1.6070575 1.6313545 1.6466168 1.7241229 1.7502653 1.7741869 1.8379552 1.9267746 1.9447884 1.9768589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 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) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1347.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 348.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.23810 0.52381 0.90476 431 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197919 -3.4194849 -3.4151719 -3.4148680 -3.4118382 -3.4117706 -2.0530851 -2.0436224 -2.0435762 -2.0434243 -2.0433578 -2.0428262 -2.0428026 -2.0426297 -2.0423769 -2.0421262 -2.0418165 -0.7503221 -0.7365510 -0.7295014 -0.2677963 -0.2578721 0.1577222 0.1771369 0.2676272 0.2891161 0.2936293 0.3286512 0.3601131 0.3644549 0.3893893 0.4178997 0.4294740 0.4375142 0.4902049 0.5335100 0.5594021 0.5859932 0.7532162 0.8226817 0.8787395 0.9191574 0.9516458 1.0196569 1.0495640 1.0602435 1.1277186 1.1609375 1.1770652 1.2715864 1.3440555 1.4233741 1.4463205 1.5419910 1.5835084 1.5896832 1.6004308 1.6569825 1.6863572 1.7356720 1.7778033 1.8264601 1.9087654 1.9271028 1.9506032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 555.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 162.565 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 1.28571 0.57143 0.90476 432 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203211 -3.4195413 -3.4151251 -3.4143558 -3.4118881 -3.4117172 -2.0529736 -2.0436611 -2.0436278 -2.0434256 -2.0433813 -2.0428390 -2.0428100 -2.0426340 -2.0423955 -2.0421445 -2.0417740 -0.7484840 -0.7396787 -0.7292407 -0.2632401 -0.2573668 0.1669689 0.1707502 0.2631132 0.2895537 0.2951466 0.3308610 0.3569928 0.3620787 0.3820797 0.4201619 0.4367518 0.4414420 0.4842903 0.5074013 0.5460430 0.5758467 0.7682041 0.8205592 0.9117267 0.9238386 0.9544126 0.9978147 1.0434812 1.0752918 1.1305137 1.1495773 1.1813688 1.3162293 1.3487714 1.4188874 1.4797087 1.5498550 1.5799212 1.6003063 1.6526333 1.6724240 1.6857638 1.7275590 1.7751565 1.7992637 1.8608448 1.9136965 1.9514229 1.9946111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 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) 62 Time for los (hamilt) : 0.2 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 738.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 237.678 Mflops Seclr4(Backtransform (CPU)) : 0.040 167.380 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.33333 0.61905 0.90476 433 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205984 -3.4195699 -3.4151005 -3.4140884 -3.4119140 -3.4116896 -2.0529135 -2.0436818 -2.0436159 -2.0434203 -2.0433905 -2.0428323 -2.0427977 -2.0426316 -2.0423926 -2.0421519 -2.0417524 -0.7460256 -0.7427703 -0.7291164 -0.2621076 -0.2560654 0.1676399 0.1756147 0.2562869 0.2882736 0.2980105 0.3310340 0.3555565 0.3622674 0.3770252 0.4235275 0.4411233 0.4446552 0.4835224 0.4887699 0.5361136 0.5711584 0.7807364 0.8253749 0.9208555 0.9376539 0.9595180 0.9942582 1.0174744 1.0657588 1.1218721 1.1442654 1.2239719 1.3245472 1.3598591 1.4186840 1.4806348 1.5374447 1.5953761 1.6235822 1.6438741 1.6974416 1.7210873 1.7446923 1.7550456 1.7829058 1.8580402 1.9036352 1.9297487 1.9739233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1392.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 407.978 Mflops Seclr4(Backtransform (CPU)) : 0.020 351.787 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.23810 0.95238 434 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193634 -3.4193124 -3.4152680 -3.4152166 -3.4122666 -3.4113738 -2.0539383 -2.0435210 -2.0435101 -2.0434546 -2.0433684 -2.0430924 -2.0429226 -2.0426917 -2.0424910 -2.0421429 -2.0420860 -0.7409590 -0.7334020 -0.7284473 -0.3401361 -0.2452988 0.1658961 0.2264197 0.2582443 0.2688577 0.2924473 0.3290971 0.3327742 0.4164842 0.4215459 0.4436174 0.4455527 0.4463713 0.5315741 0.5582207 0.6419638 0.6890944 0.7240265 0.8415795 0.8620666 0.8958991 0.9472444 0.9595545 1.0010502 1.0589368 1.0794913 1.0968993 1.1125370 1.1262906 1.1596517 1.3116119 1.4771164 1.4901279 1.5630710 1.5928422 1.6236677 1.6269702 1.7003731 1.7019546 1.7461206 1.8052014 1.9393395 1.9482848 1.9625144 1.9970410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 999.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 327.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.519 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.28571 0.95238 435 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194187 -3.4186186 -3.4159678 -3.4151757 -3.4121923 -3.4114426 -2.0538093 -2.0435654 -2.0435240 -2.0434535 -2.0433052 -2.0430308 -2.0429046 -2.0426820 -2.0424704 -2.0421544 -2.0421144 -0.7443865 -0.7325938 -0.7285929 -0.3278802 -0.2471461 0.1739615 0.2178208 0.2491306 0.2715394 0.2876877 0.3250728 0.3410005 0.4126744 0.4200957 0.4354124 0.4360739 0.4391819 0.5196950 0.5690322 0.6232672 0.6768772 0.7485745 0.8415979 0.8697062 0.9071298 0.9344750 0.9602080 1.0176464 1.0541845 1.0681875 1.0773316 1.1429653 1.1547713 1.1593602 1.3470421 1.4339299 1.5200016 1.5478686 1.6234019 1.6352900 1.6712812 1.6963523 1.7228471 1.7477662 1.8402536 1.9110953 1.9336365 1.9800709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1021.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 317.120 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.33333 0.95238 436 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195123 -3.4177649 -3.4168335 -3.4150998 -3.4121038 -3.4115241 -2.0536471 -2.0435908 -2.0435293 -2.0434341 -2.0432704 -2.0429690 -2.0429033 -2.0426680 -2.0424331 -2.0421213 -2.0421062 -0.7472674 -0.7317004 -0.7296443 -0.3135479 -0.2489337 0.1709271 0.2217224 0.2322529 0.2758609 0.2905712 0.3223072 0.3493947 0.4033727 0.4154548 0.4274236 0.4311284 0.4325271 0.5136326 0.5713070 0.6018072 0.6623882 0.7642478 0.8411513 0.8872798 0.9098169 0.9267310 0.9322530 1.0103407 1.0586005 1.0704487 1.0929279 1.1822748 1.1888250 1.2262911 1.3672964 1.3876452 1.4610996 1.6025840 1.6201816 1.6372582 1.6411186 1.7397531 1.7794800 1.7910731 1.8610731 1.8810754 1.9176145 1.9634371 1.9835536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 329.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1483.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 265.761 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.157 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.38095 0.95238 437 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196099 -3.4177624 -3.4168515 -3.4150188 -3.4120100 -3.4116112 -2.0534624 -2.0436071 -2.0435293 -2.0434302 -2.0432937 -2.0429193 -2.0428698 -2.0426585 -2.0424151 -2.0421163 -2.0420483 -0.7493085 -0.7314441 -0.7308271 -0.2986551 -0.2503672 0.1612489 0.2104843 0.2387448 0.2807208 0.2960312 0.3209037 0.3563011 0.3902806 0.4080645 0.4218254 0.4248889 0.4321371 0.5094588 0.5661416 0.5843706 0.6417342 0.7646662 0.8371669 0.8774312 0.9085250 0.9317435 0.9368077 1.0105170 1.0698582 1.0917859 1.1209577 1.2204517 1.2438704 1.2987675 1.3154034 1.4117353 1.4141747 1.5455539 1.6255404 1.6432154 1.6821518 1.7643773 1.8022814 1.8125067 1.8523461 1.8922765 1.9153137 1.9510126 1.9711500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1012.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 225.107 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.19048 0.42857 0.95238 438 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197066 -3.4186736 -3.4159614 -3.4149390 -3.4119188 -3.4116957 -2.0532697 -2.0436159 -2.0435478 -2.0434372 -2.0433253 -2.0428660 -2.0428602 -2.0426500 -2.0423928 -2.0421327 -2.0419447 -0.7503429 -0.7338111 -0.7300591 -0.2847956 -0.2513003 0.1541535 0.1928703 0.2543208 0.2850577 0.2986460 0.3236074 0.3595175 0.3775912 0.3993671 0.4188486 0.4209838 0.4343054 0.5019571 0.5555896 0.5726339 0.6140848 0.7599316 0.8416047 0.8434935 0.9099674 0.9391549 0.9777161 1.0307989 1.0868243 1.0996478 1.1525639 1.2399290 1.2730119 1.2933800 1.3534503 1.4266275 1.4335219 1.5086530 1.6251674 1.6439933 1.7075901 1.7439413 1.7513127 1.8038891 1.8502900 1.9191204 1.9411168 1.9597336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 989.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 314.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.23810 0.47619 0.95238 439 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197931 -3.4194838 -3.4151726 -3.4148682 -3.4118363 -3.4117718 -2.0530862 -2.0436263 -2.0435709 -2.0434299 -2.0433725 -2.0428191 -2.0428120 -2.0426216 -2.0423770 -2.0421199 -2.0418296 -0.7503367 -0.7365531 -0.7294487 -0.2733520 -0.2517382 0.1530393 0.1785632 0.2657928 0.2884302 0.2966900 0.3307569 0.3584678 0.3678017 0.3904689 0.4150035 0.4255129 0.4369701 0.4909051 0.5384382 0.5625572 0.5874776 0.7609438 0.8217095 0.8639871 0.9149235 0.9360654 1.0194754 1.0545297 1.0722016 1.1286554 1.1718206 1.2014051 1.2705563 1.3345045 1.4093100 1.4180184 1.5112012 1.5252265 1.6297340 1.6441329 1.6544710 1.7122510 1.7369983 1.7849134 1.8450805 1.9199477 1.9538903 1.9646967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 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) 62 Time for los (hamilt) : 0.2 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 414.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 413.268 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.709 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 1.28571 0.52381 0.95238 440 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201226 -3.4198612 -3.4148128 -3.4145536 -3.4118308 -3.4117725 -2.0529347 -2.0436427 -2.0436189 -2.0434188 -2.0434062 -2.0428120 -2.0427927 -2.0426193 -2.0423739 -2.0421327 -2.0417468 -0.7493731 -0.7394833 -0.7290181 -0.2651840 -0.2517915 0.1578527 0.1683121 0.2690122 0.2918124 0.2936378 0.3370162 0.3555449 0.3631089 0.3819733 0.4150939 0.4328764 0.4395573 0.4806400 0.5133088 0.5503530 0.5708697 0.7729641 0.8158439 0.8955163 0.9200972 0.9357996 1.0271526 1.0522662 1.0658081 1.1563628 1.1651709 1.1774237 1.3083990 1.3597788 1.4001457 1.4712278 1.5586013 1.5977320 1.6046894 1.6233894 1.6696379 1.6753667 1.7228046 1.7756497 1.8282673 1.9061930 1.9264293 1.9577685 1.9833942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 899.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 269.682 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.33333 0.57143 0.95238 441 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205312 -3.4199048 -3.4147770 -3.4141605 -3.4118694 -3.4117326 -2.0528357 -2.0436823 -2.0436653 -2.0434274 -2.0434214 -2.0428064 -2.0427973 -2.0426330 -2.0423887 -2.0421528 -2.0417129 -0.7476224 -0.7424061 -0.7287665 -0.2605036 -0.2516281 0.1622333 0.1652928 0.2653340 0.2900640 0.2965765 0.3387432 0.3534086 0.3636002 0.3751493 0.4199918 0.4394414 0.4419981 0.4742506 0.4877362 0.5391673 0.5631093 0.7851466 0.8251348 0.9192531 0.9325067 0.9399501 0.9975853 1.0362335 1.0655829 1.1296109 1.1644563 1.2246602 1.3501416 1.3683347 1.3964422 1.4946850 1.5633348 1.5945149 1.6244367 1.6400273 1.6896367 1.6918632 1.7348532 1.7696879 1.8082041 1.8674904 1.9280414 1.9304471 1.9552059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 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) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 857.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 267.979 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.765 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.38095 0.61905 0.95238 442 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206710 -3.4199198 -3.4147640 -3.4140263 -3.4118826 -3.4117183 -2.0528023 -2.0436792 -2.0436500 -2.0434248 -2.0434134 -2.0428109 -2.0427607 -2.0426449 -2.0423847 -2.0421564 -2.0417159 -0.7456791 -0.7447368 -0.7286836 -0.2590278 -0.2515102 0.1602300 0.1691029 0.2625344 0.2890213 0.2982031 0.3386233 0.3527954 0.3645756 0.3723699 0.4242098 0.4424780 0.4433160 0.4727606 0.4746288 0.5345827 0.5608328 0.7881650 0.8362586 0.9172459 0.9372316 0.9570061 0.9920333 1.0102020 1.0640165 1.1213947 1.1665031 1.2542141 1.3331292 1.3961411 1.4034768 1.4880954 1.5533635 1.6058441 1.6156825 1.6407642 1.7048520 1.7365537 1.7440663 1.7592742 1.8059131 1.8643309 1.8983841 1.9288586 1.9363776 1.9842750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4683.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1221.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 343.745 Mflops Seclr4(Backtransform (CPU)) : 0.170 41.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.19048 1.00000 443 MATRIX SIZE 655 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4196134 -3.4195769 -3.4149962 -3.4149614 -3.4123273 -3.4113190 -2.0540464 -2.0435043 -2.0434863 -2.0434511 -2.0434065 -2.0431042 -2.0429454 -2.0427137 -2.0425147 -2.0421401 -2.0421378 -0.7374430 -0.7341054 -0.7287831 -0.3502771 -0.2437679 0.1551255 0.2384888 0.2582829 0.2676646 0.3046412 0.3255815 0.3338659 0.4191159 0.4208035 0.4507312 0.4536590 0.4560294 0.5445023 0.5489963 0.6537980 0.7016457 0.7040581 0.8391458 0.8465311 0.8904340 0.9533893 0.9545039 0.9722189 1.0352404 1.0776035 1.1125031 1.1355443 1.1396902 1.1870583 1.2795826 1.4579965 1.4845904 1.5455363 1.5538924 1.5874653 1.6152873 1.6885425 1.7165432 1.7262899 1.8267243 1.9359962 1.9510559 1.9774560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 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) 62 Time for los (hamilt) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1160.188 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 679.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.630 102.276 Mflops Seclr4(Backtransform (CPU)) : 0.020 351.787 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 4.1 K= 1.04762 0.23810 1.00000 444 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196654 -3.4189688 -3.4156093 -3.4149215 -3.4122623 -3.4113786 -2.0539189 -2.0435197 -2.0435044 -2.0434384 -2.0433682 -2.0430476 -2.0429153 -2.0427094 -2.0424873 -2.0421372 -2.0420966 -0.7408747 -0.7333079 -0.7289491 -0.3391974 -0.2449304 0.1664328 0.2255992 0.2585120 0.2699028 0.2891970 0.3305657 0.3328620 0.4163831 0.4207673 0.4433182 0.4433873 0.4474609 0.5320849 0.5549492 0.6318192 0.6892216 0.7333071 0.8482027 0.8594279 0.8966361 0.9433924 0.9621778 0.9992296 1.0624779 1.0702729 1.0926011 1.0997422 1.1462728 1.1819539 1.3027475 1.4590445 1.5195655 1.5266987 1.6229884 1.6268325 1.6338093 1.6996113 1.7027028 1.7407778 1.7916585 1.9244608 1.9636488 1.9869074 1.9966159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 2.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3136.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 455.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 177.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.538 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.0, HORB = 0.0, DIAG = 2.8 K= 1.09524 0.28571 1.00000 445 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4197519 -3.4181754 -3.4164150 -3.4148520 -3.4121806 -3.4114541 -2.0537510 -2.0435482 -2.0435224 -2.0434600 -2.0433357 -2.0430142 -2.0428934 -2.0427000 -2.0424820 -2.0421360 -2.0421304 -0.7440912 -0.7323473 -0.7300114 -0.3252315 -0.2460397 0.1733760 0.2186524 0.2458806 0.2740101 0.2844909 0.3278895 0.3408814 0.4098558 0.4180745 0.4348108 0.4350712 0.4396427 0.5212782 0.5588685 0.6070685 0.6749878 0.7608880 0.8512371 0.8731481 0.9030164 0.9323252 0.9463937 1.0002133 1.0648158 1.0698167 1.0844451 1.1592036 1.1806474 1.1971343 1.3231420 1.4188076 1.4805534 1.5809308 1.6275772 1.6320378 1.6705703 1.7099202 1.7410222 1.7635339 1.8110729 1.8820830 1.9692157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 830.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 272.664 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.095 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.33333 1.00000 446 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198498 -3.4173221 -3.4172817 -3.4147733 -3.4120839 -3.4115386 -2.0535510 -2.0435853 -2.0435154 -2.0434294 -2.0432956 -2.0429507 -2.0428580 -2.0426468 -2.0424333 -2.0421359 -2.0420564 -0.7467367 -0.7317954 -0.7313373 -0.3097797 -0.2467967 0.1677388 0.2238023 0.2274025 0.2790329 0.2906129 0.3250078 0.3485467 0.3982761 0.4118215 0.4276681 0.4277848 0.4357307 0.5144637 0.5568278 0.5870813 0.6561056 0.7724805 0.8433800 0.8878659 0.9020739 0.9148492 0.9323935 1.0037098 1.0696231 1.1003784 1.1157022 1.2183322 1.2230188 1.2429983 1.3301909 1.3783557 1.4257510 1.5752264 1.6337813 1.6370513 1.6632583 1.7648790 1.8071873 1.8225293 1.8286233 1.8613718 1.9278786 1.9824801 1.9890789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 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) : 0.2 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1692.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 405.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.705 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.38095 1.00000 447 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199517 -3.4182544 -3.4163722 -3.4146936 -3.4119905 -3.4116265 -2.0533367 -2.0436218 -2.0435391 -2.0434415 -2.0433523 -2.0429051 -2.0428620 -2.0426398 -2.0424129 -2.0421491 -2.0419748 -0.7485632 -0.7341043 -0.7303934 -0.2944401 -0.2470394 0.1581135 0.2018736 0.2436380 0.2841051 0.2979926 0.3237634 0.3541539 0.3851444 0.4028934 0.4196828 0.4234004 0.4361644 0.5066924 0.5506935 0.5739420 0.6286867 0.7719207 0.8397674 0.8498559 0.9031325 0.9288615 0.9496773 1.0318961 1.0870296 1.1245714 1.1479685 1.2584083 1.2670534 1.2923255 1.3154659 1.3821252 1.3929282 1.5246804 1.6308281 1.6503258 1.7092430 1.7590455 1.8108484 1.8389119 1.8443785 1.9083418 1.9123253 1.9565645 1.9807676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1788.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 452.888 Mflops Seclr4(Backtransform (CPU)) : 0.470 14.384 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.4 K= 1.23810 0.42857 1.00000 448 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200451 -3.4191267 -3.4155236 -3.4146189 -3.4119034 -3.4117068 -2.0531252 -2.0436533 -2.0435641 -2.0434525 -2.0433931 -2.0428371 -2.0428299 -2.0426306 -2.0423855 -2.0421475 -2.0418693 -0.7494461 -0.7367304 -0.7295900 -0.2807855 -0.2467858 0.1523017 0.1831185 0.2588888 0.2884502 0.2998864 0.3291571 0.3560819 0.3733940 0.3930391 0.4130043 0.4236418 0.4379350 0.4952341 0.5407569 0.5648949 0.5959614 0.7703644 0.8211892 0.8519108 0.9110845 0.9210830 0.9896952 1.0663105 1.0985926 1.1379223 1.1761649 1.2337672 1.2755693 1.3096790 1.3774987 1.3925390 1.4401267 1.5057334 1.6398541 1.6611783 1.7186887 1.7302780 1.7398207 1.8205655 1.8640530 1.8951998 1.9526139 1.9798045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1527.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 389.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.28571 0.47619 1.00000 449 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201238 -3.4198603 -3.4148125 -3.4145546 -3.4118295 -3.4117742 -2.0529354 -2.0436616 -2.0436030 -2.0434309 -2.0434244 -2.0428053 -2.0428002 -2.0426201 -2.0423616 -2.0421214 -2.0417412 -0.7493864 -0.7394847 -0.7289743 -0.2700542 -0.2462180 0.1523624 0.1686694 0.2687733 0.2920342 0.2965578 0.3394225 0.3546753 0.3651546 0.3834259 0.4097389 0.4283725 0.4398831 0.4825048 0.5226727 0.5543895 0.5695431 0.7777545 0.8090731 0.8780701 0.9136623 0.9230900 1.0222185 1.0730334 1.0804431 1.1676513 1.1829816 1.1939989 1.2973394 1.3375460 1.3998568 1.4395008 1.5255615 1.5277011 1.6503777 1.6620791 1.6702063 1.6983888 1.7226898 1.7889684 1.8506511 1.9070855 1.9482282 1.9774859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1435.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 331.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.33333 0.52381 1.00000 450 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203908 -3.4201802 -3.4145091 -3.4143001 -3.4118235 -3.4117769 -2.0527957 -2.0436704 -2.0436646 -2.0434443 -2.0434196 -2.0427914 -2.0427851 -2.0426378 -2.0423843 -2.0421374 -2.0417240 -0.7484826 -0.7421922 -0.7285659 -0.2628886 -0.2456091 0.1569389 0.1589664 0.2710518 0.2925502 0.2957091 0.3455808 0.3523785 0.3635780 0.3750591 0.4128087 0.4355107 0.4413995 0.4715157 0.4950851 0.5429372 0.5569795 0.7870381 0.8172999 0.9077471 0.9142191 0.9365047 1.0203052 1.0550922 1.0581322 1.1454504 1.1854200 1.2231552 1.3483340 1.3564917 1.4003686 1.4875710 1.5623823 1.6018087 1.6160891 1.6561578 1.6582743 1.6884519 1.7283322 1.7776187 1.8345998 1.9047766 1.9055122 1.9445338 1.9760214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1360.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 337.876 Mflops Seclr4(Backtransform (CPU)) : 0.010 679.663 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.38095 0.57143 1.00000 451 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206680 -3.4202099 -3.4144850 -3.4140341 -3.4118507 -3.4117493 -2.0527211 -2.0436917 -2.0436771 -2.0434476 -2.0434329 -2.0427843 -2.0427469 -2.0426494 -2.0424037 -2.0421479 -2.0416957 -0.7468991 -0.7446729 -0.7283645 -0.2593684 -0.2452244 0.1541202 0.1616877 0.2691866 0.2901068 0.2983908 0.3456611 0.3511482 0.3661179 0.3698200 0.4224800 0.4419338 0.4420058 0.4640003 0.4705460 0.5355227 0.5525491 0.7878469 0.8404414 0.9052675 0.9419405 0.9519244 0.9916458 1.0199030 1.0636100 1.1219402 1.1910141 1.2607075 1.3499475 1.3905176 1.4216725 1.4947156 1.5673294 1.5949411 1.6259586 1.6346113 1.6986671 1.7145934 1.7496766 1.7677626 1.8357811 1.8705099 1.8998959 1.9049612 1.9507331 1.9806471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1497.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 190.184 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 2.1 K= 0.28571 0.28571 0.28571 452 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204944 -3.4183077 -3.4163209 -3.4141604 -3.4120449 -3.4115731 -2.0532773 -2.0435830 -2.0435242 -2.0434866 -2.0434087 -2.0428999 -2.0428093 -2.0426762 -2.0424519 -2.0421595 -2.0419117 -0.7425878 -0.7402497 -0.7304401 -0.2978772 -0.2426861 0.1647998 0.2031953 0.2371232 0.2878400 0.2971922 0.3245159 0.3460278 0.3918375 0.3933897 0.4215896 0.4289884 0.4393598 0.5137176 0.5343602 0.5697211 0.6073908 0.8020958 0.8282319 0.8419277 0.8645954 0.9243036 0.9486970 1.0789221 1.1314667 1.1675885 1.2108581 1.2288544 1.2664426 1.2680305 1.2933039 1.3367063 1.3684601 1.5866128 1.6154133 1.6444852 1.7264503 1.7283309 1.7438458 1.8814203 1.8951574 1.9111318 1.9610104 1.9728026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.780 152.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 475.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 2.6 K= 0.33333 0.33333 0.28571 453 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205903 -3.4191832 -3.4154743 -3.4140880 -3.4119575 -3.4116526 -2.0530233 -2.0436360 -2.0435655 -2.0434968 -2.0434221 -2.0428716 -2.0428055 -2.0426684 -2.0424386 -2.0421794 -2.0417935 -0.7444829 -0.7426481 -0.7294005 -0.2829646 -0.2401558 0.1554118 0.1796667 0.2538481 0.2929047 0.3016185 0.3302304 0.3502156 0.3803729 0.3830723 0.4102619 0.4256159 0.4407796 0.4955931 0.5342226 0.5591071 0.5730222 0.8077706 0.8163602 0.8427158 0.8582130 0.9340583 0.9718205 1.1017223 1.1437744 1.2053773 1.2303704 1.2577257 1.2732124 1.2878567 1.2913948 1.3761964 1.3770544 1.5658407 1.6534567 1.6734666 1.6969935 1.7259555 1.7941354 1.8585855 1.9166988 1.9242820 1.9247263 1.9709141 1.9801021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1684.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 374.425 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.38095 0.28571 454 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206713 -3.4199195 -3.4147644 -3.4140261 -3.4118837 -3.4117209 -2.0528013 -2.0436698 -2.0436423 -2.0434975 -2.0434435 -2.0428185 -2.0427960 -2.0426677 -2.0424281 -2.0421669 -2.0416820 -0.7457999 -0.7446517 -0.7285874 -0.2711598 -0.2372289 0.1499292 0.1612332 0.2672115 0.2969982 0.2984252 0.3451578 0.3516446 0.3709167 0.3753943 0.4027765 0.4258372 0.4423311 0.4785354 0.5280453 0.5339111 0.5538214 0.7976437 0.8223028 0.8579101 0.8663216 0.9532913 0.9883668 1.0872228 1.1306541 1.1764491 1.2426739 1.2694824 1.2908889 1.3366009 1.3397120 1.4096490 1.4548970 1.5608076 1.6642019 1.6976241 1.6999575 1.7269043 1.7805065 1.8432895 1.8626980 1.8889480 1.9126797 1.9395411 1.9764052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1731.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 449.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.811 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.42857 0.42857 0.28571 455 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207289 -3.4204500 -3.4142539 -3.4139814 -3.4118293 -3.4117686 -2.0526363 -2.0436805 -2.0436390 -2.0434880 -2.0434406 -2.0427742 -2.0427453 -2.0426454 -2.0423872 -2.0421921 -2.0416308 -0.7465984 -0.7460881 -0.7280337 -0.2635487 -0.2342307 0.1480936 0.1485921 0.2749542 0.2951538 0.2997718 0.3505137 0.3596094 0.3642463 0.3696580 0.4056153 0.4299973 0.4435713 0.4629117 0.4905918 0.5336221 0.5417771 0.7927405 0.8366524 0.8691640 0.8860890 0.9802087 0.9932902 1.0616255 1.0999406 1.1245074 1.2577897 1.2768364 1.3282852 1.3721449 1.4060463 1.4550129 1.5431173 1.5664588 1.6393308 1.6918745 1.7034440 1.7316158 1.7563299 1.8058832 1.8150969 1.8683868 1.9097660 1.9250103 1.9914213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1409.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 490.118 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.577 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.47619 0.28571 456 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207592 -3.4207283 -3.4139877 -3.4139571 -3.4118014 -3.4117931 -2.0525469 -2.0436938 -2.0436636 -2.0434812 -2.0434215 -2.0427550 -2.0427359 -2.0426323 -2.0423861 -2.0422198 -2.0415697 -0.7469668 -0.7468379 -0.7277563 -0.2600524 -0.2321918 0.1421700 0.1480552 0.2777113 0.2936909 0.3011336 0.3506385 0.3608024 0.3627380 0.3677966 0.4244408 0.4378725 0.4442510 0.4492677 0.4553508 0.5334490 0.5350148 0.7908926 0.8594981 0.8698492 0.8952001 1.0024444 1.0087460 1.0452173 1.0673635 1.0803770 1.2690122 1.2817778 1.3564011 1.3826335 1.4685976 1.4988364 1.5753092 1.6128989 1.6259786 1.6329693 1.6937737 1.7177723 1.7533301 1.7739869 1.7931893 1.8742029 1.9282150 1.9286565 1.9702494 1.9889657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1511.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 212.162 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.846 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 1.00000 1.00000 0.28571 457 MATRIX SIZE 648 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200750 -3.4200750 -3.4144833 -3.4144833 -3.4124370 -3.4112190 -2.0542880 -2.0435187 -2.0435187 -2.0434441 -2.0434441 -2.0430571 -2.0428929 -2.0426741 -2.0424795 -2.0420585 -2.0420194 -0.7359177 -0.7295094 -0.7295094 -0.3655611 -0.2490893 0.1402309 0.2469474 0.2658060 0.2658060 0.3116316 0.3432906 0.3432906 0.4201094 0.4221572 0.4640540 0.4857127 0.4857127 0.5094704 0.6253409 0.6700360 0.6830352 0.6830352 0.7476799 0.8453881 0.8881264 0.9233449 0.9353815 0.9514618 0.9514618 1.1107575 1.1455282 1.1455282 1.2503120 1.3255531 1.3255531 1.3817623 1.4379185 1.4466264 1.4466264 1.5098002 1.5595592 1.5686459 1.7594872 1.8532188 1.8532188 1.9090228 1.9477630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1607.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 371.918 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.28571 0.33333 458 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205087 -3.4187555 -3.4158880 -3.4141583 -3.4119969 -3.4116168 -2.0531531 -2.0436221 -2.0435523 -2.0434909 -2.0433979 -2.0428952 -2.0428201 -2.0426742 -2.0424419 -2.0421772 -2.0418632 -0.7446050 -0.7404496 -0.7299215 -0.2890909 -0.2429574 0.1613762 0.1908529 0.2459195 0.2895409 0.3006796 0.3247026 0.3493013 0.3829870 0.3890863 0.4184858 0.4265949 0.4399575 0.5046593 0.5344943 0.5674118 0.5853604 0.8028502 0.8254035 0.8469534 0.8553951 0.9374085 0.9614564 1.0778304 1.1409968 1.1830832 1.2187770 1.2344676 1.2592322 1.2924540 1.3019236 1.3589469 1.3778326 1.5768779 1.6293860 1.6610981 1.7140665 1.7222760 1.7621936 1.8629811 1.9053396 1.9119992 1.9463386 1.9828135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1058.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 259.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.071 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.33333 0.33333 459 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205978 -3.4195683 -3.4151015 -3.4140884 -3.4119145 -3.4116916 -2.0529137 -2.0436384 -2.0435848 -2.0434857 -2.0434234 -2.0428412 -2.0427999 -2.0426502 -2.0424230 -2.0421762 -2.0417290 -0.7460862 -0.7427518 -0.7289916 -0.2757415 -0.2401930 0.1535486 0.1703902 0.2612003 0.2937715 0.3000946 0.3365326 0.3517348 0.3734558 0.3795906 0.4086473 0.4252550 0.4415035 0.4869105 0.5312998 0.5458501 0.5624178 0.8083725 0.8209022 0.8431627 0.8617810 0.9497286 0.9832743 1.0859323 1.1390561 1.1866906 1.2253931 1.2608545 1.2761539 1.3101845 1.3336441 1.3978050 1.4222508 1.5673723 1.6556667 1.6829623 1.6990507 1.7257659 1.7988285 1.8166460 1.8895010 1.8957579 1.9299414 1.9609519 1.9880543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1329.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 262.566 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.095 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.38095 0.33333 460 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206678 -3.4202103 -3.4144852 -3.4140351 -3.4118506 -3.4117504 -2.0527212 -2.0436748 -2.0436510 -2.0434888 -2.0434418 -2.0427930 -2.0427805 -2.0426531 -2.0424037 -2.0421909 -2.0416759 -0.7469379 -0.7446558 -0.7283100 -0.2663048 -0.2369259 0.1495407 0.1551785 0.2718197 0.2953567 0.2985022 0.3498227 0.3534422 0.3663732 0.3727043 0.4049527 0.4278062 0.4429115 0.4704460 0.5058191 0.5359658 0.5482410 0.8003911 0.8298104 0.8618816 0.8730469 0.9683814 0.9935435 1.0674002 1.1141874 1.1504430 1.2470133 1.2809831 1.3008252 1.3391740 1.3917744 1.4294842 1.5052036 1.5713542 1.6459912 1.6923110 1.7251928 1.7281177 1.7431010 1.8119831 1.8425586 1.8906391 1.9042336 1.9415611 1.9874607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1360.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 313.303 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 0.47619 0.42857 0.33333 461 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207126 -3.4206185 -3.4140918 -3.4140008 -3.4118088 -3.4117882 -2.0525924 -2.0436969 -2.0436705 -2.0434846 -2.0434364 -2.0427532 -2.0427432 -2.0426431 -2.0423913 -2.0422053 -2.0416087 -0.7471984 -0.7460531 -0.7278971 -0.2612294 -0.2338920 0.1458172 0.1483323 0.2766405 0.2944757 0.2996691 0.3504415 0.3606097 0.3627604 0.3684080 0.4140041 0.4340308 0.4438151 0.4555511 0.4729188 0.5348928 0.5379020 0.7977896 0.8466872 0.8694809 0.8880393 0.9907876 0.9948315 1.0593081 1.0789752 1.1046570 1.2663198 1.2870265 1.3339080 1.3641818 1.4445794 1.4715165 1.5754978 1.5952103 1.6236991 1.6607900 1.7098409 1.7164986 1.7662179 1.7859535 1.7947857 1.8693090 1.9055877 1.9407726 1.9810105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1739.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1003.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 267.607 Mflops Seclr4(Backtransform (CPU)) : 0.010 683.938 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.47619 0.33333 462 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207601 -3.4207284 -3.4139894 -3.4139583 -3.4118004 -3.4117953 -2.0525500 -2.0437170 -2.0436806 -2.0434826 -2.0434349 -2.0427585 -2.0427360 -2.0426466 -2.0424024 -2.0422249 -2.0416129 -0.7469085 -0.7468967 -0.7277596 -0.2597188 -0.2326190 0.1426814 0.1481811 0.2777262 0.2942310 0.3001978 0.3505279 0.3597938 0.3626613 0.3680173 0.4339972 0.4340953 0.4442444 0.4472317 0.4507820 0.5340940 0.5347372 0.7970813 0.8650286 0.8707004 0.8818499 1.0036706 1.0083141 1.0490737 1.0622795 1.0811334 1.2728543 1.2898171 1.3507453 1.3684982 1.4770342 1.4907500 1.5926540 1.6079378 1.6246753 1.6384975 1.7092971 1.7283331 1.7345380 1.7574009 1.7980998 1.8735225 1.9212798 1.9410739 1.9506821 1.9923629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1313.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 477.739 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.082 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.95238 0.33333 463 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200443 -3.4200412 -3.4145171 -3.4145143 -3.4124302 -3.4112250 -2.0542709 -2.0435255 -2.0435244 -2.0434470 -2.0434408 -2.0430488 -2.0429446 -2.0427050 -2.0424746 -2.0421396 -2.0420259 -0.7358931 -0.7300752 -0.7294592 -0.3628263 -0.2512867 0.1444329 0.2463389 0.2644416 0.2656833 0.3125342 0.3401880 0.3426573 0.4194610 0.4239565 0.4632144 0.4825856 0.4828551 0.5135537 0.6206553 0.6541003 0.6815394 0.6896778 0.7579664 0.8429974 0.8957994 0.9294039 0.9307201 0.9572241 0.9587111 1.1003171 1.1313671 1.1331480 1.2563772 1.3283862 1.3307543 1.3705638 1.4350805 1.4658673 1.4683572 1.5315682 1.5789569 1.5835739 1.7364079 1.8270570 1.8278960 1.9022940 1.9648291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1335.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 395.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.38095 0.28571 0.38095 464 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204506 -3.4191684 -3.4154870 -3.4142234 -3.4119439 -3.4116661 -2.0530493 -2.0436358 -2.0435634 -2.0434824 -2.0433973 -2.0428544 -2.0428102 -2.0426580 -2.0424129 -2.0421628 -2.0418163 -0.7468472 -0.7400386 -0.7294819 -0.2805323 -0.2442307 0.1589455 0.1796652 0.2552066 0.2898811 0.3009936 0.3284893 0.3524823 0.3744275 0.3863207 0.4163805 0.4252050 0.4403067 0.4964116 0.5321862 0.5602582 0.5721452 0.8045115 0.8231093 0.8460958 0.8595514 0.9559623 0.9752331 1.0616547 1.1518707 1.1758324 1.2001910 1.2230664 1.2595194 1.3247565 1.3398913 1.3937595 1.4058250 1.5652140 1.6221736 1.6802414 1.7051484 1.7303054 1.7866526 1.8028513 1.8898206 1.9039998 1.9237133 1.9848385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1863.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 579.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.730 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.33333 0.38095 465 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205307 -3.4199042 -3.4147765 -3.4141612 -3.4118701 -3.4117338 -2.0528362 -2.0436609 -2.0436015 -2.0434768 -2.0434247 -2.0428056 -2.0427940 -2.0426455 -2.0423951 -2.0421468 -2.0417075 -0.7476499 -0.7424035 -0.7286979 -0.2695310 -0.2412094 0.1531068 0.1631305 0.2676658 0.2922747 0.2992721 0.3426928 0.3526681 0.3672013 0.3777567 0.4088947 0.4269336 0.4417935 0.4792878 0.5162634 0.5435543 0.5572403 0.8090419 0.8246133 0.8442668 0.8727308 0.9649512 0.9929247 1.0634919 1.1314613 1.1608909 1.2209087 1.2589207 1.2741905 1.3378191 1.3776693 1.4235736 1.4768724 1.5665203 1.6388613 1.6813531 1.7118116 1.7335659 1.7467738 1.8025162 1.8592811 1.8986740 1.9469892 1.9639707 1.9811185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1556.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 490.017 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.38095 0.38095 466 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205893 -3.4204350 -3.4142668 -3.4141172 -3.4118166 -3.4117831 -2.0526786 -2.0436910 -2.0436504 -2.0434767 -2.0434406 -2.0427845 -2.0427805 -2.0426427 -2.0424027 -2.0422076 -2.0416657 -0.7477395 -0.7444460 -0.7281683 -0.2630807 -0.2375388 0.1504122 0.1517726 0.2745397 0.2933489 0.2987558 0.3504749 0.3558527 0.3631800 0.3714162 0.4091084 0.4320501 0.4428862 0.4637500 0.4897309 0.5389220 0.5439971 0.8042716 0.8356690 0.8606948 0.8851434 0.9767846 0.9916701 1.0605634 1.1009119 1.1282270 1.2474426 1.2894345 1.3048136 1.3408058 1.4322005 1.4437014 1.5528701 1.5786376 1.6332914 1.6844494 1.6934896 1.7198389 1.7502157 1.7992080 1.8205614 1.8914697 1.9132635 1.9497604 1.9965125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2007.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 656.395 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.865 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 0.7 K= 0.52381 0.42857 0.38095 467 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207129 -3.4206190 -3.4140938 -3.4139999 -3.4118082 -3.4117888 -2.0525932 -2.0436986 -2.0436735 -2.0434769 -2.0434467 -2.0427581 -2.0427394 -2.0426391 -2.0423927 -2.0422257 -2.0416191 -0.7471900 -0.7460595 -0.7279032 -0.2604736 -0.2348456 0.1458080 0.1498366 0.2765258 0.2945508 0.2986351 0.3502581 0.3580165 0.3636066 0.3684395 0.4202716 0.4346032 0.4436411 0.4532668 0.4671756 0.5350228 0.5385036 0.8032188 0.8548283 0.8688760 0.8813958 0.9857883 0.9994621 1.0597326 1.0720863 1.1022443 1.2607149 1.3015423 1.3338520 1.3536698 1.4557616 1.4634255 1.5833493 1.6051728 1.6313210 1.6552512 1.7172190 1.7227249 1.7489884 1.7688584 1.8039889 1.8557301 1.9165707 1.9510493 1.9663475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 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) 62 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1518.664 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 390.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 176.932 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.641 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 1.00000 0.90476 0.38095 468 MATRIX SIZE 649 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199559 -3.4199462 -3.4146152 -3.4146050 -3.4124081 -3.4112442 -2.0542211 -2.0435200 -2.0434915 -2.0434435 -2.0434271 -2.0430806 -2.0429425 -2.0427048 -2.0424803 -2.0421247 -2.0420601 -0.7356541 -0.7317052 -0.7293104 -0.3575842 -0.2534083 0.1513514 0.2445692 0.2623999 0.2658476 0.3151803 0.3309351 0.3405774 0.4182533 0.4268102 0.4607094 0.4748735 0.4753085 0.5225590 0.6035980 0.6472246 0.6777075 0.6958900 0.7803164 0.8345484 0.9111990 0.9217759 0.9326703 0.9655110 0.9775917 1.0883906 1.1183033 1.1275268 1.2555948 1.3129460 1.3217401 1.3682720 1.4360007 1.4925841 1.5059148 1.5660344 1.6123590 1.6176583 1.6962639 1.7944779 1.8124084 1.8744229 1.9899137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1319.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1847.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 445.249 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.95238 0.38095 469 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200890 -3.4199364 -3.4146224 -3.4144723 -3.4124229 -3.4112314 -2.0542535 -2.0435211 -2.0435150 -2.0434421 -2.0434349 -2.0430828 -2.0429591 -2.0427092 -2.0424858 -2.0421142 -2.0420595 -0.7358743 -0.7301358 -0.7299059 -0.3599447 -0.2536512 0.1487833 0.2452950 0.2631124 0.2661001 0.3133684 0.3364979 0.3425174 0.4190262 0.4257807 0.4624027 0.4781159 0.4827189 0.5160505 0.6197580 0.6374617 0.6814038 0.6940181 0.7658063 0.8421870 0.9036570 0.9252955 0.9379651 0.9498172 0.9735049 1.0905015 1.1105118 1.1349120 1.2617406 1.3152152 1.3567555 1.3624946 1.4400911 1.4634804 1.5000038 1.5434647 1.5990189 1.5993424 1.7176290 1.8009035 1.8096297 1.8979931 1.9703019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1236.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1129.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 417.179 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.42857 0.28571 0.42857 470 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203210 -3.4195400 -3.4151254 -3.4143564 -3.4118885 -3.4117185 -2.0529743 -2.0436439 -2.0435678 -2.0434724 -2.0433941 -2.0428241 -2.0428000 -2.0426411 -2.0423872 -2.0421334 -2.0417756 -0.7485081 -0.7396804 -0.7291629 -0.2730262 -0.2464093 0.1581722 0.1704893 0.2635684 0.2888873 0.2999421 0.3336756 0.3546695 0.3678701 0.3843701 0.4148146 0.4262404 0.4399269 0.4898692 0.5239867 0.5547200 0.5674078 0.8066955 0.8206966 0.8426931 0.8716601 0.9718221 0.9891356 1.0491640 1.1462909 1.1527069 1.1900922 1.2191946 1.2568355 1.3542250 1.3710001 1.4279278 1.4546125 1.5580386 1.6109622 1.6872967 1.6942642 1.7349074 1.7401917 1.7915527 1.8685598 1.9158017 1.9239768 1.9888493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 731.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 446.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 238.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.954 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.2 K= 0.47619 0.33333 0.42857 471 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203908 -3.4201803 -3.4145090 -3.4143025 -3.4118243 -3.4117785 -2.0527959 -2.0436822 -2.0436216 -2.0434756 -2.0434324 -2.0427980 -2.0427956 -2.0426414 -2.0423968 -2.0421705 -2.0417036 -0.7484908 -0.7421928 -0.7285463 -0.2654302 -0.2426344 0.1544673 0.1582127 0.2718078 0.2901327 0.2991103 0.3464676 0.3529287 0.3635031 0.3766197 0.4099217 0.4306823 0.4412476 0.4739429 0.5037567 0.5453905 0.5537523 0.8101857 0.8270059 0.8442426 0.8855369 0.9749367 0.9922224 1.0564501 1.1229517 1.1382592 1.2186159 1.2574831 1.2749584 1.3546273 1.4040105 1.4451153 1.5267849 1.5652807 1.6357455 1.6705139 1.6825813 1.7190868 1.7339164 1.8091409 1.8359817 1.9192167 1.9570135 1.9624085 1.9907536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1123.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 447.576 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.52381 0.38095 0.42857 472 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205887 -3.4204349 -3.4142675 -3.4141151 -3.4118157 -3.4117828 -2.0526787 -2.0436778 -2.0436375 -2.0434563 -2.0434407 -2.0427803 -2.0427717 -2.0426364 -2.0423911 -2.0421860 -2.0416677 -0.7477349 -0.7444471 -0.7281750 -0.2622458 -0.2385665 0.1505076 0.1532058 0.2743703 0.2928238 0.2983190 0.3502108 0.3543400 0.3637762 0.3710270 0.4125216 0.4330651 0.4426722 0.4625147 0.4854288 0.5383425 0.5450753 0.8079767 0.8410757 0.8579499 0.8862616 0.9778703 0.9899091 1.0585756 1.0968778 1.1237833 1.2398325 1.2964038 1.3086338 1.3423875 1.4316694 1.4455168 1.5535601 1.5927066 1.6398140 1.6749031 1.6952321 1.7217017 1.7447452 1.7932171 1.8184397 1.8737801 1.9298438 1.9692394 1.9773549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1435.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 304.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.173 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.57143 0.42857 0.42857 473 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207289 -3.4204503 -3.4142554 -3.4139811 -3.4118289 -3.4117687 -2.0526375 -2.0436736 -2.0436688 -2.0434525 -2.0434438 -2.0427729 -2.0427448 -2.0426409 -2.0423720 -2.0422033 -2.0416444 -0.7465426 -0.7461379 -0.7280520 -0.2614793 -0.2368411 0.1479745 0.1529059 0.2745673 0.2950295 0.2971925 0.3499260 0.3548660 0.3654147 0.3688257 0.4193561 0.4284894 0.4435869 0.4604598 0.4767365 0.5340752 0.5434623 0.8077776 0.8600172 0.8608405 0.8719702 0.9817531 0.9947676 1.0564985 1.0807776 1.1203783 1.2454112 1.3160422 1.3257593 1.3440433 1.4244280 1.4467660 1.5520761 1.6217789 1.6271047 1.6874828 1.7199709 1.7347042 1.7482627 1.7645198 1.8189489 1.8338543 1.9289915 1.9592022 1.9615458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 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) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1539.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 339.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.265 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.85714 0.42857 474 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198120 -3.4197909 -3.4147761 -3.4147550 -3.4123727 -3.4112759 -2.0541441 -2.0435250 -2.0434739 -2.0434354 -2.0434236 -2.0430812 -2.0429470 -2.0427082 -2.0424709 -2.0421283 -2.0421153 -0.7352357 -0.7342108 -0.7290777 -0.3501466 -0.2552857 0.1602292 0.2389099 0.2627591 0.2664871 0.3167513 0.3194101 0.3370389 0.4157600 0.4303373 0.4565968 0.4656799 0.4666707 0.5334114 0.5834394 0.6445072 0.6728927 0.7032081 0.8072402 0.8224068 0.9010801 0.9126094 0.9599453 0.9651595 1.0030550 1.0889201 1.1163709 1.1278648 1.2450573 1.2880485 1.3113782 1.3769286 1.4443153 1.5139625 1.5501655 1.5976733 1.6162291 1.6493829 1.6918521 1.7729779 1.8033071 1.8440034 1.9854683 1.9905426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1465.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 580.094 Mflops Seclr4(Backtransform (CPU)) : 0.020 351.787 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.90476 0.42857 475 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200732 -3.4197721 -3.4147891 -3.4144923 -3.4124010 -3.4112506 -2.0542037 -2.0435355 -2.0434862 -2.0434431 -2.0434336 -2.0430900 -2.0429398 -2.0427061 -2.0424619 -2.0421120 -2.0420909 -0.7356372 -0.7316677 -0.7298379 -0.3546437 -0.2557963 0.1556443 0.2427108 0.2620323 0.2666024 0.3158355 0.3270713 0.3405099 0.4182552 0.4282980 0.4599854 0.4706527 0.4766464 0.5228253 0.6052093 0.6302618 0.6768011 0.7021868 0.7842277 0.8364428 0.9127896 0.9232570 0.9359517 0.9583799 0.9878843 1.0810177 1.1034732 1.1362287 1.2565612 1.2984482 1.3578967 1.3638944 1.4454543 1.4801181 1.5328450 1.5701288 1.6180775 1.6324481 1.6958844 1.7714638 1.8000789 1.8742174 1.9674892 1.9847170 1.9982990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1180.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 402.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.47619 0.28571 0.47619 476 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201233 -3.4198609 -3.4148124 -3.4145545 -3.4118318 -3.4117749 -2.0529362 -2.0436739 -2.0435777 -2.0434766 -2.0434085 -2.0428057 -2.0427990 -2.0426303 -2.0424014 -2.0421294 -2.0417590 -0.7493811 -0.7394842 -0.7289962 -0.2680617 -0.2485596 0.1595206 0.1638958 0.2690876 0.2873227 0.2992486 0.3373029 0.3555461 0.3642231 0.3833003 0.4137457 0.4289901 0.4387256 0.4859573 0.5164049 0.5542568 0.5648779 0.8081634 0.8192368 0.8408980 0.8812157 0.9797304 0.9958538 1.0494906 1.1310309 1.1367054 1.1844625 1.2263298 1.2504058 1.3735553 1.3875398 1.4456196 1.5030969 1.5578078 1.6133392 1.6690184 1.6743080 1.7059483 1.7196856 1.8109940 1.8443800 1.9353069 1.9560514 1.9873432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1520.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 441.837 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.0 K= 0.52381 0.33333 0.47619 477 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203903 -3.4201800 -3.4145089 -3.4143019 -3.4118238 -3.4117781 -2.0527955 -2.0436656 -2.0435979 -2.0434608 -2.0434274 -2.0427967 -2.0427860 -2.0426316 -2.0424085 -2.0421661 -2.0417000 -0.7484880 -0.7421930 -0.7285507 -0.2648606 -0.2433138 0.1555985 0.1579566 0.2717196 0.2897612 0.2989471 0.3459185 0.3529533 0.3634853 0.3763839 0.4112179 0.4312692 0.4410899 0.4736669 0.5016975 0.5447233 0.5543930 0.8120341 0.8281908 0.8439275 0.8866269 0.9803732 0.9876002 1.0549930 1.1204373 1.1353112 1.2149281 1.2559253 1.2787248 1.3612157 1.4034194 1.4456289 1.5268777 1.5729754 1.6374982 1.6703916 1.6779809 1.7196138 1.7307477 1.8090939 1.8319519 1.9127627 1.9589041 1.9694342 1.9824478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1048.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 317.750 Mflops Seclr4(Backtransform (CPU)) : 0.350 19.602 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.38095 0.47619 478 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206679 -3.4202099 -3.4144848 -3.4140357 -3.4118502 -3.4117504 -2.0527218 -2.0436767 -2.0436446 -2.0434656 -2.0434418 -2.0427920 -2.0427761 -2.0426510 -2.0423953 -2.0421699 -2.0416894 -0.7469222 -0.7446636 -0.7283306 -0.2641795 -0.2395834 0.1513879 0.1576023 0.2712352 0.2937668 0.2974485 0.3478364 0.3523677 0.3666922 0.3712337 0.4138905 0.4278364 0.4428716 0.4688393 0.4943281 0.5355957 0.5502285 0.8113517 0.8461520 0.8532620 0.8706013 0.9826275 0.9863917 1.0564529 1.0988757 1.1415373 1.2270969 1.3015019 1.3101410 1.3431369 1.3952798 1.4299437 1.5137920 1.6114926 1.6343929 1.7000997 1.7167888 1.7289573 1.7442905 1.7837361 1.8251851 1.8614122 1.9324335 1.9676667 1.9727158 1.9956477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2352.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 941.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 228.122 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.648 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 1.00000 0.80952 0.47619 479 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196153 -3.4195789 -3.4149958 -3.4149597 -3.4123246 -3.4113196 -2.0540471 -2.0435421 -2.0434881 -2.0434091 -2.0434069 -2.0430736 -2.0429588 -2.0427066 -2.0424645 -2.0421527 -2.0421288 -0.7374146 -0.7345962 -0.7287803 -0.3409319 -0.2568468 0.1699326 0.2290023 0.2659149 0.2677723 0.3004545 0.3250584 0.3321968 0.4119340 0.4328001 0.4509537 0.4574070 0.4588787 0.5448426 0.5666499 0.6393464 0.6684419 0.7141441 0.8094058 0.8340973 0.8753536 0.9046786 0.9512114 1.0012371 1.0295450 1.1030198 1.1314961 1.1358975 1.2275482 1.2599419 1.3120017 1.3832536 1.4576959 1.5148896 1.5827741 1.5876898 1.6211359 1.6571674 1.7438100 1.7644682 1.7924617 1.8624059 1.9750975 1.9837238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 881.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 224.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.85714 0.47619 480 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199954 -3.4195524 -3.4150130 -3.4145753 -3.4123655 -3.4112816 -2.0541260 -2.0435189 -2.0434590 -2.0434325 -2.0434125 -2.0430743 -2.0429331 -2.0426972 -2.0424431 -2.0421077 -2.0421028 -0.7352163 -0.7341543 -0.7295993 -0.3472437 -0.2575541 0.1642365 0.2366885 0.2633364 0.2674126 0.3130008 0.3199105 0.3367959 0.4159192 0.4312348 0.4559827 0.4624372 0.4684031 0.5320873 0.5851444 0.6301519 0.6710511 0.7100048 0.8072240 0.8270001 0.8940562 0.9158569 0.9608013 0.9689968 1.0014429 1.0845465 1.1132272 1.1395373 1.2377076 1.2895895 1.3481959 1.3659832 1.4538288 1.5012264 1.5628071 1.5870090 1.6187266 1.6573059 1.7126986 1.7525878 1.8051299 1.8433745 1.9537346 1.9681162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1830.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 915.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 192.719 Mflops Seclr4(Backtransform (CPU)) : 0.410 17.003 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 1.09524 0.90476 0.47619 481 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201334 -3.4195375 -3.4150246 -3.4144373 -3.4123798 -3.4112689 -2.0541527 -2.0435175 -2.0434539 -2.0434402 -2.0434367 -2.0430643 -2.0429322 -2.0427130 -2.0424353 -2.0421193 -2.0420778 -0.7354028 -0.7318709 -0.7310558 -0.3494116 -0.2578103 0.1622511 0.2389895 0.2624016 0.2678116 0.3176065 0.3179173 0.3388491 0.4185556 0.4292478 0.4577779 0.4641503 0.4733827 0.5248915 0.6066630 0.6092141 0.6721714 0.7128061 0.7945648 0.8388311 0.9011449 0.9380617 0.9462134 0.9498320 0.9971058 1.0712204 1.1087529 1.1470910 1.2362921 1.2945046 1.3538598 1.3937702 1.4587933 1.4785226 1.5430741 1.5763732 1.6256967 1.6576866 1.7088069 1.7524957 1.7920682 1.8696102 1.9366460 1.9663900 1.9934281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 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) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1087.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 319.165 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.57143 0.33333 0.52381 482 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205310 -3.4199043 -3.4147766 -3.4141612 -3.4118701 -3.4117337 -2.0528362 -2.0436649 -2.0436101 -2.0434689 -2.0434216 -2.0428080 -2.0427956 -2.0426399 -2.0423943 -2.0421514 -2.0417093 -0.7476437 -0.7424046 -0.7287125 -0.2682115 -0.2428350 0.1550812 0.1636228 0.2673129 0.2913016 0.2988008 0.3415232 0.3529108 0.3667099 0.3770070 0.4125707 0.4274038 0.4417139 0.4788728 0.5111438 0.5419166 0.5584898 0.8144594 0.8276129 0.8443523 0.8725250 0.9749580 0.9901442 1.0556968 1.1227396 1.1545675 1.2094424 1.2580599 1.2819844 1.3562220 1.3760266 1.4261972 1.4810972 1.5846994 1.6293899 1.6890528 1.7095182 1.7271087 1.7467465 1.7919424 1.8442153 1.8952523 1.9475151 1.9530795 1.9956686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 436.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 459.902 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.61905 0.38095 0.52381 483 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206709 -3.4199187 -3.4147645 -3.4140261 -3.4118834 -3.4117196 -2.0528010 -2.0436642 -2.0436221 -2.0434731 -2.0434334 -2.0428165 -2.0427935 -2.0426417 -2.0424091 -2.0421614 -2.0416860 -0.7457590 -0.7446802 -0.7286195 -0.2684602 -0.2406762 0.1534913 0.1637918 0.2662105 0.2944118 0.2972944 0.3422187 0.3521691 0.3714111 0.3716671 0.4132375 0.4253160 0.4423668 0.4771648 0.5123319 0.5341571 0.5566091 0.8143210 0.8440487 0.8491692 0.8536331 0.9720417 0.9893945 1.0665161 1.1071110 1.1628081 1.2148297 1.2998000 1.3016601 1.3390756 1.3521905 1.4116436 1.4692120 1.6082728 1.6448677 1.6964143 1.7109895 1.7324086 1.7623543 1.7954325 1.8450556 1.8690943 1.9186761 1.9625773 1.9934763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4683.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1405.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 435.677 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.76190 0.52381 484 MATRIX SIZE 655 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193660 -3.4193141 -3.4152677 -3.4152161 -3.4122652 -3.4113730 -2.0539393 -2.0435270 -2.0435054 -2.0434034 -2.0433776 -2.0430745 -2.0429333 -2.0426958 -2.0424520 -2.0421901 -2.0421297 -0.7409088 -0.7338899 -0.7284456 -0.3304401 -0.2581519 0.1787446 0.2161851 0.2695891 0.2698163 0.2869503 0.3261395 0.3321254 0.4073755 0.4321710 0.4439829 0.4476863 0.4557014 0.5558298 0.5560613 0.6302162 0.6656056 0.7261764 0.7989242 0.8450391 0.8632171 0.8984860 0.9282583 1.0395413 1.0536063 1.1230362 1.1601886 1.1608941 1.2085281 1.2320748 1.3265185 1.3775388 1.4692599 1.4720692 1.5863087 1.5867654 1.6278575 1.6836104 1.7331101 1.8012853 1.8426982 1.9002486 1.9673997 1.9855857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1205.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 339.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.794 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.80952 0.52381 485 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198596 -3.4192831 -3.4152884 -3.4147200 -3.4123186 -3.4113230 -2.0540283 -2.0435382 -2.0434621 -2.0434190 -2.0434047 -2.0430597 -2.0429426 -2.0426937 -2.0424400 -2.0421482 -2.0421085 -0.7373388 -0.7345720 -0.7292926 -0.3381656 -0.2588682 0.1733772 0.2272184 0.2667034 0.2690016 0.2969714 0.3253888 0.3317220 0.4117701 0.4327036 0.4504880 0.4549112 0.4616492 0.5421620 0.5687756 0.6281263 0.6654571 0.7193048 0.8156219 0.8302052 0.8669659 0.9080247 0.9533814 1.0040556 1.0253056 1.1023362 1.1328930 1.1514435 1.2136283 1.2836739 1.3369114 1.3687415 1.4623854 1.4966667 1.5748289 1.5850963 1.6411814 1.6531048 1.7604652 1.7617724 1.7860792 1.8695614 1.9404942 1.9631989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1445.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 342.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.85714 0.52381 486 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201309 -3.4192531 -3.4153116 -3.4144477 -3.4123464 -3.4112982 -2.0540736 -2.0435470 -2.0434410 -2.0434260 -2.0434110 -2.0430732 -2.0429249 -2.0427019 -2.0424498 -2.0421211 -2.0420955 -0.7349881 -0.7340290 -0.7310776 -0.3422047 -0.2593066 0.1704197 0.2327634 0.2648084 0.2691032 0.3040638 0.3214909 0.3352191 0.4169962 0.4297433 0.4540929 0.4570030 0.4678160 0.5299904 0.5875906 0.6101205 0.6656510 0.7217735 0.8065530 0.8402496 0.8809768 0.9284436 0.9640471 0.9729011 1.0016578 1.0723790 1.1292825 1.1574147 1.2094754 1.2981649 1.3513638 1.3996492 1.4637614 1.4871469 1.5509887 1.5718062 1.6536113 1.6679353 1.7218950 1.7486799 1.8097985 1.8477578 1.9217357 1.9506120 1.9906306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 984.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 134.777 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.9 K= 0.61905 0.33333 0.57143 487 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205985 -3.4195693 -3.4151011 -3.4140896 -3.4119147 -3.4116915 -2.0529145 -2.0436573 -2.0435940 -2.0434785 -2.0434162 -2.0428362 -2.0428023 -2.0426487 -2.0424089 -2.0421683 -2.0417560 -0.7460747 -0.7427566 -0.7290155 -0.2741937 -0.2421790 0.1561840 0.1713647 0.2605356 0.2926211 0.2992381 0.3352920 0.3522316 0.3723699 0.3782489 0.4136740 0.4251964 0.4415081 0.4865330 0.5280064 0.5405248 0.5637179 0.8157135 0.8256289 0.8458305 0.8559150 0.9612139 0.9848811 1.0743091 1.1261625 1.1761854 1.2063952 1.2663446 1.2823123 1.3319002 1.3346665 1.4049075 1.4311324 1.5884678 1.6425797 1.6886145 1.7001840 1.7278159 1.7790880 1.8043861 1.8614826 1.8961441 1.9301949 1.9618058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 381.424 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.71429 0.57143 488 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190709 -3.4190031 -3.4155853 -3.4155173 -3.4121965 -3.4114368 -2.0538305 -2.0435224 -2.0435141 -2.0434029 -2.0433152 -2.0430430 -2.0429128 -2.0426990 -2.0424328 -2.0421569 -2.0421161 -0.7444231 -0.7331342 -0.7281016 -0.3192180 -0.2594234 0.1838029 0.2024476 0.2688501 0.2726779 0.2841171 0.3194768 0.3402066 0.4029619 0.4286715 0.4360104 0.4375184 0.4537700 0.5534717 0.5652966 0.6171756 0.6652420 0.7315889 0.7971472 0.8264112 0.8856870 0.8918726 0.9053899 1.0466961 1.0927945 1.1442590 1.1876986 1.1934445 1.2095396 1.2112752 1.3498051 1.3608559 1.4194306 1.4648874 1.5730516 1.5744693 1.6419077 1.7322221 1.7335509 1.8509080 1.8947421 1.9254779 1.9566427 1.9889231 1.9956043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 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) 62 Time for los (hamilt) : 0.4 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1724.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 383.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.677 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.76190 0.57143 489 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196656 -3.4189692 -3.4156088 -3.4149210 -3.4122600 -3.4113774 -2.0539198 -2.0435460 -2.0434904 -2.0434137 -2.0433709 -2.0430514 -2.0429243 -2.0426957 -2.0424491 -2.0421497 -2.0421065 -0.7408146 -0.7338607 -0.7289452 -0.3279009 -0.2598267 0.1812170 0.2152546 0.2696715 0.2717443 0.2841389 0.3255676 0.3322345 0.4065714 0.4309999 0.4436906 0.4469551 0.4585928 0.5514167 0.5592033 0.6217959 0.6617275 0.7276696 0.8073682 0.8417976 0.8479959 0.9069928 0.9305336 1.0359309 1.0590285 1.1245165 1.1543338 1.1812142 1.1933865 1.2710935 1.3401987 1.3641861 1.4425026 1.4768531 1.5788371 1.5926404 1.6292430 1.6786603 1.7502156 1.8130753 1.8258364 1.9067385 1.9323787 1.9740263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1379.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 353.711 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.272 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.80952 0.57143 490 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200655 -3.4189272 -3.4156442 -3.4145219 -3.4123009 -3.4113387 -2.0539740 -2.0435445 -2.0434518 -2.0434317 -2.0433925 -2.0430665 -2.0429185 -2.0426999 -2.0424367 -2.0421230 -2.0420986 -0.7371418 -0.7343442 -0.7307666 -0.3334296 -0.2602608 0.1789541 0.2241772 0.2684631 0.2710518 0.2888268 0.3265049 0.3301261 0.4121887 0.4291262 0.4490101 0.4505858 0.4636430 0.5367844 0.5711650 0.6107958 0.6579235 0.7297225 0.8137563 0.8399134 0.8596578 0.9224205 0.9660953 0.9935919 1.0291162 1.0908465 1.1445849 1.1759737 1.1874411 1.3027941 1.3511228 1.3870915 1.4484756 1.4885193 1.5674249 1.5818486 1.6493616 1.6780300 1.7411087 1.7805232 1.7934143 1.8683925 1.9121036 1.9555227 1.9869136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1622.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 427.743 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.85714 0.57143 491 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202028 -3.4189135 -3.4156564 -3.4143842 -3.4123149 -3.4113247 -2.0539922 -2.0435403 -2.0434499 -2.0434318 -2.0434210 -2.0430727 -2.0429342 -2.0426951 -2.0424359 -2.0421312 -2.0420938 -0.7346570 -0.7342577 -0.7328559 -0.3353283 -0.2604401 0.1781145 0.2272094 0.2680062 0.2707731 0.2913523 0.3243330 0.3318386 0.4174060 0.4252266 0.4508494 0.4510379 0.4660658 0.5304330 0.5898342 0.5900142 0.6584707 0.7324965 0.8022057 0.8526315 0.8725136 0.9405611 0.9553694 0.9988686 1.0058115 1.0668603 1.1499588 1.1743393 1.1835478 1.3088823 1.3462337 1.4333041 1.4374425 1.4961349 1.5467519 1.5764204 1.6589080 1.6868019 1.7140954 1.7690661 1.8309168 1.8350630 1.9066399 1.9395755 1.9629135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1476.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 521.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.191 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 0.9 K= 0.66667 0.33333 0.61905 492 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205902 -3.4191827 -3.4154742 -3.4140881 -3.4119572 -3.4116516 -2.0530227 -2.0436399 -2.0435587 -2.0434828 -2.0434054 -2.0428693 -2.0428062 -2.0426481 -2.0424211 -2.0421742 -2.0417940 -0.7444615 -0.7426596 -0.7294309 -0.2814511 -0.2421569 0.1584376 0.1807100 0.2530054 0.2919471 0.3005345 0.3290159 0.3508166 0.3798049 0.3804478 0.4153995 0.4255035 0.4408152 0.4954052 0.5343046 0.5539989 0.5701801 0.8114096 0.8242463 0.8482578 0.8482623 0.9465859 0.9739880 1.0926416 1.1275128 1.1915279 1.2079610 1.2744011 1.2776535 1.2910555 1.3003159 1.3898711 1.3912100 1.5856983 1.6588742 1.6626274 1.6894996 1.7339462 1.7655168 1.8394370 1.8936035 1.9182646 1.9273613 1.9840142 1.9973563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1593.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 384.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.66667 0.61905 493 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187371 -3.4186539 -3.4159420 -3.4158582 -3.4121200 -3.4115099 -2.0537305 -2.0435248 -2.0435138 -2.0434095 -2.0432662 -2.0429929 -2.0428980 -2.0426783 -2.0424158 -2.0421393 -2.0421233 -0.7476523 -0.7324016 -0.7277802 -0.3078172 -0.2610591 0.1788482 0.1945825 0.2672339 0.2763405 0.2892975 0.3124056 0.3493117 0.3994106 0.4238910 0.4269146 0.4275056 0.4504024 0.5590547 0.5725371 0.6007109 0.6670820 0.7269559 0.8025262 0.8199952 0.8736946 0.8987114 0.9088426 1.0418550 1.1274142 1.1489966 1.1799124 1.1971567 1.2403790 1.2601580 1.3285305 1.3627016 1.4070230 1.4368762 1.5359068 1.5791708 1.6742409 1.7458489 1.7878041 1.8630575 1.9170638 1.9174625 1.9301739 1.9654964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1724.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 399.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.272 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.71429 0.61905 494 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194185 -3.4186183 -3.4159683 -3.4151762 -3.4121924 -3.4114405 -2.0538101 -2.0435543 -2.0435051 -2.0434199 -2.0433252 -2.0430243 -2.0429108 -2.0426793 -2.0424335 -2.0421600 -2.0421191 -0.7443133 -0.7330967 -0.7285895 -0.3169743 -0.2606939 0.1844502 0.2029755 0.2681990 0.2736190 0.2837990 0.3187447 0.3401850 0.4014307 0.4267723 0.4358968 0.4383064 0.4565519 0.5544155 0.5624124 0.6108821 0.6606257 0.7283219 0.8071296 0.8258368 0.8597538 0.9052766 0.9138144 1.0490203 1.0971844 1.1408849 1.1720812 1.1951108 1.2247368 1.2536079 1.3463886 1.3638394 1.3933898 1.4639354 1.5685419 1.5804307 1.6421651 1.7070981 1.7685661 1.8542977 1.8775447 1.9216574 1.9293744 1.9841155 1.9952955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1259.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 434.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.422 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.76190 0.61905 495 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199387 -3.4185653 -3.4160144 -3.4146576 -3.4122448 -3.4113906 -2.0538633 -2.0435734 -2.0434897 -2.0434312 -2.0433740 -2.0430538 -2.0429024 -2.0426906 -2.0424437 -2.0421241 -2.0420874 -0.7405609 -0.7336368 -0.7303917 -0.3235505 -0.2608030 0.1858823 0.2136015 0.2698282 0.2726304 0.2798670 0.3239306 0.3329363 0.4053660 0.4264981 0.4427100 0.4447538 0.4614822 0.5431188 0.5612894 0.6081200 0.6508988 0.7333866 0.8160856 0.8365080 0.8474304 0.9271231 0.9438471 1.0211017 1.0696461 1.1182627 1.1426603 1.1776358 1.2105022 1.3028156 1.3488118 1.3753111 1.4114927 1.4870689 1.5785599 1.5995144 1.6349289 1.6804911 1.7649727 1.8007191 1.8200386 1.8823620 1.9141637 1.9790733 1.9902560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1199.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 340.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.80952 0.61905 496 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202110 -3.4185372 -3.4160386 -3.4143860 -3.4122721 -3.4113641 -2.0538893 -2.0435618 -2.0434615 -2.0434315 -2.0433974 -2.0430498 -2.0429146 -2.0426912 -2.0424300 -2.0421208 -2.0420879 -0.7369046 -0.7339311 -0.7329845 -0.3269883 -0.2609805 0.1861436 0.2201422 0.2718587 0.2724913 0.2776470 0.3264567 0.3291454 0.4124236 0.4214217 0.4458076 0.4465314 0.4648996 0.5333728 0.5724695 0.5909451 0.6498695 0.7408981 0.7931922 0.8542809 0.8748319 0.9391487 0.9737787 0.9913745 1.0370106 1.0837734 1.1411220 1.1819639 1.1964702 1.3144371 1.3467798 1.4022973 1.4437167 1.5033764 1.5637097 1.5911763 1.6422699 1.7009972 1.7222348 1.7834155 1.8091480 1.8564146 1.9087731 1.9465165 1.9564197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 593.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 155.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.4, HORB = 0.0, DIAG = 2.8 K= 1.00000 0.61905 0.66667 497 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183702 -3.4182743 -3.4163273 -3.4162322 -3.4120361 -3.4115895 -2.0536469 -2.0435409 -2.0435301 -2.0434074 -2.0432136 -2.0429708 -2.0429020 -2.0426551 -2.0424275 -2.0421455 -2.0421333 -0.7503296 -0.7317614 -0.7275110 -0.2967455 -0.2635985 0.1668736 0.1929076 0.2686482 0.2807248 0.2956992 0.3053453 0.3592467 0.3972290 0.4159355 0.4188650 0.4191937 0.4456224 0.5691477 0.5777421 0.5839777 0.6689985 0.7201919 0.7998964 0.8338855 0.8557102 0.9004778 0.9318177 1.0350292 1.1199323 1.1594177 1.1769397 1.2002754 1.2795473 1.2846081 1.3015468 1.3777979 1.4017081 1.4487669 1.5022491 1.5959036 1.6954222 1.7572519 1.8172271 1.8406562 1.8545297 1.9002944 1.9552079 1.9665050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 830.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 218.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.66667 0.66667 498 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191236 -3.4182376 -3.4163563 -3.4154766 -3.4121156 -3.4115126 -2.0537092 -2.0435361 -2.0435053 -2.0434142 -2.0432683 -2.0429658 -2.0428880 -2.0426618 -2.0424105 -2.0421334 -2.0421090 -0.7475285 -0.7323557 -0.7282563 -0.3059010 -0.2619186 0.1776900 0.1964597 0.2663682 0.2771624 0.2900579 0.3115767 0.3491316 0.3971502 0.4210761 0.4275839 0.4296526 0.4528175 0.5577039 0.5705672 0.5971168 0.6612040 0.7206332 0.8125245 0.8233572 0.8642623 0.8878634 0.9257432 1.0486797 1.1210946 1.1477578 1.1810125 1.2167786 1.2498423 1.2704851 1.3273974 1.3500247 1.3993905 1.4397239 1.5341751 1.5828839 1.6742501 1.7331893 1.8022444 1.8614739 1.8951185 1.9162465 1.9343534 1.9482827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 290.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.71429 0.66667 499 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197525 -3.4181748 -3.4164141 -3.4148518 -3.4121783 -3.4114524 -2.0537507 -2.0435738 -2.0434916 -2.0434249 -2.0433278 -2.0430192 -2.0428962 -2.0426802 -2.0424168 -2.0421498 -2.0420894 -0.7440107 -0.7328776 -0.7300036 -0.3130528 -0.2612413 0.1875814 0.2028008 0.2638776 0.2748352 0.2849897 0.3171317 0.3404733 0.3984822 0.4220491 0.4354834 0.4389340 0.4590383 0.5455812 0.5613830 0.6011512 0.6465266 0.7273216 0.8222954 0.8338600 0.8466957 0.9184190 0.9373068 1.0445139 1.0970293 1.1311558 1.1582634 1.1852267 1.2493069 1.2867682 1.3436701 1.3687432 1.3870772 1.4735033 1.5742280 1.5975732 1.6434887 1.6928969 1.7819386 1.8410661 1.8551362 1.8853618 1.9165427 1.9613082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 290.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.76190 0.66667 500 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201541 -3.4181344 -3.4164507 -3.4144526 -3.4122189 -3.4114135 -2.0537741 -2.0435896 -2.0434821 -2.0434311 -2.0433521 -2.0430337 -2.0428889 -2.0426811 -2.0424341 -2.0421315 -2.0420667 -0.7401858 -0.7332408 -0.7326163 -0.3176044 -0.2611028 0.1924021 0.2114532 0.2624780 0.2741272 0.2804784 0.3209280 0.3345084 0.4030757 0.4188794 0.4409867 0.4420103 0.4637174 0.5365662 0.5604122 0.5893780 0.6415312 0.7393379 0.7917739 0.8577107 0.8703594 0.9477818 0.9662302 1.0032188 1.0732722 1.1172588 1.1209712 1.1823956 1.2281536 1.2991218 1.3512131 1.3886213 1.4343706 1.5029761 1.5765669 1.6109043 1.6369012 1.6920323 1.7477770 1.7814238 1.8123199 1.8625005 1.9242993 1.9419530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2277.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1366.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 473.350 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.80952 0.66667 501 MATRIX SIZE 649 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202921 -3.4181200 -3.4164630 -3.4143158 -3.4122326 -3.4113997 -2.0537814 -2.0435795 -2.0434661 -2.0434261 -2.0433529 -2.0430322 -2.0429107 -2.0426726 -2.0424236 -2.0421276 -2.0420681 -0.7372463 -0.7351394 -0.7333565 -0.3191675 -0.2611073 0.1937177 0.2154526 0.2621639 0.2749942 0.2776587 0.3221935 0.3324004 0.4096058 0.4125103 0.4422005 0.4429866 0.4655601 0.5331288 0.5682343 0.5752372 0.6416463 0.7528193 0.7701881 0.8636999 0.8993456 0.9503807 0.9712731 1.0142248 1.0297282 1.1039198 1.1189095 1.1943803 1.2110906 1.2997800 1.3540409 1.3973754 1.4660566 1.5214676 1.5675300 1.6075918 1.6315502 1.7042173 1.7203215 1.7712411 1.8114409 1.8440084 1.9069638 1.9442619 1.9800927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1161.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 261.853 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.57143 0.71429 502 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179780 -3.4178716 -3.4167345 -3.4166291 -3.4119477 -3.4116751 -2.0535881 -2.0435595 -2.0435283 -2.0434061 -2.0431831 -2.0429502 -2.0429120 -2.0426406 -2.0424282 -2.0421629 -2.0421476 -0.7522445 -0.7312751 -0.7273155 -0.2864531 -0.2675932 0.1571781 0.1925310 0.2698970 0.2855654 0.2987795 0.3014595 0.3698315 0.3968334 0.4046928 0.4116534 0.4148331 0.4405967 0.5590022 0.5818594 0.5912402 0.6673963 0.7172439 0.7980965 0.8465976 0.8514096 0.9056238 0.9527301 1.0300717 1.0989614 1.1419629 1.1770937 1.2141753 1.2457988 1.2967714 1.3151792 1.3889150 1.4350460 1.4906054 1.5022684 1.6137444 1.6629227 1.7655402 1.7795582 1.8105329 1.8515433 1.9068420 1.9519795 1.9816206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1646.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 557.407 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.61905 0.71429 503 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187878 -3.4178354 -3.4167655 -3.4158188 -3.4120329 -3.4115918 -2.0536252 -2.0435441 -2.0435119 -2.0434106 -2.0432218 -2.0429485 -2.0428917 -2.0426484 -2.0424226 -2.0421449 -2.0421175 -0.7501969 -0.7317080 -0.7279768 -0.2951412 -0.2640960 0.1658833 0.1943906 0.2677639 0.2815125 0.2969014 0.3044446 0.3588210 0.3940371 0.4143752 0.4194873 0.4216582 0.4476087 0.5583507 0.5801110 0.5869375 0.6610921 0.7127608 0.8125623 0.8354221 0.8554919 0.8910925 0.9410630 1.0432064 1.1101548 1.1709780 1.1807934 1.2081329 1.2618736 1.2900424 1.3131036 1.3703417 1.4072023 1.4523538 1.5016919 1.5989728 1.6939168 1.7512152 1.8124745 1.8271308 1.8652608 1.8938935 1.9523690 1.9657867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 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) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 466.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.66667 0.71429 504 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195102 -3.4177641 -3.4168322 -3.4151000 -3.4121039 -3.4115214 -2.0536467 -2.0435470 -2.0434929 -2.0434068 -2.0432700 -2.0429585 -2.0428761 -2.0426500 -2.0424081 -2.0421536 -2.0420877 -0.7471849 -0.7321411 -0.7296375 -0.3024038 -0.2620650 0.1792784 0.1971248 0.2626930 0.2782533 0.2923367 0.3100145 0.3489266 0.3925656 0.4165936 0.4278548 0.4328389 0.4547162 0.5445741 0.5691436 0.5919530 0.6443200 0.7157331 0.8282701 0.8390369 0.8559739 0.8958778 0.9485156 1.0535537 1.1005429 1.1458670 1.1755238 1.2098460 1.2577335 1.2838600 1.3362194 1.3544092 1.4102469 1.4548292 1.5473068 1.5928115 1.6761245 1.7174931 1.7965219 1.8662917 1.8711664 1.8819953 1.9082920 1.9336022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1600.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 323.926 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.448 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.71429 0.71429 505 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200336 -3.4177126 -3.4168817 -3.4145830 -3.4121565 -3.4114717 -2.0536578 -2.0436008 -2.0434926 -2.0434302 -2.0433200 -2.0430009 -2.0428648 -2.0426738 -2.0424207 -2.0421344 -2.0420523 -0.7435464 -0.7325019 -0.7321882 -0.3076114 -0.2611534 0.1931879 0.2016667 0.2557683 0.2765746 0.2878402 0.3145444 0.3413304 0.3940333 0.4151046 0.4346567 0.4388045 0.4609494 0.5360658 0.5571398 0.5849319 0.6352401 0.7261225 0.8049010 0.8600569 0.8698948 0.9403516 0.9597172 1.0328341 1.0858782 1.1239766 1.1565158 1.1768424 1.2602123 1.2662405 1.3589737 1.3915511 1.4252855 1.4906640 1.5800765 1.6176925 1.6421783 1.6949254 1.7622680 1.7988310 1.8334658 1.8585852 1.9327040 1.9403600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1518.664 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 911.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 236.675 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 1.19048 0.76190 0.71429 506 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203070 -3.4176853 -3.4169071 -3.4143123 -3.4121832 -3.4114452 -2.0536616 -2.0436156 -2.0434814 -2.0434297 -2.0433287 -2.0430207 -2.0428690 -2.0426772 -2.0424312 -2.0421477 -2.0420472 -0.7397942 -0.7353492 -0.7326879 -0.3103318 -0.2608608 0.1987207 0.2104098 0.2491304 0.2768395 0.2842101 0.3170386 0.3371258 0.3984880 0.4097735 0.4384694 0.4401267 0.4648897 0.5340344 0.5545024 0.5698477 0.6339439 0.7443427 0.7732080 0.8743622 0.9057649 0.9632958 0.9871426 0.9977497 1.0557633 1.0993634 1.1405211 1.1888826 1.2364294 1.2609977 1.3715220 1.4135584 1.4686868 1.5290415 1.5749940 1.6232161 1.6326512 1.7004632 1.7345210 1.7530244 1.8013532 1.8392208 1.9022297 1.9662251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 518.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 160.369 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.0, HORB = 0.0, DIAG = 2.8 K= 1.00000 0.52381 0.76190 507 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175679 -3.4174574 -3.4171501 -3.4170408 -3.4118567 -3.4117647 -2.0535564 -2.0435593 -2.0435314 -2.0434205 -2.0431538 -2.0429272 -2.0429048 -2.0426368 -2.0424228 -2.0421598 -2.0421505 -0.7532464 -0.7309881 -0.7272140 -0.2780448 -0.2726903 0.1523011 0.1941352 0.2675124 0.2887372 0.2949571 0.3053993 0.3808433 0.3933454 0.3986320 0.4063326 0.4124208 0.4362954 0.5414471 0.5859978 0.6092247 0.6596179 0.7201121 0.7996519 0.8487243 0.8658798 0.9135377 0.9665046 1.0294240 1.0757033 1.1280956 1.1499272 1.1979732 1.2573616 1.2721755 1.3182382 1.4212366 1.4827547 1.5226618 1.5546824 1.6077212 1.6285432 1.7048200 1.7816696 1.8086559 1.8263891 1.9266877 1.9576255 1.9739823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1254.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 340.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.57143 0.76190 508 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184176 -3.4174202 -3.4171857 -3.4161931 -3.4119455 -3.4116765 -2.0535655 -2.0435540 -2.0435200 -2.0434108 -2.0431904 -2.0429300 -2.0428919 -2.0426475 -2.0424270 -2.0421550 -2.0421261 -0.7521057 -0.7312144 -0.7277747 -0.2850986 -0.2678157 0.1564551 0.1937818 0.2688343 0.2863455 0.2975081 0.3031875 0.3689569 0.3917295 0.4072521 0.4126821 0.4154474 0.4421559 0.5482761 0.5814244 0.5983171 0.6573061 0.7104462 0.8129552 0.8437184 0.8538284 0.9039918 0.9562436 1.0379399 1.0935434 1.1519467 1.1771883 1.2133366 1.2371353 1.2951989 1.3190254 1.3991606 1.4396771 1.4935977 1.5023966 1.6148259 1.6647656 1.7567353 1.7792962 1.7983695 1.8450969 1.9101769 1.9519887 1.9931519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1304.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 386.544 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.61905 0.76190 509 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192187 -3.4173434 -3.4172615 -3.4153966 -3.4120245 -3.4115981 -2.0535615 -2.0435524 -2.0435071 -2.0434166 -2.0432414 -2.0429312 -2.0428845 -2.0426458 -2.0424097 -2.0421450 -2.0420735 -0.7498217 -0.7314984 -0.7293300 -0.2920218 -0.2638922 0.1671659 0.1945672 0.2652432 0.2823526 0.2993986 0.3031869 0.3579190 0.3878385 0.4111500 0.4206017 0.4262964 0.4489771 0.5404389 0.5784819 0.5867387 0.6415917 0.7074322 0.8298941 0.8498876 0.8618530 0.8920235 0.9583463 1.0495469 1.0960335 1.1563851 1.1785686 1.2170255 1.2495035 1.2741233 1.3545298 1.3754824 1.4304890 1.4625107 1.5128895 1.6087087 1.6937037 1.7390442 1.7948059 1.8166695 1.8664783 1.8741198 1.9159434 1.9555561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 537.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 399.053 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.66667 0.76190 510 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198502 -3.4173219 -3.4172819 -3.4147726 -3.4120860 -3.4115367 -2.0535503 -2.0435812 -2.0435034 -2.0434153 -2.0432910 -2.0429449 -2.0428534 -2.0426456 -2.0423992 -2.0421471 -2.0420223 -0.7466520 -0.7318167 -0.7317446 -0.2974292 -0.2616374 0.1833305 0.1962808 0.2569037 0.2795927 0.2957075 0.3079389 0.3490057 0.3864937 0.4105771 0.4280313 0.4352421 0.4560124 0.5309671 0.5617669 0.5795706 0.6306179 0.7133575 0.8188946 0.8627722 0.8818100 0.9161694 0.9687689 1.0529596 1.0814023 1.1450900 1.1665325 1.1870993 1.2350452 1.2920036 1.3627760 1.3973273 1.4380519 1.4758345 1.5633479 1.6073099 1.6713711 1.7174022 1.7670106 1.8212744 1.8486175 1.8608606 1.8914509 1.9444819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9028.001 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 186.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 173.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.6 K= 1.19048 0.71429 0.76190 511 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202534 -3.4173608 -3.4172426 -3.4143757 -3.4121259 -3.4114979 -2.0535403 -2.0436171 -2.0435051 -2.0434213 -2.0433138 -2.0429822 -2.0428556 -2.0426793 -2.0424177 -2.0421474 -2.0420263 -0.7429762 -0.7349424 -0.7319775 -0.3008631 -0.2606063 0.1978203 0.2023794 0.2444457 0.2789057 0.2918822 0.3115171 0.3430396 0.3881214 0.4064322 0.4332687 0.4387435 0.4619550 0.5306991 0.5470888 0.5647941 0.6270110 0.7281036 0.7919588 0.8829434 0.9052125 0.9671962 0.9767160 1.0194649 1.0734155 1.1010037 1.1710626 1.1769682 1.2254522 1.2665301 1.3882025 1.4301078 1.4647919 1.5207486 1.5802903 1.6281800 1.6458894 1.7055047 1.7362956 1.7598063 1.8080894 1.8333604 1.9029141 1.9784460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1532.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 836.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 224.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.23810 0.76190 0.76190 512 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203933 -3.4173742 -3.4172290 -3.4142390 -3.4121404 -3.4114853 -2.0535360 -2.0436533 -2.0434961 -2.0434503 -2.0433215 -2.0430003 -2.0428617 -2.0426841 -2.0424447 -2.0421448 -2.0420064 -0.7400284 -0.7376994 -0.7320526 -0.3020415 -0.2603265 0.1986662 0.2151773 0.2340384 0.2792003 0.2900102 0.3128185 0.3409171 0.3903650 0.4027235 0.4351648 0.4393713 0.4644448 0.5342277 0.5432620 0.5537276 0.6262731 0.7414358 0.7733997 0.8908091 0.9324647 0.9720832 0.9874129 1.0244227 1.0352254 1.0851142 1.1765471 1.1807930 1.2206888 1.2500000 1.3979074 1.4449226 1.4836254 1.5554119 1.5754368 1.6259112 1.6344696 1.7057464 1.7319580 1.7355376 1.7910286 1.8194531 1.8836740 1.9972254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1504.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 773.829 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 252.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.47619 0.80952 513 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175685 -3.4174588 -3.4171506 -3.4170403 -3.4118566 -3.4117662 -2.0535565 -2.0435881 -2.0435277 -2.0434403 -2.0431507 -2.0429239 -2.0429085 -2.0426520 -2.0424153 -2.0421727 -2.0421591 -0.7532617 -0.7309252 -0.7272144 -0.2827210 -0.2680196 0.1527215 0.1986654 0.2600664 0.2850561 0.2990739 0.3064181 0.3819568 0.3921912 0.4023632 0.4045252 0.4121890 0.4332293 0.5267430 0.5909543 0.6268498 0.6461205 0.7291489 0.8042506 0.8607631 0.8744159 0.9237771 0.9691398 1.0321742 1.0546294 1.1182286 1.1222326 1.1654837 1.2343529 1.2799721 1.3312387 1.4713239 1.4747157 1.5403781 1.6108275 1.6348210 1.6374115 1.6377176 1.7600440 1.7949969 1.8464686 1.8936330 1.9444496 1.9945314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1102.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 312.223 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.52381 0.80952 514 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180217 -3.4176073 -3.4170024 -3.4165907 -3.4118558 -3.4117649 -2.0535339 -2.0435685 -2.0435295 -2.0434202 -2.0431658 -2.0429307 -2.0428941 -2.0426371 -2.0424184 -2.0421617 -2.0421413 -0.7531064 -0.7309206 -0.7276701 -0.2769838 -0.2726015 0.1517106 0.1953964 0.2662126 0.2892919 0.2936965 0.3073618 0.3790841 0.3877704 0.4028183 0.4083399 0.4120287 0.4373688 0.5341329 0.5843283 0.6150698 0.6483274 0.7154187 0.8123232 0.8508704 0.8639786 0.9175937 0.9657161 1.0359243 1.0758401 1.1258610 1.1574756 1.1843970 1.2593937 1.2722138 1.3226609 1.4298480 1.4898651 1.5283145 1.5491128 1.6026648 1.6396996 1.7035690 1.7740223 1.7914510 1.8272948 1.9317380 1.9538674 1.9908352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1197.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 351.166 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.57143 0.80952 515 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188835 -3.4176911 -3.4169208 -3.4157352 -3.4119402 -3.4116803 -2.0535000 -2.0435671 -2.0435327 -2.0434193 -2.0432175 -2.0429171 -2.0428932 -2.0426473 -2.0424221 -2.0421504 -2.0420846 -0.7517093 -0.7310084 -0.7291083 -0.2822922 -0.2673022 0.1575275 0.1934592 0.2673216 0.2869518 0.2956405 0.3065914 0.3668909 0.3840153 0.4068066 0.4149326 0.4197508 0.4430009 0.5323218 0.5794744 0.5965175 0.6360030 0.7071098 0.8347846 0.8460482 0.8655656 0.9139158 0.9644162 1.0431769 1.0885742 1.1316613 1.1849818 1.1998798 1.2453704 1.2786235 1.3511061 1.4228632 1.4495932 1.5031110 1.5098808 1.6200242 1.6715259 1.7433872 1.7553079 1.8011961 1.8347266 1.8946519 1.9390197 1.9813661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 427.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.14286 0.61905 0.80952 516 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196094 -3.4177623 -3.4168512 -3.4150183 -3.4120107 -3.4116087 -2.0534612 -2.0435607 -2.0435190 -2.0434176 -2.0432690 -2.0429091 -2.0428467 -2.0426432 -2.0424003 -2.0421411 -2.0420162 -0.7492363 -0.7314384 -0.7311488 -0.2874497 -0.2631559 0.1704037 0.1930307 0.2617934 0.2832042 0.2999027 0.3048024 0.3569538 0.3806105 0.4062437 0.4219534 0.4306635 0.4496757 0.5238023 0.5694543 0.5762337 0.6256228 0.7076932 0.8247478 0.8728746 0.8913343 0.9079342 0.9728856 1.0520665 1.0896148 1.1340533 1.1687127 1.1928765 1.2351611 1.2951519 1.3903169 1.4062173 1.4589998 1.4798707 1.5287505 1.6230193 1.6875028 1.7330864 1.7607294 1.8217957 1.8467313 1.8514615 1.8687143 1.9593861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 648.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 188.544 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 1.19048 0.66667 0.80952 517 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201345 -3.4178138 -3.4168015 -3.4145030 -3.4120616 -3.4115576 -2.0534279 -2.0435987 -2.0435256 -2.0434178 -2.0433065 -2.0429380 -2.0428361 -2.0426475 -2.0423929 -2.0421444 -2.0419778 -0.7459790 -0.7344902 -0.7312916 -0.2911475 -0.2608333 0.1888892 0.1936634 0.2495492 0.2814089 0.2994174 0.3064464 0.3497248 0.3796794 0.4027656 0.4278715 0.4370678 0.4565815 0.5210994 0.5475171 0.5620043 0.6200175 0.7190662 0.8088845 0.8880104 0.9141723 0.9440640 0.9790390 1.0493863 1.0712908 1.1261695 1.1454182 1.1791944 1.2291017 1.2948332 1.3995313 1.4365907 1.4779460 1.5066793 1.5714547 1.6216053 1.6695899 1.7229943 1.7353941 1.7778753 1.8185350 1.8411817 1.8798512 1.9634535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 2.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1805.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 712.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 199.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.887 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 2.3 K= 1.23810 0.71429 0.80952 518 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204094 -3.4178414 -3.4167746 -3.4142345 -3.4120888 -3.4115311 -2.0534088 -2.0436502 -2.0435273 -2.0434369 -2.0433214 -2.0429509 -2.0428434 -2.0426668 -2.0424264 -2.0421547 -2.0419823 -0.7424110 -0.7379180 -0.7313795 -0.2930735 -0.2598581 0.1941930 0.2105401 0.2317617 0.2812421 0.2970859 0.3088160 0.3458129 0.3809116 0.3979547 0.4312577 0.4391414 0.4616869 0.5281474 0.5341047 0.5450450 0.6174440 0.7352821 0.7881110 0.9040169 0.9382621 0.9790782 0.9940676 1.0137254 1.0603165 1.0827538 1.1546864 1.1922753 1.2187009 1.2716817 1.4200098 1.4663650 1.4909380 1.5575424 1.5754508 1.6275333 1.6549250 1.7093412 1.7177287 1.7497094 1.7827399 1.8186735 1.8793866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 894.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 281.718 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.42857 0.85714 519 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179783 -3.4178722 -3.4167335 -3.4166276 -3.4119472 -3.4116766 -2.0535873 -2.0435968 -2.0435167 -2.0434362 -2.0431717 -2.0429227 -2.0429139 -2.0426608 -2.0424211 -2.0421689 -2.0421458 -0.7522867 -0.7310895 -0.7273158 -0.2928099 -0.2611071 0.1577995 0.2064783 0.2485334 0.2803940 0.3041182 0.3052090 0.3709326 0.4034946 0.4043779 0.4095436 0.4140358 0.4316868 0.5163909 0.5969655 0.6295989 0.6421502 0.7425841 0.8113060 0.8744961 0.8791012 0.9357095 0.9632160 1.0323589 1.0450612 1.0966303 1.1129404 1.1320945 1.1970013 1.3048704 1.3346030 1.4442713 1.5259629 1.5268743 1.6008169 1.6370667 1.6810703 1.6974504 1.7143220 1.7962585 1.8633500 1.8756112 1.9114834 1.9826533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 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) 62 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 857.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 297.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.47619 0.85714 520 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180210 -3.4176075 -3.4170032 -3.4165901 -3.4118551 -3.4117660 -2.0535336 -2.0435866 -2.0435210 -2.0434287 -2.0431606 -2.0429222 -2.0429021 -2.0426481 -2.0424118 -2.0421533 -2.0421461 -0.7531227 -0.7308516 -0.7276704 -0.2824325 -0.2671306 0.1521119 0.2000906 0.2584799 0.2849594 0.2979255 0.3089600 0.3797174 0.3885586 0.4042309 0.4079191 0.4114854 0.4337458 0.5219309 0.5890998 0.6306054 0.6352551 0.7269708 0.8132231 0.8646924 0.8747310 0.9277955 0.9654150 1.0361519 1.0607500 1.1008046 1.1375339 1.1559963 1.2397456 1.2819911 1.3325849 1.4742281 1.4831078 1.5378903 1.6064546 1.6261192 1.6379247 1.6640927 1.7475583 1.7843059 1.8440447 1.9038883 1.9472151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 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) 62 Time for los (hamilt) : 0.2 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 940.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 240.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.52381 0.85714 521 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185115 -3.4181101 -3.4165060 -3.4161076 -3.4118535 -3.4117657 -2.0534683 -2.0435841 -2.0435362 -2.0434253 -2.0431999 -2.0429021 -2.0428852 -2.0426431 -2.0424057 -2.0421556 -2.0420899 -0.7526995 -0.7307155 -0.7289925 -0.2749740 -0.2712482 0.1523645 0.1946951 0.2655267 0.2894094 0.2919863 0.3112273 0.3751870 0.3801233 0.4045910 0.4123580 0.4145994 0.4376265 0.5229231 0.5807333 0.6091050 0.6283092 0.7149932 0.8350424 0.8439553 0.8792277 0.9346211 0.9648109 1.0394652 1.0788098 1.1011030 1.1592319 1.1912666 1.2592522 1.2772567 1.3416246 1.4405717 1.5004574 1.5400220 1.5487264 1.5929578 1.6638118 1.6877903 1.7637464 1.7849749 1.8238795 1.9295475 1.9378376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 689.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 173.893 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 1.14286 0.57143 0.85714 522 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193166 -3.4181911 -3.4164304 -3.4153142 -3.4119307 -3.4116861 -2.0533978 -2.0435690 -2.0435457 -2.0434180 -2.0432498 -2.0429140 -2.0428739 -2.0426432 -2.0423996 -2.0421481 -2.0420125 -0.7510887 -0.7311852 -0.7306741 -0.2780766 -0.2662284 0.1600274 0.1911434 0.2658698 0.2872868 0.2940027 0.3111151 0.3644291 0.3762150 0.4029892 0.4176364 0.4252102 0.4431031 0.5163558 0.5740301 0.5793003 0.6197905 0.7105984 0.8284664 0.8653980 0.8983008 0.9298297 0.9735911 1.0466662 1.0893108 1.1050515 1.1723007 1.1891709 1.2445431 1.2926553 1.3919951 1.4437740 1.4699096 1.5135026 1.5256014 1.6276380 1.6769919 1.7148283 1.7469380 1.8069002 1.8205452 1.8721640 1.9069360 1.9685014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1422.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 640.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 133.881 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.5, HORB = 0.0, DIAG = 3.0 K= 1.19048 0.61905 0.85714 523 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199501 -3.4182542 -3.4163703 -3.4146919 -3.4119910 -3.4116234 -2.0533340 -2.0435828 -2.0435291 -2.0434084 -2.0432880 -2.0428976 -2.0428223 -2.0426361 -2.0423726 -2.0421444 -2.0419402 -0.7484915 -0.7340938 -0.7306945 -0.2815737 -0.2620859 0.1746984 0.1894270 0.2576667 0.2844417 0.2985561 0.3095922 0.3564601 0.3733255 0.3994265 0.4230634 0.4342646 0.4496969 0.5108258 0.5502347 0.5627347 0.6126466 0.7178435 0.8188193 0.8910425 0.9282511 0.9316348 0.9763331 1.0620684 1.0775335 1.1123044 1.1547717 1.1655339 1.2458852 1.3108821 1.4211317 1.4442860 1.4906383 1.5073248 1.5443637 1.6366212 1.6806639 1.7192661 1.7427783 1.8038408 1.8233424 1.8383850 1.8468269 1.9637072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1772.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 664.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 183.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 1.23810 0.66667 0.85714 524 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203562 -3.4182954 -3.4163326 -3.4142972 -3.4120306 -3.4115833 -2.0532908 -2.0436486 -2.0435323 -2.0434260 -2.0433141 -2.0429280 -2.0428394 -2.0426500 -2.0423915 -2.0421552 -2.0419418 -0.7452340 -0.7374874 -0.7307328 -0.2838016 -0.2598975 0.1887046 0.1941665 0.2426166 0.2833927 0.3011469 0.3085726 0.3514215 0.3727095 0.3942474 0.4271922 0.4386448 0.4563080 0.5139037 0.5287736 0.5465420 0.6077930 0.7337963 0.8046473 0.9113042 0.9435851 0.9657087 0.9822248 1.0370888 1.0769191 1.0918777 1.1310842 1.1761101 1.2543000 1.2964121 1.4341912 1.4658888 1.5105723 1.5420407 1.5761369 1.6301302 1.6815112 1.6993793 1.7305336 1.7601260 1.7851949 1.8363327 1.8683641 1.9772953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1316.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 308.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.28571 0.71429 0.85714 525 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204950 -3.4183095 -3.4163199 -3.4141600 -3.4120449 -3.4115696 -2.0532745 -2.0436532 -2.0435464 -2.0434191 -2.0433248 -2.0429032 -2.0428382 -2.0426315 -2.0423972 -2.0421494 -2.0418992 -0.7424511 -0.7403029 -0.7307506 -0.2845629 -0.2592356 0.1887295 0.2084353 0.2297650 0.2832365 0.3014911 0.3086456 0.3496726 0.3731348 0.3913043 0.4287566 0.4397267 0.4596003 0.5177522 0.5238150 0.5346793 0.6060375 0.7445660 0.7942689 0.9210764 0.9535348 0.9833374 0.9973475 1.0228411 1.0399185 1.0910654 1.1309216 1.1879140 1.2551139 1.2818265 1.4472037 1.4873280 1.5038374 1.5636092 1.5860295 1.6361776 1.6627201 1.7076873 1.7182442 1.7460167 1.7734269 1.8203443 1.8697654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 Time for al,bl (hamilt) : 0.0 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) : 0.2 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1248.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 145.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.8 K= 1.00000 0.38095 0.90476 526 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183712 -3.4182740 -3.4163284 -3.4162310 -3.4120354 -3.4115919 -2.0536466 -2.0436004 -2.0435273 -2.0434475 -2.0432094 -2.0429604 -2.0429119 -2.0426632 -2.0424389 -2.0421726 -2.0421400 -0.7503928 -0.7314627 -0.7275110 -0.3044370 -0.2552990 0.1658525 0.2165027 0.2363591 0.2763560 0.2992845 0.3115820 0.3603148 0.4073611 0.4146878 0.4153186 0.4188034 0.4319103 0.5112182 0.6010543 0.6155068 0.6551393 0.7544539 0.8200998 0.8682300 0.8998631 0.9479909 0.9515948 1.0340394 1.0477459 1.0734787 1.1001373 1.1131242 1.1644403 1.2812611 1.3496765 1.4538803 1.4817687 1.5773071 1.6112578 1.6210598 1.6822139 1.7050697 1.7636441 1.7797015 1.8566314 1.8975281 1.9147783 1.9549332 1.9992371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 748.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 217.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.42857 0.90476 527 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184178 -3.4174215 -3.4171857 -3.4161926 -3.4119447 -3.4116782 -2.0535651 -2.0435984 -2.0435249 -2.0434373 -2.0431847 -2.0429302 -2.0429164 -2.0426586 -2.0424212 -2.0421525 -2.0421461 -0.7521526 -0.7310113 -0.7277767 -0.2924303 -0.2602678 0.1570477 0.2082587 0.2465654 0.2805002 0.3009312 0.3096066 0.3698826 0.3965199 0.4091480 0.4120424 0.4136347 0.4315938 0.5136468 0.5952603 0.6192510 0.6443440 0.7422651 0.8176538 0.8754721 0.8881116 0.9332923 0.9578404 1.0359665 1.0546954 1.0781317 1.1111239 1.1421701 1.2063576 1.3063426 1.3326409 1.4474468 1.5148106 1.5305955 1.6093378 1.6387697 1.6886323 1.7003476 1.7088349 1.7855694 1.8663714 1.8875766 1.9101924 1.9857930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.2 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1265.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 297.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.47619 0.90476 528 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185105 -3.4181113 -3.4165062 -3.4161081 -3.4118528 -3.4117667 -2.0534681 -2.0436033 -2.0435248 -2.0434336 -2.0431988 -2.0429059 -2.0428971 -2.0426461 -2.0424088 -2.0421553 -2.0420994 -0.7527170 -0.7306448 -0.7289938 -0.2812315 -0.2648779 0.1521136 0.1990081 0.2583586 0.2848094 0.2962546 0.3134745 0.3746276 0.3825027 0.4052161 0.4126769 0.4138151 0.4333561 0.5151773 0.5840541 0.6100691 0.6293668 0.7288349 0.8288754 0.8569958 0.8939893 0.9406098 0.9610752 1.0399407 1.0643340 1.0792069 1.1309622 1.1848732 1.2583384 1.2818778 1.3359332 1.4746244 1.4898643 1.5306663 1.6016036 1.6245689 1.6349224 1.6962181 1.7452460 1.7732237 1.8407258 1.9113564 1.9623085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1463.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 272.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.52381 0.90476 529 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189772 -3.4185993 -3.4160283 -3.4156532 -3.4118498 -3.4117665 -2.0533648 -2.0435975 -2.0435468 -2.0434157 -2.0432520 -2.0428890 -2.0428766 -2.0426394 -2.0424014 -2.0421556 -2.0420155 -0.7520611 -0.7310533 -0.7303901 -0.2725337 -0.2683257 0.1539091 0.1915548 0.2657898 0.2884226 0.2917729 0.3160956 0.3708311 0.3727212 0.4015197 0.4163436 0.4200458 0.4372091 0.5104858 0.5752750 0.5849344 0.6162157 0.7205263 0.8351036 0.8514765 0.9120885 0.9411658 0.9809477 1.0405753 1.0658445 1.0933180 1.1556051 1.1970284 1.2560226 1.2923286 1.3752122 1.4481451 1.5151667 1.5490560 1.5593560 1.5863986 1.6618383 1.6895488 1.7597115 1.7874574 1.8120087 1.9166917 1.9276812 1.9824686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8615.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.790 144.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 294.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.0 K= 1.19048 0.57143 0.90476 530 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197062 -3.4186742 -3.4159605 -3.4149390 -3.4119193 -3.4116932 -2.0532677 -2.0435861 -2.0435583 -2.0434210 -2.0432988 -2.0428825 -2.0428184 -2.0426317 -2.0423791 -2.0421304 -2.0419319 -0.7502967 -0.7338049 -0.7302418 -0.2726077 -0.2647789 0.1631901 0.1865167 0.2643533 0.2879178 0.2932237 0.3165687 0.3623344 0.3689177 0.3970359 0.4197999 0.4300629 0.4426624 0.5029844 0.5541152 0.5653019 0.6060823 0.7230159 0.8237437 0.8807868 0.9318050 0.9437211 0.9820348 1.0568678 1.0654722 1.1087926 1.1588729 1.1707934 1.2514228 1.3175357 1.4318144 1.4544751 1.4996491 1.5282732 1.5459973 1.6371725 1.6747854 1.6921029 1.7441703 1.7920417 1.8174299 1.8620505 1.8776941 1.9642958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1152.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 422.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.23810 0.61905 0.90476 531 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202332 -3.4187275 -3.4159114 -3.4144244 -3.4119689 -3.4116413 -2.0531915 -2.0436307 -2.0435441 -2.0434126 -2.0433178 -2.0428577 -2.0428046 -2.0426191 -2.0423782 -2.0421271 -2.0418489 -0.7476530 -0.7370508 -0.7301729 -0.2746375 -0.2609044 0.1783796 0.1837226 0.2539291 0.2859585 0.2977891 0.3156976 0.3568985 0.3665528 0.3914197 0.4235603 0.4371301 0.4491587 0.5010667 0.5270324 0.5507309 0.5985760 0.7368598 0.8161543 0.9106939 0.9494249 0.9546497 0.9746653 1.0495077 1.0804551 1.1026624 1.1335549 1.1639065 1.2752853 1.3189310 1.4512163 1.4599265 1.5186101 1.5427302 1.5673279 1.6413869 1.6851651 1.7001234 1.7337851 1.7795700 1.7957073 1.8367263 1.8585827 1.9652418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2016.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 521.680 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.66667 0.90476 532 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205095 -3.4187567 -3.4158865 -3.4141573 -3.4119961 -3.4116141 -2.0531511 -2.0436669 -2.0435576 -2.0434196 -2.0433355 -2.0428901 -2.0428319 -2.0426392 -2.0423978 -2.0421537 -2.0418654 -0.7445236 -0.7404625 -0.7301498 -0.2757170 -0.2591094 0.1824571 0.1939560 0.2407494 0.2850977 0.3005496 0.3148548 0.3542223 0.3660856 0.3866204 0.4260790 0.4400303 0.4549916 0.5053401 0.5100651 0.5371971 0.5944910 0.7527526 0.8069028 0.9313459 0.9517390 0.9758589 0.9922025 1.0193455 1.0550697 1.1031780 1.1203497 1.1868868 1.2920799 1.2987906 1.4630733 1.4726582 1.5241165 1.5652057 1.5939264 1.6410745 1.6792390 1.7040953 1.7313510 1.7546288 1.7644740 1.8447762 1.8646430 1.9757789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1066.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 248.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.422 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.33333 0.95238 533 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187374 -3.4186531 -3.4159422 -3.4158596 -3.4121202 -3.4115112 -2.0537295 -2.0435886 -2.0435159 -2.0434610 -2.0432566 -2.0429953 -2.0429157 -2.0426739 -2.0424583 -2.0421632 -2.0421256 -0.7477225 -0.7320079 -0.7277822 -0.3167318 -0.2507244 0.1733969 0.2187983 0.2367820 0.2731078 0.2935633 0.3178301 0.3503049 0.4109721 0.4184820 0.4256225 0.4269185 0.4342612 0.5118687 0.5895328 0.6190396 0.6668952 0.7555147 0.8293760 0.8647594 0.9197094 0.9347571 0.9580382 1.0425147 1.0485158 1.0597226 1.0784582 1.1201108 1.1400554 1.2153161 1.3925004 1.4147231 1.5059982 1.5698753 1.6264858 1.6352419 1.6715332 1.6835338 1.7557114 1.7710601 1.8809928 1.9169092 1.9340847 1.9457364 1.9550405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1093.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 347.123 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.38095 0.95238 534 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187877 -3.4178365 -3.4167653 -3.4158195 -3.4120320 -3.4115938 -2.0536248 -2.0435999 -2.0435195 -2.0434450 -2.0432178 -2.0429605 -2.0429122 -2.0426629 -2.0424380 -2.0421536 -2.0421382 -0.7502662 -0.7313814 -0.7279787 -0.3039004 -0.2545749 0.1649460 0.2195890 0.2331283 0.2767644 0.2980436 0.3136914 0.3597988 0.4030945 0.4140495 0.4191142 0.4194024 0.4313099 0.5101603 0.5988865 0.6066747 0.6558701 0.7551650 0.8252146 0.8748144 0.9057001 0.9400840 0.9453558 1.0407275 1.0494394 1.0629598 1.0864546 1.1377588 1.1763913 1.2829290 1.3462921 1.4547633 1.4673020 1.5804050 1.6178995 1.6361164 1.6555393 1.7218602 1.7698931 1.7776768 1.8664412 1.8986490 1.9082637 1.9559670 1.9754548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) : 0.2 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1271.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 132.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.314 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.9 K= 1.09524 0.42857 0.95238 535 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188830 -3.4176910 -3.4169213 -3.4157353 -3.4119391 -3.4116814 -2.0535000 -2.0436047 -2.0435251 -2.0434311 -2.0432056 -2.0429229 -2.0429115 -2.0426555 -2.0424166 -2.0421420 -2.0420937 -0.7517579 -0.7307997 -0.7291118 -0.2908919 -0.2582402 0.1562412 0.2067034 0.2470059 0.2811685 0.2984393 0.3145922 0.3670623 0.3894157 0.4080970 0.4147934 0.4187079 0.4305627 0.5105860 0.5888310 0.5986701 0.6403088 0.7450700 0.8282747 0.8727595 0.9080938 0.9316265 0.9502743 1.0417796 1.0504406 1.0698074 1.1084503 1.1811784 1.2344160 1.3012646 1.3318118 1.4428345 1.4939938 1.5247863 1.6147373 1.6312197 1.6925795 1.7171163 1.7353102 1.7764055 1.8632368 1.9005509 1.9330733 1.9751235 1.9985313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 320.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.47619 0.95238 536 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4189770 -3.4185993 -3.4160280 -3.4156528 -3.4118478 -3.4117678 -2.0533652 -2.0436105 -2.0435376 -2.0434225 -2.0432528 -2.0428695 -2.0428583 -2.0426278 -2.0423880 -2.0421410 -2.0420113 -0.7520779 -0.7310540 -0.7303211 -0.2792115 -0.2613897 0.1524711 0.1948675 0.2599704 0.2849442 0.2956314 0.3185031 0.3688131 0.3766755 0.4021389 0.4170956 0.4182469 0.4327788 0.5072289 0.5774564 0.5834034 0.6200672 0.7349448 0.8412891 0.8458480 0.9239089 0.9345333 0.9827601 1.0367323 1.0504080 1.0847976 1.1380814 1.2089761 1.2665477 1.2886119 1.3527934 1.4680709 1.4944635 1.5227342 1.6009264 1.6235135 1.6373402 1.7219006 1.7548602 1.7691712 1.8302538 1.9195523 1.9569280 1.9934811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 853.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 223.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.414 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 1.19048 0.52381 0.95238 537 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194075 -3.4190611 -3.4155798 -3.4152369 -3.4118443 -3.4117672 -2.0532333 -2.0436018 -2.0435682 -2.0434167 -2.0433045 -2.0428609 -2.0428148 -2.0426177 -2.0423740 -2.0421199 -2.0419042 -0.7512445 -0.7336533 -0.7299731 -0.2700757 -0.2637725 0.1557877 0.1857702 0.2666283 0.2882367 0.2923018 0.3218108 0.3658545 0.3671500 0.3961188 0.4186011 0.4252858 0.4369205 0.4990686 0.5577707 0.5680997 0.6027417 0.7327595 0.8282664 0.8654629 0.9327900 0.9438384 1.0080742 1.0418109 1.0480608 1.1060558 1.1586422 1.1873902 1.2556995 1.3193599 1.4129843 1.4443113 1.5321187 1.5623658 1.5749973 1.5854358 1.6510951 1.6961033 1.7567010 1.7764539 1.8147025 1.9077115 1.9230214 1.9605483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2327.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 568.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.23810 0.57143 0.95238 538 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200434 -3.4191274 -3.4155218 -3.4146174 -3.4119053 -3.4117038 -2.0531218 -2.0436157 -2.0435827 -2.0434232 -2.0433379 -2.0428415 -2.0428085 -2.0426250 -2.0423954 -2.0421311 -2.0418273 -0.7494018 -0.7367238 -0.7297507 -0.2662102 -0.2630944 0.1658862 0.1796670 0.2630581 0.2890693 0.2934133 0.3231381 0.3611318 0.3626241 0.3896679 0.4206277 0.4340127 0.4421664 0.4924916 0.5292259 0.5551513 0.5911408 0.7429739 0.8210221 0.8976845 0.9403285 0.9531843 0.9913353 1.0458226 1.0723770 1.1243548 1.1466736 1.1573379 1.2784800 1.3365196 1.4437825 1.4644158 1.5321629 1.5574029 1.5672396 1.6490256 1.6676292 1.6839182 1.7265380 1.7844730 1.8055165 1.8576298 1.8841356 1.9638381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1837.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 612.523 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.61905 0.95238 539 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204513 -3.4191699 -3.4154852 -3.4142228 -3.4119426 -3.4116637 -2.0530479 -2.0436517 -2.0435864 -2.0434131 -2.0433507 -2.0428548 -2.0428082 -2.0426332 -2.0423759 -2.0421458 -2.0418199 -0.7467991 -0.7400377 -0.7296315 -0.2669902 -0.2598461 0.1762732 0.1792424 0.2528618 0.2872136 0.2977705 0.3229803 0.3584263 0.3608607 0.3835698 0.4234781 0.4394429 0.4482086 0.4921892 0.5053419 0.5413393 0.5843131 0.7598954 0.8175482 0.9306353 0.9464198 0.9616200 0.9794864 1.0316680 1.0709030 1.1137653 1.1277859 1.1848459 1.3157973 1.3228722 1.4459831 1.4761103 1.5384462 1.5765915 1.5971271 1.6380453 1.6849546 1.7019061 1.7421675 1.7642348 1.7727259 1.8453327 1.8793188 1.9580531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1260.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 435.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.071 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.33333 0.66667 0.95238 540 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205913 -3.4191850 -3.4154728 -3.4140890 -3.4119567 -3.4116497 -2.0530225 -2.0437055 -2.0435667 -2.0434211 -2.0433616 -2.0428770 -2.0428258 -2.0426468 -2.0424006 -2.0421674 -2.0418243 -0.7443479 -0.7427215 -0.7295955 -0.2673118 -0.2587641 0.1752187 0.1865540 0.2464866 0.2865396 0.2994651 0.3227023 0.3576783 0.3605548 0.3808236 0.4248480 0.4410494 0.4519678 0.4944485 0.4944721 0.5347029 0.5820184 0.7690975 0.8155016 0.9421984 0.9453132 0.9732632 0.9894847 1.0104879 1.0518898 1.1144055 1.1251125 1.2071104 1.3059039 1.3321179 1.4484593 1.4818561 1.5396272 1.5877587 1.5926116 1.6504830 1.6881415 1.7215466 1.7370322 1.7443515 1.7679986 1.8640232 1.8708222 1.9450477 1.9945618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 659 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 659 128 allocate hpanel 0.6 MB dimensions 659 128 allocate spanelus 0.6 MB dimensions 659 128 allocate slen 0.6 MB dimensions 659 128 allocate x2 0.6 MB dimensions 659 128 allocate legendre 8.4 MB dimensions 659 13 128 allocate al,bl (row) 0.2 MB dimensions 659 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 659 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 280.580 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1244.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 204.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 705.707 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.5 K= 1.00000 0.28571 1.00000 541 MATRIX SIZE 659 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4190722 -3.4190025 -3.4155856 -3.4155187 -3.4121992 -3.4114393 -2.0538298 -2.0435862 -2.0435184 -2.0434581 -2.0433143 -2.0430570 -2.0429218 -2.0427055 -2.0424820 -2.0421696 -2.0421061 -0.7444902 -0.7326758 -0.7281040 -0.3288787 -0.2473998 0.1738526 0.2181365 0.2495048 0.2706266 0.2895610 0.3237307 0.3410750 0.4141966 0.4203758 0.4355002 0.4362020 0.4389278 0.5186814 0.5734123 0.6297326 0.6782788 0.7429836 0.8371141 0.8665689 0.9142171 0.9361470 0.9622413 1.0253571 1.0488601 1.0730642 1.0835482 1.1269657 1.1355168 1.1490014 1.3558529 1.4453648 1.5290173 1.5448698 1.6242751 1.6354775 1.6484635 1.7097449 1.7167370 1.7397913 1.8547244 1.9214779 1.9332825 1.9562641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1525.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1098.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 283.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.33333 1.00000 542 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4191235 -3.4182386 -3.4163561 -3.4154773 -3.4121136 -3.4115148 -2.0537082 -2.0435758 -2.0435289 -2.0434598 -2.0432439 -2.0429784 -2.0429054 -2.0426569 -2.0424412 -2.0421549 -2.0421278 -0.7476063 -0.7319245 -0.7282594 -0.3159881 -0.2501892 0.1726199 0.2206837 0.2346459 0.2737866 0.2924209 0.3193599 0.3500658 0.4085970 0.4175175 0.4270709 0.4279281 0.4335761 0.5120552 0.5845217 0.6135652 0.6665590 0.7578305 0.8341116 0.8715497 0.9214397 0.9273002 0.9519730 1.0339520 1.0492804 1.0608251 1.0742470 1.1425101 1.1547567 1.2175839 1.3906029 1.4016841 1.4946424 1.5853785 1.6232810 1.6388300 1.6530494 1.7024517 1.7655831 1.7723957 1.8925142 1.8994496 1.9085956 1.9572550 1.9643938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1425.474 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 209.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.705 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 1.09524 0.38095 1.00000 543 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4192196 -3.4173443 -3.4172624 -3.4153968 -3.4120223 -3.4116003 -2.0535615 -2.0435928 -2.0435280 -2.0434306 -2.0432459 -2.0429676 -2.0429055 -2.0426424 -2.0424300 -2.0421301 -2.0420885 -0.7498940 -0.7311627 -0.7293356 -0.3019372 -0.2528795 0.1633813 0.2175128 0.2341667 0.2782156 0.2961524 0.3175232 0.3583309 0.3964932 0.4117924 0.4202347 0.4253740 0.4296556 0.5098849 0.5847531 0.5953026 0.6516150 0.7585789 0.8329156 0.8867016 0.9198471 0.9224933 0.9315304 1.0245119 1.0588031 1.0658767 1.0967645 1.1780053 1.2086790 1.2884529 1.3346627 1.4376589 1.4425309 1.5692963 1.6236751 1.6405356 1.6557350 1.7516444 1.7835300 1.7849495 1.8752617 1.8972433 1.9061016 1.9498530 1.9548339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 790.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1449.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 248.492 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.42857 1.00000 544 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193162 -3.4181917 -3.4164302 -3.4153137 -3.4119294 -3.4116873 -2.0533988 -2.0436084 -2.0435360 -2.0434284 -2.0432615 -2.0428777 -2.0428754 -2.0426356 -2.0423976 -2.0421312 -2.0420163 -0.7511367 -0.7311887 -0.7304722 -0.2882949 -0.2551652 0.1552914 0.2012965 0.2499772 0.2826216 0.2977428 0.3191963 0.3633435 0.3830258 0.4045472 0.4177985 0.4217918 0.4307489 0.5068466 0.5756210 0.5808012 0.6299270 0.7508881 0.8363832 0.8602555 0.9212700 0.9328089 0.9611552 1.0219251 1.0705766 1.0751771 1.1266494 1.2200096 1.2611568 1.2920452 1.3366081 1.4356275 1.4649879 1.5137087 1.6190269 1.6317437 1.6988061 1.7396945 1.7540300 1.7828078 1.8517091 1.9138744 1.9512239 1.9636977 1.9891525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 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) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1422.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1828.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 411.322 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.47619 1.00000 545 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4194081 -3.4190605 -3.4155807 -3.4152366 -3.4118426 -3.4117695 -2.0532334 -2.0436093 -2.0435519 -2.0434250 -2.0433126 -2.0428369 -2.0428270 -2.0426172 -2.0423756 -2.0421186 -2.0418987 -0.7512605 -0.7336551 -0.7299108 -0.2765183 -0.2568994 0.1528806 0.1877759 0.2627222 0.2860649 0.2960200 0.3240208 0.3632612 0.3716925 0.3969472 0.4186146 0.4216919 0.4340122 0.4989835 0.5586208 0.5704705 0.6053529 0.7455859 0.8342389 0.8523277 0.9230543 0.9423598 1.0075779 1.0330755 1.0588195 1.0983014 1.1565707 1.2113696 1.2647668 1.3099663 1.3829723 1.4441870 1.5020723 1.5203041 1.6119152 1.6283377 1.6448822 1.7260081 1.7515836 1.7778602 1.8302783 1.9353590 1.9359807 1.9753767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1280.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 282.146 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.414 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.52381 1.00000 546 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4197919 -3.4194850 -3.4151715 -3.4148680 -3.4118386 -3.4117697 -2.0530851 -2.0436147 -2.0436037 -2.0434226 -2.0433578 -2.0428219 -2.0428010 -2.0426220 -2.0424035 -2.0421263 -2.0418167 -0.7503218 -0.7365509 -0.7295027 -0.2676028 -0.2580763 0.1573214 0.1777114 0.2676336 0.2897627 0.2928285 0.3287365 0.3601091 0.3643854 0.3892953 0.4178682 0.4296053 0.4377897 0.4893658 0.5338387 0.5591814 0.5868493 0.7510897 0.8220124 0.8801271 0.9294468 0.9432207 1.0259978 1.0486146 1.0520956 1.1318029 1.1599837 1.1723255 1.2735198 1.3451029 1.4238897 1.4464214 1.5483881 1.5867206 1.5908000 1.5925180 1.6551649 1.6900527 1.7317922 1.7773028 1.8234656 1.9135854 1.9150358 1.9579741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8615.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1360.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 400.736 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.28571 0.57143 1.00000 547 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203220 -3.4195411 -3.4151251 -3.4143551 -3.4118873 -3.4117173 -2.0529733 -2.0436488 -2.0436179 -2.0434063 -2.0433854 -2.0428378 -2.0428120 -2.0426233 -2.0423882 -2.0421385 -2.0417727 -0.7484831 -0.7396783 -0.7292434 -0.2618760 -0.2587738 0.1668495 0.1712173 0.2630988 0.2898482 0.2947142 0.3308057 0.3571727 0.3617197 0.3820055 0.4201824 0.4371626 0.4419777 0.4834623 0.5069486 0.5458583 0.5762744 0.7665484 0.8201079 0.9156444 0.9387393 0.9412106 0.9972133 1.0456758 1.0694921 1.1337976 1.1450533 1.1789752 1.3191546 1.3483162 1.4192854 1.4850356 1.5564818 1.5848175 1.5965331 1.6499014 1.6698728 1.6820041 1.7226421 1.7755915 1.7993912 1.8581547 1.9113279 1.9602310 1.9810980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 168.041 Mflops Seclr4(Backtransform (CPU)) : 0.110 61.440 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.4 K= 1.33333 0.61905 1.00000 548 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205984 -3.4195706 -3.4151007 -3.4140887 -3.4119141 -3.4116899 -2.0529136 -2.0436852 -2.0436420 -2.0434282 -2.0433873 -2.0428436 -2.0427968 -2.0426407 -2.0423857 -2.0421525 -2.0417533 -0.7460237 -0.7427710 -0.7291202 -0.2591492 -0.2590902 0.1680813 0.1757769 0.2560907 0.2881004 0.2980555 0.3309011 0.3558917 0.3616030 0.3770278 0.4235055 0.4412732 0.4466050 0.4823431 0.4872196 0.5360911 0.5714620 0.7793060 0.8247449 0.9378428 0.9384994 0.9537456 0.9866744 1.0191487 1.0620959 1.1202131 1.1424743 1.2219063 1.3250609 1.3618587 1.4193509 1.4890445 1.5518783 1.5999556 1.6025006 1.6419309 1.6947349 1.7208723 1.7441688 1.7597404 1.7779106 1.8576040 1.9038578 1.9275343 1.9666225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 456.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 186.673 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.38095 0.38095 0.38095 549 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4206709 -3.4199195 -3.4147644 -3.4140262 -3.4118837 -3.4117195 -2.0528014 -2.0436580 -2.0436290 -2.0434860 -2.0434336 -2.0428188 -2.0427955 -2.0426406 -2.0424120 -2.0421646 -2.0416849 -0.7457808 -0.7446650 -0.7286019 -0.2699594 -0.2387831 0.1516112 0.1624231 0.2668192 0.2957963 0.2977603 0.3436467 0.3519250 0.3711541 0.3735858 0.4076632 0.4255972 0.4423463 0.4778850 0.5206192 0.5340306 0.5552592 0.8081286 0.8331246 0.8489340 0.8598362 0.9624483 0.9898651 1.0769568 1.1188793 1.1709668 1.2334895 1.2860098 1.2961985 1.3313489 1.3447211 1.4099296 1.4609756 1.5854943 1.6551987 1.6930555 1.7052103 1.7303997 1.7730081 1.8207594 1.8674863 1.8757786 1.9021747 1.9707949 1.9715026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 970.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 218.453 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.42857 0.42857 0.38095 550 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207285 -3.4204503 -3.4142554 -3.4139815 -3.4118301 -3.4117684 -2.0526377 -2.0436826 -2.0436675 -2.0434857 -2.0434487 -2.0427749 -2.0427465 -2.0426444 -2.0423957 -2.0422055 -2.0416438 -0.7465823 -0.7461030 -0.7280396 -0.2629522 -0.2349946 0.1480771 0.1498758 0.2749530 0.2956635 0.2983575 0.3503286 0.3578663 0.3646026 0.3694695 0.4095782 0.4295561 0.4435703 0.4621245 0.4865274 0.5337664 0.5423734 0.8039641 0.8394454 0.8661628 0.8756277 0.9846903 0.9916122 1.0607914 1.0936840 1.1261410 1.2649909 1.2920233 1.3162736 1.3547788 1.4104136 1.4505366 1.5454402 1.5904897 1.6359311 1.6913220 1.7076609 1.7304237 1.7571985 1.8029261 1.8089586 1.8750203 1.8844571 1.9471717 1.9787957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1292.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 425.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.47619 0.47619 0.38095 551 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207589 -3.4207283 -3.4139885 -3.4139586 -3.4118017 -3.4117939 -2.0525480 -2.0437113 -2.0436780 -2.0434696 -2.0434459 -2.0427534 -2.0427419 -2.0426398 -2.0423905 -2.0422238 -2.0415872 -0.7469505 -0.7468543 -0.7277571 -0.2599698 -0.2322982 0.1435009 0.1467794 0.2778643 0.2952134 0.2995983 0.3505804 0.3612355 0.3619946 0.3678910 0.4262213 0.4371020 0.4442356 0.4486667 0.4542294 0.5336076 0.5349620 0.8033669 0.8571747 0.8687361 0.8781656 1.0035127 1.0085666 1.0548707 1.0659809 1.0809574 1.2853936 1.2963338 1.3361385 1.3555985 1.4724091 1.4922476 1.5954039 1.6110394 1.6247997 1.6354823 1.7089269 1.7295189 1.7445784 1.7674983 1.7874530 1.8782835 1.9034611 1.9332203 1.9535413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1310.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 453.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.00000 1.00000 0.38095 552 MATRIX SIZE 640 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200719 -3.4200719 -3.4144834 -3.4144834 -3.4124370 -3.4112180 -2.0542878 -2.0435057 -2.0435057 -2.0434349 -2.0434349 -2.0430298 -2.0428931 -2.0426793 -2.0424675 -2.0420593 -2.0420018 -0.7361020 -0.7295086 -0.7295086 -0.3623363 -0.2539515 0.1461422 0.2453890 0.2653406 0.2653406 0.3116459 0.3434400 0.3434400 0.4186974 0.4255274 0.4640669 0.4868742 0.4868742 0.5094943 0.6291915 0.6453402 0.6831933 0.6831933 0.7510614 0.8483923 0.8910526 0.9350396 0.9379465 0.9529577 0.9529577 1.0951350 1.1217705 1.1217705 1.2673376 1.3541156 1.3541156 1.3641564 1.4392191 1.4651177 1.4651177 1.5298239 1.5702771 1.5836867 1.7387319 1.8129053 1.8129053 1.9030682 1.9620987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8779.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1316.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 438.958 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.954 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.42857 0.38095 0.42857 553 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4206680 -3.4202104 -3.4144853 -3.4140349 -3.4118503 -3.4117504 -2.0527214 -2.0436688 -2.0436472 -2.0434748 -2.0434398 -2.0427931 -2.0427790 -2.0426471 -2.0424015 -2.0421894 -2.0416795 -0.7469302 -0.7446599 -0.7283199 -0.2653262 -0.2381631 0.1504467 0.1563386 0.2716082 0.2946153 0.2978734 0.3488652 0.3527992 0.3665544 0.3719706 0.4092970 0.4276919 0.4428967 0.4696702 0.5003868 0.5357267 0.5492897 0.8091024 0.8389983 0.8524763 0.8700691 0.9759398 0.9908307 1.0617319 1.1069400 1.1473531 1.2412515 1.2936828 1.3032901 1.3362038 1.3921441 1.4278193 1.5087671 1.5936640 1.6403651 1.6942190 1.7218895 1.7295336 1.7428074 1.8025233 1.8371929 1.8713089 1.9125991 1.9630322 1.9784036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1304.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 302.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.730 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.47619 0.42857 0.42857 554 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207126 -3.4206189 -3.4140923 -3.4140008 -3.4118093 -3.4117881 -2.0525928 -2.0436952 -2.0436824 -2.0434781 -2.0434527 -2.0427560 -2.0427439 -2.0426451 -2.0423974 -2.0422200 -2.0416135 -0.7471954 -0.7460558 -0.7278994 -0.2609873 -0.2341994 0.1470053 0.1475939 0.2767161 0.2954407 0.2983756 0.3503587 0.3599549 0.3626316 0.3685445 0.4162552 0.4337754 0.4437529 0.4546903 0.4712144 0.5349207 0.5381372 0.8082516 0.8461327 0.8653393 0.8795374 0.9907068 0.9956699 1.0614137 1.0796160 1.1040784 1.2761882 1.3033140 1.3208299 1.3434172 1.4462538 1.4677038 1.5822369 1.6031595 1.6257379 1.6605480 1.7169751 1.7183863 1.7592316 1.7868757 1.7937594 1.8768499 1.8820052 1.9506902 1.9674231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1386.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 444.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.954 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.52381 0.47619 0.42857 555 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207595 -3.4207286 -3.4139889 -3.4139594 -3.4118020 -3.4117939 -2.0525501 -2.0436946 -2.0436746 -2.0434762 -2.0434693 -2.0427563 -2.0427361 -2.0426478 -2.0423776 -2.0422253 -2.0416130 -0.7469138 -0.7468910 -0.7277583 -0.2597949 -0.2325218 0.1439664 0.1466404 0.2778820 0.2959923 0.2986163 0.3505165 0.3604623 0.3622134 0.3680027 0.4310794 0.4351217 0.4442210 0.4476115 0.4519635 0.5339434 0.5348140 0.8086967 0.8609394 0.8662086 0.8711291 1.0038683 1.0083511 1.0579325 1.0633366 1.0807021 1.2885962 1.3080184 1.3320819 1.3405486 1.4812918 1.4833906 1.6069869 1.6089014 1.6222131 1.6380984 1.7233716 1.7271921 1.7442506 1.7522202 1.7894177 1.8744293 1.9053277 1.9350006 1.9405099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1518.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 499.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.756 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.2, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.95238 0.42857 556 MATRIX SIZE 649 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200440 -3.4200402 -3.4145172 -3.4145143 -3.4124302 -3.4112246 -2.0542707 -2.0435226 -2.0435225 -2.0434391 -2.0434313 -2.0430482 -2.0429398 -2.0427084 -2.0424662 -2.0421355 -2.0420212 -0.7360879 -0.7300731 -0.7294584 -0.3592653 -0.2565402 0.1507005 0.2444371 0.2642992 0.2652235 0.3125339 0.3401695 0.3427611 0.4180848 0.4278325 0.4632304 0.4835880 0.4839601 0.5137986 0.6230703 0.6341181 0.6820358 0.6870137 0.7602371 0.8468152 0.8994314 0.9282582 0.9390981 0.9601845 0.9624336 1.0833339 1.1096306 1.1151238 1.2766782 1.3526748 1.3556888 1.3591699 1.4383788 1.4830681 1.4871733 1.5498834 1.5852070 1.6053446 1.7159805 1.7885030 1.7958916 1.8918618 1.9668110 1.9841580 1.9871301 1.9966093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8861.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1476.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 485.567 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.191 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.38095 0.47619 557 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4205889 -3.4204354 -3.4142676 -3.4141166 -3.4118171 -3.4117830 -2.0526793 -2.0436960 -2.0436681 -2.0434714 -2.0434489 -2.0427834 -2.0427789 -2.0426481 -2.0423995 -2.0421974 -2.0416735 -0.7477378 -0.7444468 -0.7281724 -0.2626730 -0.2380432 0.1504732 0.1524793 0.2745121 0.2930810 0.2984758 0.3503159 0.3550728 0.3633884 0.3712941 0.4109887 0.4323321 0.4427596 0.4630717 0.4876986 0.5385908 0.5445772 0.8096865 0.8421196 0.8513611 0.8840523 0.9807314 0.9879917 1.0596767 1.1012052 1.1257018 1.2486182 1.2969297 1.3018634 1.3365454 1.4315384 1.4417605 1.5532455 1.5869938 1.6380171 1.6813241 1.6930152 1.7242186 1.7431241 1.8019043 1.8190339 1.8842027 1.9129664 1.9652637 1.9838822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 490.018 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.709 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.52381 0.42857 0.47619 558 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4207124 -3.4206189 -3.4140922 -3.4140003 -3.4118085 -3.4117877 -2.0525927 -2.0436763 -2.0436628 -2.0434643 -2.0434556 -2.0427558 -2.0427391 -2.0426358 -2.0423788 -2.0422188 -2.0416121 -0.7471919 -0.7460578 -0.7279007 -0.2607275 -0.2345267 0.1466308 0.1484816 0.2766814 0.2956968 0.2977896 0.3502940 0.3589713 0.3630360 0.3685497 0.4184793 0.4338628 0.4436975 0.4539047 0.4692878 0.5349707 0.5383437 0.8107114 0.8495864 0.8632973 0.8777209 0.9884925 0.9977602 1.0614879 1.0776843 1.1030656 1.2729461 1.3154888 1.3224441 1.3322971 1.4499276 1.4649665 1.5836443 1.6078582 1.6288902 1.6584516 1.7193978 1.7216480 1.7536435 1.7769591 1.8003482 1.8609198 1.8970264 1.9538052 1.9600904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9238.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1539.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 499.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.90476 0.47619 559 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199569 -3.4199454 -3.4146147 -3.4146054 -3.4124081 -3.4112440 -2.0542212 -2.0435260 -2.0435058 -2.0434439 -2.0434275 -2.0430652 -2.0429428 -2.0427129 -2.0424470 -2.0421389 -2.0420607 -0.7358479 -0.7316996 -0.7293097 -0.3538319 -0.2587776 0.1575631 0.2420796 0.2631651 0.2654869 0.3151347 0.3304755 0.3405227 0.4171656 0.4309044 0.4607476 0.4759182 0.4760423 0.5230412 0.6026756 0.6329561 0.6792539 0.6928349 0.7807697 0.8373004 0.9139585 0.9162352 0.9357805 0.9679142 0.9830927 1.0761754 1.1023162 1.1177321 1.2816892 1.3379827 1.3384447 1.3563654 1.4396288 1.5047518 1.5252549 1.5796584 1.6161499 1.6326052 1.6836580 1.7628052 1.7955927 1.8563342 1.9527569 1.9635888 1.9808109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1504.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 488.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.170 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.95238 0.47619 560 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200887 -3.4199362 -3.4146221 -3.4144717 -3.4124216 -3.4112311 -2.0542534 -2.0435038 -2.0435028 -2.0434252 -2.0434230 -2.0430506 -2.0429194 -2.0426954 -2.0424345 -2.0421036 -2.0420595 -0.7360727 -0.7301318 -0.7299037 -0.3560923 -0.2592078 0.1552650 0.2431504 0.2633434 0.2655802 0.3133594 0.3365744 0.3423138 0.4176820 0.4302076 0.4624338 0.4789940 0.4838470 0.5163708 0.6165265 0.6254607 0.6798348 0.6917089 0.7673919 0.8466447 0.9079915 0.9219263 0.9453257 0.9518429 0.9772568 1.0721666 1.0974598 1.1160933 1.2844778 1.3384959 1.3483802 1.3861536 1.4417830 1.4831278 1.5187221 1.5572662 1.6001103 1.6268531 1.7003598 1.7667779 1.7806392 1.8833299 1.9433131 1.9684993 1.9701073 1.9882445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 534.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 306.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.840 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.42857 0.52381 561 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207289 -3.4204504 -3.4142555 -3.4139815 -3.4118301 -3.4117687 -2.0526376 -2.0436809 -2.0436725 -2.0434722 -2.0434528 -2.0427745 -2.0427456 -2.0426451 -2.0423935 -2.0422073 -2.0416436 -0.7465627 -0.7461204 -0.7280460 -0.2622462 -0.2358867 0.1480367 0.1513548 0.2748317 0.2963518 0.2967322 0.3501169 0.3562531 0.3650044 0.3691769 0.4142036 0.4290404 0.4435718 0.4612829 0.4818519 0.5339208 0.5429496 0.8107105 0.8459677 0.8630158 0.8706171 0.9875840 0.9896554 1.0597024 1.0871500 1.1245419 1.2587435 1.3088445 1.3237727 1.3354254 1.4164046 1.4476208 1.5484378 1.6103491 1.6318821 1.6899745 1.7112256 1.7320120 1.7557366 1.7866644 1.8144244 1.8467870 1.9057372 1.9572728 1.9678870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1748.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 405.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.85714 0.52381 562 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198121 -3.4197913 -3.4147761 -3.4147551 -3.4123729 -3.4112759 -2.0541441 -2.0435385 -2.0434706 -2.0434396 -2.0434170 -2.0430804 -2.0429501 -2.0427116 -2.0424607 -2.0421244 -2.0421204 -0.7354152 -0.7342044 -0.7290772 -0.3463756 -0.2604815 0.1658911 0.2363754 0.2642272 0.2663002 0.3158029 0.3193151 0.3367524 0.4148530 0.4340759 0.4566333 0.4672213 0.4674567 0.5338914 0.5830271 0.6316347 0.6760784 0.7004415 0.8059721 0.8229908 0.8956587 0.9041176 0.9636997 0.9651733 1.0083256 1.0858254 1.1095447 1.1248054 1.2748633 1.3114818 1.3269769 1.3601350 1.4463446 1.5176024 1.5694519 1.6019302 1.6071004 1.6344044 1.7136384 1.7598309 1.7995484 1.8246249 1.9400319 1.9478274 1.9820119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1856.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 436.777 Mflops Seclr4(Backtransform (CPU)) : 0.010 703.575 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.90476 0.52381 563 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200724 -3.4197718 -3.4147896 -3.4144924 -3.4124009 -3.4112503 -2.0542037 -2.0435267 -2.0435004 -2.0434383 -2.0434250 -2.0430808 -2.0429477 -2.0427060 -2.0424420 -2.0421108 -2.0420897 -0.7358315 -0.7316626 -0.7298363 -0.3506589 -0.2613760 0.1619274 0.2402517 0.2629726 0.2661531 0.3158032 0.3268839 0.3400121 0.4171876 0.4328191 0.4600076 0.4713781 0.4777938 0.5232686 0.5988044 0.6238655 0.6771302 0.6980377 0.7846325 0.8397570 0.9064250 0.9252732 0.9382468 0.9631798 0.9897545 1.0653726 1.1000918 1.1226217 1.2825006 1.3230685 1.3413005 1.3910107 1.4468381 1.4968235 1.5498190 1.5744970 1.6113842 1.6525167 1.6941459 1.7442063 1.7838769 1.8529855 1.9226289 1.9503444 1.9649138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1839.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 459.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.272 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.80952 0.57143 564 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196143 -3.4195786 -3.4149948 -3.4149590 -3.4123241 -3.4113182 -2.0540471 -2.0435247 -2.0434821 -2.0434220 -2.0433986 -2.0430666 -2.0429491 -2.0427022 -2.0424400 -2.0421401 -2.0421002 -0.7374004 -0.7347565 -0.7287790 -0.3373306 -0.2615944 0.1744162 0.2271727 0.2677753 0.2678100 0.2991329 0.3249245 0.3316431 0.4109086 0.4351596 0.4510066 0.4578494 0.4626805 0.5450148 0.5678175 0.6274661 0.6736536 0.7104226 0.8071891 0.8310262 0.8675037 0.8935502 0.9462125 1.0088235 1.0333459 1.1092623 1.1333503 1.1361617 1.2583778 1.2825000 1.3256894 1.3642943 1.4551530 1.5011050 1.5809171 1.5953062 1.6140311 1.6419850 1.7593008 1.7700901 1.7976977 1.8559728 1.9381704 1.9418741 1.9874711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1839.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 454.147 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.85714 0.57143 565 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199954 -3.4195516 -3.4150129 -3.4145758 -3.4123659 -3.4112795 -2.0541261 -2.0435332 -2.0434531 -2.0434329 -2.0434216 -2.0430729 -2.0429317 -2.0426976 -2.0424294 -2.0421166 -2.0421026 -0.7353903 -0.7341494 -0.7295986 -0.3433107 -0.2628679 0.1698346 0.2344476 0.2646905 0.2671953 0.3123897 0.3198305 0.3360661 0.4151124 0.4349057 0.4560174 0.4633528 0.4703219 0.5324665 0.5809563 0.6229178 0.6742357 0.7049866 0.8061097 0.8283633 0.8838630 0.9111651 0.9626954 0.9738521 1.0038783 1.0751017 1.1182905 1.1323967 1.2641601 1.3159821 1.3398616 1.3799445 1.4527021 1.5080130 1.5732133 1.5751618 1.6233075 1.6479354 1.7318590 1.7432258 1.7984023 1.8254324 1.9098297 1.9376173 1.9745537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1748.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 433.684 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.90476 0.57143 566 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201331 -3.4195374 -3.4150257 -3.4144381 -3.4123802 -3.4112688 -2.0541529 -2.0435283 -2.0434764 -2.0434331 -2.0434325 -2.0430782 -2.0429535 -2.0427137 -2.0424354 -2.0421176 -2.0420790 -0.7355873 -0.7318619 -0.7310567 -0.3453606 -0.2633314 0.1682435 0.2367234 0.2636372 0.2672931 0.3176023 0.3178972 0.3377326 0.4176274 0.4335378 0.4577952 0.4646443 0.4751486 0.5252752 0.5912078 0.6140113 0.6741508 0.7062202 0.7945910 0.8411601 0.8897912 0.9424205 0.9485941 0.9540634 0.9977606 1.0539850 1.1157065 1.1345798 1.2608387 1.3238341 1.3362280 1.4240448 1.4544885 1.4962241 1.5477190 1.5665545 1.6301928 1.6709310 1.7068774 1.7385638 1.7839831 1.8418777 1.9003982 1.9411129 1.9559716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1988.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 475.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 703.575 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.76190 0.61905 567 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193657 -3.4193134 -3.4152676 -3.4152162 -3.4122652 -3.4113724 -2.0539396 -2.0435139 -2.0434970 -2.0433951 -2.0433792 -2.0430723 -2.0429306 -2.0427068 -2.0424530 -2.0421800 -2.0421265 -0.7408925 -0.7340257 -0.7284450 -0.3271932 -0.2622257 0.1810889 0.2156999 0.2700982 0.2720957 0.2852831 0.3253385 0.3319405 0.4060709 0.4329162 0.4440479 0.4480393 0.4614447 0.5553959 0.5593225 0.6199039 0.6728669 0.7187185 0.7949700 0.8366747 0.8609249 0.8850853 0.9222972 1.0491919 1.0590859 1.1347532 1.1607526 1.1679246 1.2392580 1.2542296 1.3359030 1.3608392 1.4523061 1.4568823 1.5758937 1.5786847 1.6175572 1.6872290 1.7391699 1.8217299 1.8545215 1.8859690 1.9466122 1.9535658 1.9951495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9238.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1732.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 429.718 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.422 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.80952 0.61905 568 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198594 -3.4192829 -3.4152884 -3.4147195 -3.4123182 -3.4113233 -2.0540286 -2.0435342 -2.0434591 -2.0434197 -2.0434059 -2.0430578 -2.0429409 -2.0427042 -2.0424426 -2.0421399 -2.0421085 -0.7373247 -0.7347283 -0.7292915 -0.3344799 -0.2636489 0.1776652 0.2257853 0.2678168 0.2695771 0.2959774 0.3252744 0.3307917 0.4108782 0.4345295 0.4505354 0.4557082 0.4659507 0.5421306 0.5670969 0.6199646 0.6713903 0.7130535 0.8138609 0.8279289 0.8570584 0.9001139 0.9492488 1.0130569 1.0292139 1.0995331 1.1390869 1.1523138 1.2400522 1.3105500 1.3379550 1.3696153 1.4522329 1.4880153 1.5730726 1.5876452 1.6233925 1.6528364 1.7562782 1.7831063 1.7899970 1.8576707 1.9032050 1.9443232 1.9909515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1847.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 439.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.422 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.85714 0.61905 569 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201307 -3.4192539 -3.4153120 -3.4144477 -3.4123466 -3.4112962 -2.0540739 -2.0435392 -2.0434562 -2.0434354 -2.0434276 -2.0430736 -2.0429307 -2.0426836 -2.0424372 -2.0421212 -2.0420963 -0.7351460 -0.7340260 -0.7310762 -0.3382743 -0.2644962 0.1757078 0.2310225 0.2661405 0.2687175 0.3039406 0.3214689 0.3337240 0.4163367 0.4324892 0.4541253 0.4574969 0.4711906 0.5302554 0.5785283 0.6091550 0.6704343 0.7141612 0.8038012 0.8421992 0.8689038 0.9276744 0.9690879 0.9765792 1.0025690 1.0592019 1.1392482 1.1496575 1.2339703 1.3231759 1.3412014 1.4247616 1.4527222 1.4992940 1.5426988 1.5742970 1.6563416 1.6580638 1.7192780 1.7574457 1.7994916 1.8279575 1.8925991 1.9347614 1.9634611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1925.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 422.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.71429 0.66667 570 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190712 -3.4190029 -3.4155845 -3.4155167 -3.4121965 -3.4114358 -2.0538303 -2.0435347 -2.0435074 -2.0433897 -2.0433207 -2.0430392 -2.0429124 -2.0426643 -2.0424263 -2.0421286 -2.0421080 -0.7444062 -0.7332395 -0.7281008 -0.3164745 -0.2626802 0.1822202 0.2048686 0.2708276 0.2731953 0.2835094 0.3184710 0.3400240 0.4014390 0.4287069 0.4360805 0.4378073 0.4598128 0.5589545 0.5641862 0.6091387 0.6739793 0.7175807 0.7948483 0.8204184 0.8777798 0.8828279 0.8994143 1.0574597 1.1049182 1.1532764 1.1976197 1.2054622 1.2291617 1.2310627 1.3397565 1.3630403 1.4024570 1.4395674 1.5478957 1.5712203 1.6391402 1.7400726 1.7402746 1.8586053 1.9093178 1.9100802 1.9542835 1.9639075 1.9929266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2299.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1149.560 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 367.859 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.76190 0.66667 571 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196657 -3.4189697 -3.4156087 -3.4149213 -3.4122598 -3.4113766 -2.0539201 -2.0435505 -2.0434844 -2.0434038 -2.0433779 -2.0430531 -2.0429256 -2.0426905 -2.0424424 -2.0421703 -2.0421077 -0.7407987 -0.7339880 -0.7289448 -0.3246454 -0.2638618 0.1832003 0.2153437 0.2704255 0.2735066 0.2827609 0.3244652 0.3320873 0.4054015 0.4314106 0.4437460 0.4473357 0.4648509 0.5501880 0.5606153 0.6142684 0.6692861 0.7179919 0.8043377 0.8353179 0.8426345 0.8982667 0.9253658 1.0469730 1.0653786 1.1301685 1.1536737 1.1888678 1.2179959 1.2973265 1.3381790 1.3669750 1.4198952 1.4672405 1.5670569 1.5877352 1.6153471 1.6854045 1.7504385 1.8263219 1.8383324 1.8859343 1.9043296 1.9759492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1998.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 643.049 Mflops Seclr4(Backtransform (CPU)) : 0.030 235.244 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.66667 572 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200655 -3.4189276 -3.4156446 -3.4145220 -3.4123010 -3.4113384 -2.0539744 -2.0435738 -2.0434593 -2.0434237 -2.0434188 -2.0430649 -2.0429282 -2.0426936 -2.0424442 -2.0421298 -2.0420985 -0.7371273 -0.7344869 -0.7307650 -0.3298103 -0.2648746 0.1829890 0.2232744 0.2693011 0.2715609 0.2884132 0.3264573 0.3284601 0.4114622 0.4299736 0.4490506 0.4510587 0.4692165 0.5365632 0.5665135 0.6059289 0.6653516 0.7212424 0.8051460 0.8423537 0.8524019 0.9181501 0.9632596 1.0021225 1.0337219 1.0827338 1.1505888 1.1775774 1.2103180 1.3209004 1.3503207 1.3990177 1.4372575 1.4925547 1.5681061 1.5777440 1.6331968 1.6747328 1.7402872 1.7777457 1.7947371 1.8555495 1.8908645 1.9508274 1.9823336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1882.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 508.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 236.685 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14286 0.85714 0.66667 573 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202037 -3.4189138 -3.4156566 -3.4143842 -3.4123151 -3.4113250 -2.0539924 -2.0435553 -2.0434578 -2.0434294 -2.0434279 -2.0430774 -2.0429359 -2.0426981 -2.0424351 -2.0421350 -2.0421056 -0.7347468 -0.7342982 -0.7328585 -0.3315782 -0.2652673 0.1828207 0.2260849 0.2693192 0.2703012 0.2914477 0.3243512 0.3298070 0.4168523 0.4262646 0.4509297 0.4512318 0.4714219 0.5306623 0.5734971 0.5961465 0.6656015 0.7241340 0.7937053 0.8541827 0.8656640 0.9456051 0.9561957 1.0010842 1.0064115 1.0559264 1.1596086 1.1678804 1.2066434 1.3221741 1.3547946 1.4136711 1.4642226 1.5106384 1.5371577 1.5774020 1.6444090 1.6831221 1.7126040 1.7655465 1.8054073 1.8281823 1.8975093 1.9422420 1.9428452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1708.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 560.737 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66667 0.71429 574 MATRIX SIZE 649 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187374 -3.4186546 -3.4159420 -3.4158583 -3.4121201 -3.4115098 -2.0537309 -2.0435499 -2.0435222 -2.0434221 -2.0432808 -2.0429930 -2.0428996 -2.0426689 -2.0424230 -2.0421422 -2.0421253 -0.7476379 -0.7324783 -0.7277807 -0.3056564 -0.2634758 0.1743542 0.1992129 0.2683842 0.2770629 0.2897254 0.3112679 0.3491237 0.3978526 0.4236729 0.4271496 0.4275699 0.4557223 0.5645687 0.5710355 0.5970412 0.6759577 0.7088106 0.8019926 0.8151464 0.8662186 0.8874721 0.9062883 1.0560128 1.1421512 1.1621386 1.1995264 1.2039876 1.2563177 1.2642404 1.3145504 1.3596765 1.4060008 1.4062303 1.5118219 1.5799473 1.6690152 1.7490422 1.7925011 1.8551484 1.9167502 1.9326130 1.9424247 1.9620318 1.9998572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1497.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 297.065 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.71429 0.71429 575 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194182 -3.4186183 -3.4159677 -3.4151760 -3.4121918 -3.4114398 -2.0538100 -2.0435273 -2.0434906 -2.0434036 -2.0433220 -2.0430219 -2.0429096 -2.0426694 -2.0424254 -2.0421528 -2.0421145 -0.7442976 -0.7331936 -0.7285889 -0.3142861 -0.2638631 0.1826122 0.2059326 0.2695522 0.2739288 0.2838895 0.3175234 0.3400356 0.4000689 0.4266867 0.4359592 0.4385345 0.4627661 0.5535149 0.5649111 0.6061316 0.6682495 0.7135230 0.8056346 0.8224447 0.8509119 0.9007956 0.9065263 1.0617663 1.1092446 1.1493165 1.1823424 1.1985073 1.2357892 1.2764035 1.3382476 1.3676172 1.3810085 1.4446067 1.5440814 1.5758617 1.6408259 1.7165915 1.7636460 1.8578235 1.8913815 1.9053290 1.9154822 1.9832850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1518.664 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 581.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 169.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.0, HORB = 0.0, DIAG = 2.7 K= 1.09524 0.76190 0.71429 576 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199387 -3.4185657 -3.4160143 -3.4146573 -3.4122443 -3.4113907 -2.0538629 -2.0435658 -2.0434761 -2.0434141 -2.0433649 -2.0430403 -2.0429088 -2.0426780 -2.0424180 -2.0421258 -2.0420863 -0.7405456 -0.7337494 -0.7303901 -0.3204101 -0.2646541 0.1877248 0.2141473 0.2711672 0.2727888 0.2796497 0.3222092 0.3328661 0.4042957 0.4264885 0.4427572 0.4450011 0.4681901 0.5413236 0.5607522 0.6020190 0.6596884 0.7219012 0.8051186 0.8385057 0.8452419 0.9214159 0.9394732 1.0334870 1.0750297 1.1161751 1.1494521 1.1927717 1.2143351 1.3124295 1.3562854 1.3754925 1.4114604 1.4819045 1.5692371 1.5994155 1.6147761 1.6844603 1.7506928 1.8019185 1.8224675 1.8758439 1.8994336 1.9781899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 989.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 208.789 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 1.14286 0.80952 0.71429 577 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202116 -3.4185375 -3.4160386 -3.4143857 -3.4122723 -3.4113646 -2.0538890 -2.0435828 -2.0434626 -2.0434330 -2.0433866 -2.0430443 -2.0429177 -2.0426853 -2.0424336 -2.0421144 -2.0420805 -0.7368877 -0.7340526 -0.7329852 -0.3235900 -0.2652340 0.1899054 0.2196958 0.2718702 0.2735936 0.2775469 0.3244806 0.3289201 0.4117513 0.4211781 0.4459906 0.4465675 0.4717394 0.5333170 0.5647626 0.5881251 0.6591021 0.7321193 0.7803318 0.8548061 0.8759746 0.9394081 0.9791510 0.9890063 1.0364138 1.0797963 1.1557972 1.1903828 1.1963239 1.3145093 1.3690802 1.3847645 1.4704824 1.5111610 1.5606147 1.5828796 1.6295907 1.6918208 1.7239616 1.7567540 1.7993168 1.8460038 1.9096379 1.9331015 1.9781045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 702.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 105.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 1.00000 0.61905 0.76190 578 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183702 -3.4182748 -3.4163274 -3.4162323 -3.4120360 -3.4115899 -2.0536470 -2.0435307 -2.0435271 -2.0434189 -2.0432176 -2.0429712 -2.0429029 -2.0426456 -2.0424184 -2.0421461 -2.0421344 -0.7503188 -0.7318109 -0.7275115 -0.2951449 -0.2652848 0.1630611 0.1968780 0.2688025 0.2816374 0.2966180 0.3041351 0.3590771 0.3958443 0.4161237 0.4185277 0.4191847 0.4500237 0.5633989 0.5763358 0.5950367 0.6761232 0.7016858 0.7987019 0.8303918 0.8537231 0.8871605 0.9304529 1.0507689 1.1362869 1.1777691 1.1787332 1.2082811 1.2660802 1.2929582 1.3048325 1.3746370 1.3823038 1.4457230 1.4889189 1.5951240 1.6873640 1.7582479 1.8033980 1.8375010 1.8647597 1.9205312 1.9562793 1.9756069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 415.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.66667 0.76190 579 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191237 -3.4182374 -3.4163565 -3.4154765 -3.4121157 -3.4115124 -2.0537089 -2.0435430 -2.0435062 -2.0434079 -2.0432692 -2.0429689 -2.0428868 -2.0426532 -2.0424124 -2.0421291 -2.0421084 -0.7475153 -0.7324238 -0.7282559 -0.3038353 -0.2642252 0.1738509 0.2007720 0.2671447 0.2776599 0.2908171 0.3102955 0.3489889 0.3958075 0.4208125 0.4276509 0.4297962 0.4580395 0.5551464 0.5732115 0.5984239 0.6677596 0.7029554 0.8131393 0.8206284 0.8553289 0.8827669 0.9208573 1.0641509 1.1372083 1.1619065 1.1816550 1.2221637 1.2581824 1.2784086 1.3198027 1.3458453 1.4027390 1.4206909 1.5095899 1.5843548 1.6699994 1.7373900 1.7918412 1.8622290 1.9026648 1.9157232 1.9350834 1.9455587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 838.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 368.847 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.71429 0.76190 580 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197522 -3.4181744 -3.4164139 -3.4148516 -3.4121782 -3.4114517 -2.0537506 -2.0435587 -2.0434847 -2.0434053 -2.0433255 -2.0430059 -2.0428886 -2.0426615 -2.0424030 -2.0421510 -2.0420850 -0.7439966 -0.7329605 -0.7300016 -0.3105036 -0.2642372 0.1858954 0.2059441 0.2648742 0.2749219 0.2856776 0.3154229 0.3404029 0.3972359 0.4218362 0.4355296 0.4390399 0.4652795 0.5418748 0.5642146 0.5971626 0.6547888 0.7119147 0.8159894 0.8346873 0.8444929 0.9140711 0.9321389 1.0593356 1.1086739 1.1435707 1.1586389 1.1809189 1.2540926 1.2850392 1.3559836 1.3634839 1.4021493 1.4616432 1.5527879 1.5899028 1.6418765 1.7029438 1.7587383 1.8261710 1.8644372 1.8885194 1.9133341 1.9675947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1511.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 191.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.1 K= 1.14286 0.76190 0.76190 581 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201545 -3.4181344 -3.4164503 -3.4144532 -3.4122184 -3.4114129 -2.0537740 -2.0435942 -2.0434767 -2.0434194 -2.0433381 -2.0430374 -2.0428842 -2.0426682 -2.0424068 -2.0421333 -2.0420725 -0.7401718 -0.7333314 -0.7326178 -0.3146982 -0.2646311 0.1944765 0.2120217 0.2631549 0.2739833 0.2812345 0.3187389 0.3345114 0.4019104 0.4185170 0.4410200 0.4420964 0.4708237 0.5350580 0.5580159 0.5832124 0.6518373 0.7268183 0.7818935 0.8592011 0.8737092 0.9451778 0.9617854 1.0148080 1.0708089 1.1174733 1.1364269 1.1842741 1.2269715 1.2837132 1.3764009 1.3901543 1.4561811 1.5020169 1.5728113 1.6018617 1.6230293 1.6897565 1.7333850 1.7621835 1.8076896 1.8520405 1.9247065 1.9458802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9281.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1637.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 403.544 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.972 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.80952 0.76190 582 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202924 -3.4181200 -3.4164631 -3.4143157 -3.4122334 -3.4114006 -2.0537815 -2.0436182 -2.0434811 -2.0434558 -2.0433456 -2.0430551 -2.0428815 -2.0426889 -2.0424476 -2.0421300 -2.0420723 -0.7372250 -0.7351435 -0.7334572 -0.3161308 -0.2648348 0.1972712 0.2151205 0.2625350 0.2744818 0.2787879 0.3198346 0.3324087 0.4082438 0.4121953 0.4423088 0.4430095 0.4730517 0.5332552 0.5600205 0.5718886 0.6520764 0.7456491 0.7553984 0.8655656 0.9044268 0.9583614 0.9712398 1.0126550 1.0195380 1.1062462 1.1375627 1.1920558 1.2097036 1.2821788 1.3822090 1.4006867 1.4956921 1.5300647 1.5607625 1.5922929 1.6215481 1.6975194 1.7234747 1.7356926 1.7936641 1.8336908 1.8960216 1.9547792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1347.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 390.705 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.57143 0.80952 583 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179781 -3.4178732 -3.4167344 -3.4166292 -3.4119476 -3.4116757 -2.0535881 -2.0435380 -2.0435357 -2.0434186 -2.0431865 -2.0429547 -2.0429113 -2.0426467 -2.0424260 -2.0421630 -2.0421443 -0.7522380 -0.7313013 -0.7273170 -0.2852712 -0.2687816 0.1542568 0.1962108 0.2687127 0.2866926 0.2974823 0.3026403 0.3696849 0.3957814 0.4048326 0.4117945 0.4141604 0.4440884 0.5491375 0.5809701 0.6085234 0.6712481 0.7007478 0.7969436 0.8482139 0.8494582 0.8923701 0.9532922 1.0450610 1.1135606 1.1601337 1.1607427 1.2197309 1.2413216 1.2893660 1.3138584 1.3855145 1.4417529 1.4883515 1.4975621 1.6108659 1.6599814 1.7573323 1.7791835 1.8063531 1.8416435 1.9291914 1.9585521 1.9916906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) 62 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) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1470.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 661.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 280.010 Mflops Seclr4(Backtransform (CPU)) : 0.810 8.269 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 2.5 K= 1.04762 0.61905 0.80952 584 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187878 -3.4178355 -3.4167658 -3.4158188 -3.4120331 -3.4115919 -2.0536255 -2.0435452 -2.0435203 -2.0434121 -2.0432275 -2.0429486 -2.0428929 -2.0426502 -2.0424202 -2.0421468 -2.0421186 -0.7501877 -0.7317502 -0.7279766 -0.2936481 -0.2656741 0.1626484 0.1980673 0.2677824 0.2821382 0.2979539 0.3031539 0.3586964 0.3929534 0.4139729 0.4195693 0.4216921 0.4517250 0.5514369 0.5781735 0.6008117 0.6661640 0.6946865 0.8129914 0.8319762 0.8550418 0.8807733 0.9388962 1.0596251 1.1283688 1.1630311 1.1913844 1.2241360 1.2471037 1.2842951 1.3221716 1.3703436 1.4003674 1.4469987 1.4905877 1.5989288 1.6855852 1.7517001 1.8032698 1.8193181 1.8744731 1.9063094 1.9459345 1.9713931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1068.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 89.703 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 4.3 K= 1.09524 0.66667 0.80952 585 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195105 -3.4177643 -3.4168330 -3.4151007 -3.4121043 -3.4115218 -2.0536472 -2.0435605 -2.0435068 -2.0434093 -2.0432794 -2.0429660 -2.0428818 -2.0426574 -2.0424162 -2.0421624 -2.0420893 -0.7471743 -0.7321979 -0.7296372 -0.3004729 -0.2642325 0.1762355 0.2009794 0.2635260 0.2784652 0.2932251 0.3083690 0.3488616 0.3914163 0.4162613 0.4278872 0.4329122 0.4597008 0.5397243 0.5719592 0.5935007 0.6511784 0.6986021 0.8265994 0.8404119 0.8512202 0.8916276 0.9448593 1.0695151 1.1185013 1.1635156 1.1643460 1.1967669 1.2502741 1.2877190 1.3435452 1.3684696 1.4198729 1.4429466 1.5194682 1.5967324 1.6716862 1.7250427 1.7729994 1.8533333 1.8687317 1.8847066 1.9086340 1.9518882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 980.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 615.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 181.862 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 1.14286 0.71429 0.80952 586 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200328 -3.4177124 -3.4168812 -3.4145828 -3.4121556 -3.4114709 -2.0536574 -2.0435736 -2.0434917 -2.0434133 -2.0433089 -2.0429950 -2.0428590 -2.0426605 -2.0423920 -2.0421308 -2.0420494 -0.7435341 -0.7325633 -0.7321910 -0.3052785 -0.2638912 0.1919895 0.2045858 0.2566933 0.2765373 0.2886569 0.3124642 0.3413612 0.3927627 0.4147958 0.4346822 0.4388218 0.4671223 0.5322394 0.5589626 0.5792981 0.6451366 0.7112303 0.7988626 0.8640478 0.8709283 0.9354409 0.9577130 1.0482615 1.0964803 1.1257265 1.1572469 1.1705809 1.2443357 1.2633892 1.3831878 1.4013956 1.4434383 1.4851381 1.5634334 1.6093462 1.6396782 1.7020720 1.7332741 1.7798634 1.8371753 1.8511856 1.9273589 1.9651502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1295.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1700.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 385.954 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.76190 0.80952 587 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203065 -3.4176853 -3.4169073 -3.4143126 -3.4121833 -3.4114447 -2.0536615 -2.0436277 -2.0434859 -2.0434298 -2.0433183 -2.0430285 -2.0428717 -2.0426761 -2.0424225 -2.0421463 -2.0420504 -0.7397799 -0.7353488 -0.7327617 -0.3077615 -0.2639467 0.2021695 0.2096437 0.2496548 0.2764747 0.2851837 0.3147065 0.3372150 0.3969299 0.4094404 0.4384832 0.4401840 0.4721098 0.5332676 0.5516896 0.5624559 0.6441303 0.7315801 0.7661921 0.8776458 0.9128227 0.9668911 0.9878121 0.9983078 1.0468970 1.1151283 1.1443319 1.1817518 1.2360180 1.2389918 1.4030707 1.4241475 1.4931551 1.5310384 1.5699057 1.6058246 1.6266972 1.6969188 1.7159356 1.7387729 1.7910722 1.8223874 1.8934120 1.9842366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1265.941 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 577.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 350.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.52381 0.85714 588 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175679 -3.4174573 -3.4171501 -3.4170408 -3.4118572 -3.4117648 -2.0535568 -2.0435688 -2.0435334 -2.0434213 -2.0431594 -2.0429272 -2.0429043 -2.0426473 -2.0424281 -2.0421594 -2.0421505 -0.7532443 -0.7309958 -0.7272139 -0.2769886 -0.2737367 0.1501455 0.1979194 0.2650514 0.2895011 0.2941451 0.3065595 0.3807425 0.3934397 0.3979766 0.4065799 0.4115426 0.4388490 0.5336480 0.5858917 0.6246632 0.6601069 0.7075043 0.7987924 0.8551500 0.8634675 0.9017644 0.9692889 1.0406761 1.0885146 1.1357354 1.1443761 1.1784334 1.2542026 1.2710294 1.3162398 1.4316310 1.4952976 1.5269307 1.5398644 1.6115672 1.6249630 1.7119238 1.7697109 1.7999394 1.8134423 1.9372553 1.9761177 1.9772556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1208.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 485.567 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.506 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.57143 0.85714 589 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184179 -3.4174211 -3.4171860 -3.4161931 -3.4119456 -3.4116769 -2.0535656 -2.0435451 -2.0435319 -2.0434170 -2.0431960 -2.0429337 -2.0429002 -2.0426452 -2.0424208 -2.0421616 -2.0421244 -0.7521006 -0.7312357 -0.7277754 -0.2840112 -0.2689151 0.1540322 0.1970595 0.2678469 0.2871073 0.2963626 0.3042105 0.3688619 0.3911193 0.4067925 0.4127414 0.4152536 0.4452220 0.5406410 0.5806109 0.6137373 0.6602838 0.6944430 0.8122467 0.8415657 0.8569131 0.8934195 0.9569342 1.0525267 1.1103735 1.1403860 1.1837782 1.2043131 1.2460568 1.2855397 1.3184532 1.3987605 1.4465748 1.4899792 1.5011274 1.6121047 1.6615024 1.7539662 1.7780013 1.7884606 1.8434284 1.9160630 1.9609806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1038.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 412.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.61905 0.85714 590 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192189 -3.4173435 -3.4172615 -3.4153958 -3.4120239 -3.4115984 -2.0535611 -2.0435543 -2.0435148 -2.0434071 -2.0432384 -2.0429312 -2.0428835 -2.0426458 -2.0424142 -2.0421409 -2.0420711 -0.7498141 -0.7315317 -0.7293297 -0.2906359 -0.2653746 0.1646859 0.1977168 0.2655639 0.2826162 0.3003036 0.3017679 0.3578757 0.3870127 0.4106676 0.4206452 0.4263781 0.4526404 0.5346635 0.5768941 0.5966889 0.6471199 0.6909902 0.8280295 0.8501659 0.8639166 0.8844139 0.9571842 1.0647178 1.1156188 1.1432536 1.1874126 1.2037395 1.2430491 1.2767650 1.3672045 1.3860237 1.4307414 1.4529863 1.5007230 1.6107410 1.6840886 1.7453460 1.7853672 1.8099137 1.8649781 1.8728451 1.9007508 1.9832955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1012.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 413.137 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.66667 0.85714 591 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198501 -3.4173221 -3.4172820 -3.4147728 -3.4120859 -3.4115368 -2.0535504 -2.0435775 -2.0435139 -2.0434096 -2.0432899 -2.0429489 -2.0428430 -2.0426491 -2.0423910 -2.0421438 -2.0420219 -0.7466431 -0.7318303 -0.7317729 -0.2956719 -0.2636231 0.1811853 0.1994837 0.2577987 0.2796631 0.2965827 0.3059899 0.3490494 0.3854145 0.4102703 0.4280378 0.4352507 0.4606444 0.5263129 0.5647674 0.5768817 0.6388671 0.6990035 0.8150161 0.8689248 0.8809721 0.9108699 0.9689176 1.0679992 1.0982309 1.1440643 1.1546385 1.1785707 1.2224781 1.2938843 1.3833512 1.4102047 1.4510831 1.4724059 1.5338516 1.6147810 1.6686518 1.7217535 1.7441490 1.8049609 1.8342692 1.8675819 1.8872813 1.9758058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 2.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 902.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 245.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.887 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 1.8 K= 1.19048 0.71429 0.85714 592 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202543 -3.4173609 -3.4172428 -3.4143756 -3.4121255 -3.4114970 -2.0535401 -2.0436201 -2.0435039 -2.0434280 -2.0433098 -2.0429933 -2.0428569 -2.0426629 -2.0424092 -2.0421443 -2.0420286 -0.7429660 -0.7349414 -0.7320269 -0.2988126 -0.2630050 0.2002103 0.2018071 0.2451975 0.2787090 0.2928015 0.3093346 0.3431773 0.3866974 0.4061603 0.4332704 0.4387566 0.4679215 0.5271983 0.5488889 0.5577009 0.6353838 0.7165150 0.7873047 0.8890557 0.9092919 0.9620311 0.9792087 1.0329359 1.0747207 1.0993993 1.1611953 1.1786549 1.2083175 1.2671628 1.4166001 1.4411147 1.4849012 1.5198704 1.5672023 1.6218582 1.6442974 1.6984953 1.7113544 1.7493848 1.8111833 1.8162788 1.8990091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1265.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 443.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.23810 0.76190 0.85714 593 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203929 -3.4173736 -3.4172285 -3.4142386 -3.4121391 -3.4114838 -2.0535356 -2.0436484 -2.0434993 -2.0434213 -2.0433043 -2.0429884 -2.0428372 -2.0426604 -2.0424181 -2.0421312 -2.0420054 -0.7400116 -0.7377033 -0.7321036 -0.2998797 -0.2628830 0.2020141 0.2141788 0.2344776 0.2787768 0.2910775 0.3105764 0.3410940 0.3886023 0.4025955 0.4351683 0.4394406 0.4712179 0.5343233 0.5419411 0.5446161 0.6342885 0.7307379 0.7687903 0.8954563 0.9436447 0.9831426 0.9913585 1.0156957 1.0219426 1.0974327 1.1688395 1.1804744 1.2006527 1.2514231 1.4310118 1.4578174 1.5084744 1.5558001 1.5636019 1.6096030 1.6338685 1.7005139 1.7022176 1.7440461 1.7742720 1.8028448 1.8762824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1053.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 423.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.47619 0.90476 594 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175682 -3.4174583 -3.4171494 -3.4170387 -3.4118555 -3.4117658 -2.0535564 -2.0435828 -2.0435230 -2.0434263 -2.0431520 -2.0429174 -2.0428984 -2.0426484 -2.0424122 -2.0421554 -2.0421503 -0.7532621 -0.7309200 -0.7272133 -0.2830034 -0.2677307 0.1511867 0.2027564 0.2566228 0.2848517 0.2993250 0.3073105 0.3820795 0.3920778 0.4024029 0.4045271 0.4112852 0.4348089 0.5211105 0.5918321 0.6383378 0.6442292 0.7217007 0.8039427 0.8682483 0.8734686 0.9149769 0.9726915 1.0361221 1.0707840 1.1105145 1.1316288 1.1417424 1.2164686 1.2879794 1.3336983 1.4841181 1.4849164 1.5356810 1.6110960 1.6364153 1.6365943 1.6477251 1.7474991 1.7789078 1.8364383 1.9057235 1.9417750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1022.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 295.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.52381 0.90476 595 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180218 -3.4176073 -3.4170026 -3.4165907 -3.4118556 -3.4117652 -2.0535342 -2.0435699 -2.0435307 -2.0434249 -2.0431679 -2.0429284 -2.0428945 -2.0426468 -2.0424018 -2.0421617 -2.0421346 -0.7531047 -0.7309264 -0.7276703 -0.2758939 -0.2736855 0.1500162 0.1984899 0.2643294 0.2896135 0.2931431 0.3083105 0.3790402 0.3876509 0.4023710 0.4084266 0.4115766 0.4394165 0.5282680 0.5844979 0.6273879 0.6490215 0.7041395 0.8111500 0.8530651 0.8652444 0.9092863 0.9688859 1.0450655 1.0912410 1.1166689 1.1563458 1.1727477 1.2562735 1.2767238 1.3176046 1.4374711 1.5036846 1.5318212 1.5361400 1.5985871 1.6432269 1.7081626 1.7640505 1.7845313 1.8201469 1.9400709 1.9572277 1.9994908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8738.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 492.289 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.57143 0.90476 596 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4188834 -3.4176908 -3.4169207 -3.4157356 -3.4119400 -3.4116801 -2.0535004 -2.0435529 -2.0435306 -2.0434127 -2.0432161 -2.0429148 -2.0428924 -2.0426484 -2.0424071 -2.0421544 -2.0420748 -0.7517054 -0.7310235 -0.7291081 -0.2812671 -0.2683523 0.1557305 0.1960626 0.2669368 0.2872066 0.2946325 0.3073435 0.3668734 0.3835942 0.4062209 0.4149597 0.4198133 0.4454334 0.5270471 0.5785755 0.6059441 0.6399654 0.6942337 0.8328786 0.8438335 0.8710785 0.9076996 0.9661801 1.0549171 1.1052831 1.1183892 1.1686445 1.2069330 1.2474481 1.2778152 1.3543362 1.4229957 1.4577690 1.4939851 1.5124208 1.6171768 1.6680324 1.7475873 1.7581002 1.7843857 1.8382186 1.8845450 1.9359293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1029.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 290.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.306 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.61905 0.90476 597 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196095 -3.4177615 -3.4168515 -3.4150182 -3.4120098 -3.4116081 -2.0534611 -2.0435613 -2.0435266 -2.0434089 -2.0432595 -2.0429097 -2.0428393 -2.0426302 -2.0423853 -2.0421413 -2.0420165 -0.7492310 -0.7314362 -0.7311729 -0.2861851 -0.2645246 0.1687557 0.1954428 0.2623078 0.2833404 0.2991408 0.3047494 0.3570116 0.3798946 0.4059043 0.4219581 0.4307037 0.4527193 0.5194281 0.5704130 0.5778211 0.6315857 0.6961125 0.8221188 0.8803289 0.8905966 0.9015936 0.9760091 1.0633202 1.1019458 1.1241494 1.1680315 1.1781685 1.2308442 1.2993150 1.4080835 1.4192178 1.4602501 1.4723418 1.5152586 1.6275655 1.6800787 1.7336608 1.7597702 1.8164466 1.8315368 1.8469953 1.8581192 1.9946826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8820.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1323.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 446.598 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.66667 0.90476 598 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201345 -3.4178137 -3.4168015 -3.4145027 -3.4120610 -3.4115570 -2.0534274 -2.0436072 -2.0435283 -2.0434173 -2.0432911 -2.0429426 -2.0428376 -2.0426402 -2.0423912 -2.0421399 -2.0419642 -0.7459724 -0.7344888 -0.7313211 -0.2896084 -0.2625759 0.1877655 0.1959591 0.2502016 0.2813849 0.3006016 0.3042140 0.3498905 0.3786014 0.4025368 0.4278570 0.4370669 0.4607166 0.5172432 0.5500120 0.5576254 0.6257364 0.7101049 0.8058770 0.8975792 0.9137641 0.9382981 0.9856625 1.0617187 1.0816061 1.1061332 1.1409133 1.1687096 1.2275626 1.2959483 1.4225258 1.4434786 1.4957639 1.5086176 1.5458223 1.6312930 1.6672699 1.7031067 1.7312285 1.7681703 1.8032010 1.8422169 1.8785708 1.9879289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8861.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1329.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 454.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.23810 0.71429 0.90476 599 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4204093 -3.4178410 -3.4167747 -3.4142344 -3.4120873 -3.4115304 -2.0534085 -2.0436552 -2.0435172 -2.0434162 -2.0433085 -2.0429508 -2.0428435 -2.0426514 -2.0423866 -2.0421568 -2.0419804 -0.7424023 -0.7379183 -0.7314114 -0.2913605 -0.2618422 0.1965781 0.2100335 0.2319702 0.2809310 0.2984355 0.3065460 0.3460588 0.3794251 0.3978363 0.4312473 0.4391754 0.4671458 0.5249231 0.5338073 0.5404277 0.6225277 0.7280265 0.7848514 0.9106271 0.9474165 0.9865341 0.9921741 1.0191424 1.0454198 1.0877104 1.1415473 1.1807718 1.2206994 1.2730242 1.4475451 1.4783943 1.5134856 1.5502008 1.5647320 1.6236695 1.6534112 1.6850738 1.7155748 1.7424211 1.7789299 1.8048980 1.8761339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1219.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 107.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.6 K= 1.00000 0.42857 0.95238 600 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179784 -3.4178728 -3.4167332 -3.4166270 -3.4119462 -3.4116772 -2.0535873 -2.0435896 -2.0435272 -2.0434394 -2.0431730 -2.0429274 -2.0429086 -2.0426599 -2.0424221 -2.0421676 -2.0421476 -0.7522887 -0.7310785 -0.7273158 -0.2931048 -0.2608005 0.1567584 0.2110536 0.2442972 0.2801738 0.3046557 0.3055013 0.3710003 0.4034203 0.4051940 0.4089086 0.4134335 0.4323453 0.5128897 0.5992433 0.6260390 0.6489865 0.7396182 0.8117149 0.8749960 0.8850389 0.9310930 0.9657545 1.0303794 1.0651782 1.0879104 1.1080023 1.1222011 1.1828162 1.3118571 1.3315940 1.4563083 1.5201991 1.5386501 1.6119232 1.6445255 1.6842574 1.6938928 1.6962071 1.7815225 1.8633609 1.8855114 1.9016995 1.9995519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 949.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 220.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.47619 0.95238 601 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4180209 -3.4176076 -3.4170033 -3.4165898 -3.4118539 -3.4117660 -2.0535340 -2.0435889 -2.0435263 -2.0434372 -2.0431654 -2.0429174 -2.0429108 -2.0426338 -2.0424099 -2.0421543 -2.0421466 -0.7531234 -0.7308479 -0.7276707 -0.2826247 -0.2669320 0.1510353 0.2029814 0.2561372 0.2847273 0.2980666 0.3096192 0.3797544 0.3885740 0.4040378 0.4079872 0.4109821 0.4348245 0.5181896 0.5899096 0.6332252 0.6393962 0.7212715 0.8125586 0.8666890 0.8769926 0.9224646 0.9690480 1.0381142 1.0773496 1.0943300 1.1234002 1.1555755 1.2277838 1.2884740 1.3331840 1.4851563 1.4895158 1.5321209 1.6112538 1.6180612 1.6461988 1.6665203 1.7422315 1.7729990 1.8375986 1.9121917 1.9445377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1134.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 271.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.52381 0.95238 602 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4185114 -3.4181105 -3.4165056 -3.4161075 -3.4118533 -3.4117644 -2.0534678 -2.0435779 -2.0435335 -2.0434188 -2.0432011 -2.0428940 -2.0428895 -2.0426281 -2.0423940 -2.0421568 -2.0420910 -0.7526983 -0.7307182 -0.7289924 -0.2740058 -0.2722158 0.1512098 0.1967818 0.2645730 0.2889445 0.2920111 0.3118689 0.3752038 0.3799910 0.4041117 0.4123436 0.4146176 0.4389686 0.5192900 0.5809393 0.6134971 0.6319096 0.7073409 0.8339260 0.8423871 0.8834251 0.9312282 0.9680345 1.0458147 1.0838675 1.1013976 1.1404894 1.1952883 1.2600023 1.2816972 1.3367974 1.4444650 1.5151314 1.5327912 1.5480788 1.5846804 1.6699060 1.6879698 1.7617671 1.7820964 1.8170375 1.9284867 1.9385990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 803.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 228.675 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 1.14286 0.57143 0.95238 603 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4193164 -3.4181910 -3.4164298 -3.4153135 -3.4119309 -3.4116848 -2.0533975 -2.0435525 -2.0435481 -2.0434040 -2.0432475 -2.0429018 -2.0428709 -2.0426316 -2.0423960 -2.0421437 -2.0420110 -0.7510860 -0.7311842 -0.7306829 -0.2771115 -0.2672264 0.1589129 0.1928645 0.2659196 0.2874508 0.2930953 0.3115083 0.3644875 0.3758642 0.4026605 0.4176331 0.4252666 0.4447500 0.5131778 0.5732579 0.5824613 0.6236692 0.7030969 0.8266362 0.8661821 0.9018306 0.9272808 0.9776493 1.0540964 1.0808626 1.1144273 1.1553365 1.1933797 1.2420741 1.2968893 1.3988443 1.4449971 1.4774229 1.5015221 1.5292293 1.6249186 1.6741738 1.7136652 1.7644730 1.7850510 1.8227729 1.8601263 1.9003624 1.9920240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1242.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 267.607 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.522 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.61905 0.95238 604 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199501 -3.4182554 -3.4163701 -3.4146924 -3.4119928 -3.4116229 -2.0533343 -2.0436027 -2.0435534 -2.0434281 -2.0432944 -2.0428987 -2.0428112 -2.0426394 -2.0424010 -2.0421337 -2.0419447 -0.7484883 -0.7340936 -0.7307097 -0.2804786 -0.2632758 0.1738606 0.1909664 0.2580329 0.2845814 0.2978490 0.3094977 0.3566148 0.3726674 0.3992321 0.4230431 0.4342848 0.4519627 0.5079707 0.5517531 0.5611003 0.6159091 0.7119652 0.8170661 0.8979677 0.9273219 0.9284585 0.9843418 1.0657862 1.0751012 1.1152970 1.1424343 1.1604001 1.2457995 1.3124512 1.4390424 1.4510870 1.4902927 1.5085190 1.5334131 1.6430770 1.6768434 1.7075558 1.7449386 1.8033316 1.8114932 1.8309320 1.8420111 1.9882011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1571.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 124.517 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.1 K= 1.23810 0.66667 0.95238 605 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203564 -3.4182964 -3.4163330 -3.4142970 -3.4120305 -3.4115834 -2.0532908 -2.0436360 -2.0435488 -2.0434138 -2.0433201 -2.0429273 -2.0428394 -2.0426466 -2.0423847 -2.0421578 -2.0419463 -0.7452299 -0.7374871 -0.7307499 -0.2825475 -0.2613059 0.1903326 0.1936909 0.2427511 0.2832671 0.3016359 0.3074254 0.3517002 0.3716783 0.3941325 0.4271735 0.4386653 0.4597030 0.5110818 0.5280428 0.5451024 0.6104282 0.7293683 0.8027223 0.9200786 0.9474280 0.9640896 0.9859119 1.0442393 1.0689359 1.0871482 1.1231001 1.1698027 1.2560061 1.2971674 1.4529719 1.4724494 1.5261332 1.5407488 1.5635787 1.6351643 1.6762263 1.6814495 1.7321559 1.7496841 1.7804116 1.8311652 1.8692516 1.9888020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1129.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 295.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.5 K= 1.28571 0.71429 0.95238 606 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204950 -3.4183098 -3.4163199 -3.4141599 -3.4120434 -3.4115696 -2.0532742 -2.0436403 -2.0435366 -2.0434056 -2.0433213 -2.0429005 -2.0428378 -2.0426248 -2.0423724 -2.0421503 -2.0419014 -0.7424429 -0.7403058 -0.7307681 -0.2832437 -0.2607338 0.1902622 0.2087584 0.2292612 0.2829503 0.3029244 0.3066956 0.3500092 0.3718780 0.3912728 0.4287409 0.4397525 0.4638514 0.5174474 0.5179998 0.5346953 0.6084481 0.7406564 0.7922456 0.9276743 0.9687412 0.9903966 1.0039241 1.0080997 1.0282711 1.0926528 1.1207529 1.1805815 1.2574984 1.2829637 1.4686719 1.4955788 1.5279089 1.5524663 1.5719659 1.6354655 1.6559156 1.7053355 1.7093571 1.7503901 1.7598239 1.8123770 1.8683147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.7 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2341.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1405.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 325.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 707.891 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 1.00000 0.38095 1.00000 607 MATRIX SIZE 655 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4183716 -3.4182747 -3.4163289 -3.4162326 -3.4120344 -3.4115925 -2.0536469 -2.0436108 -2.0435491 -2.0434691 -2.0432172 -2.0429797 -2.0429225 -2.0426535 -2.0424383 -2.0421751 -2.0421480 -0.7503948 -0.7314533 -0.7275125 -0.3046337 -0.2550823 0.1652773 0.2224750 0.2305770 0.2762429 0.2995169 0.3117408 0.3603423 0.4080023 0.4146061 0.4146403 0.4187697 0.4319697 0.5096500 0.6074039 0.6083420 0.6580774 0.7537406 0.8208845 0.8691665 0.9026953 0.9472374 0.9532315 1.0320817 1.0617754 1.0724199 1.0797086 1.1172704 1.1565674 1.2811414 1.3503339 1.4690961 1.4732670 1.5822034 1.6145400 1.6482501 1.6501729 1.7044229 1.7659698 1.7751713 1.8551080 1.9021423 1.9082673 1.9668962 1.9867766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1677.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 376.612 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.42857 1.00000 608 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4184171 -3.4174212 -3.4171857 -3.4161932 -3.4119438 -3.4116776 -2.0535646 -2.0436040 -2.0435217 -2.0434438 -2.0431728 -2.0429242 -2.0429194 -2.0426470 -2.0424191 -2.0421528 -2.0421466 -0.7521535 -0.7310054 -0.7277769 -0.2925805 -0.2601090 0.1565055 0.2106253 0.2444146 0.2803721 0.3010520 0.3099065 0.3699064 0.3966530 0.4090813 0.4120189 0.4133700 0.4319059 0.5119304 0.5967190 0.6173235 0.6477661 0.7406141 0.8175912 0.8756851 0.8913766 0.9306772 0.9599699 1.0354163 1.0652934 1.0769224 1.0972289 1.1441840 1.1990407 1.3101472 1.3309810 1.4540392 1.5120131 1.5364486 1.6145062 1.6375030 1.6903760 1.7011820 1.7029760 1.7782588 1.8666533 1.8951849 1.9020931 1.9930979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1653.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 396.418 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.47619 1.00000 609 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4185104 -3.4181114 -3.4165058 -3.4161082 -3.4118517 -3.4117667 -2.0534687 -2.0436129 -2.0435271 -2.0434298 -2.0432048 -2.0429045 -2.0428880 -2.0426325 -2.0424061 -2.0421550 -2.0421029 -0.7527174 -0.7306425 -0.7289931 -0.2813308 -0.2647730 0.1515485 0.2003612 0.2574058 0.2845984 0.2963031 0.3138360 0.3746085 0.3825603 0.4049680 0.4126674 0.4137868 0.4338290 0.5134538 0.5846663 0.6096322 0.6327741 0.7259578 0.8283873 0.8561669 0.8966702 0.9402558 0.9626617 1.0421259 1.0616970 1.0856326 1.1193596 1.1869818 1.2538647 1.2859552 1.3350883 1.4815491 1.4912838 1.5275501 1.6015090 1.6222335 1.6368739 1.6984194 1.7458160 1.7697480 1.8366445 1.9151054 1.9590403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 372.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.52381 1.00000 610 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4189772 -3.4185991 -3.4160278 -3.4156527 -3.4118488 -3.4117653 -2.0533642 -2.0435816 -2.0435393 -2.0434033 -2.0432466 -2.0428814 -2.0428661 -2.0426227 -2.0423858 -2.0421539 -2.0420114 -0.7520604 -0.7310526 -0.7303907 -0.2721317 -0.2687304 0.1533441 0.1925149 0.2655512 0.2881282 0.2917404 0.3163759 0.3709000 0.3725971 0.4013170 0.4163365 0.4200773 0.4378051 0.5089330 0.5754605 0.5855836 0.6185106 0.7171827 0.8340799 0.8514405 0.9147224 0.9424166 0.9815780 1.0452712 1.0566901 1.1007864 1.1458358 1.1993056 1.2558784 1.2954227 1.3736042 1.4495447 1.5251437 1.5411408 1.5641513 1.5783413 1.6633325 1.6900019 1.7673128 1.7888042 1.7993362 1.9113663 1.9298920 1.9881917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 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) : 0.2 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1623.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 326.659 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.19048 0.57143 1.00000 611 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4197064 -3.4186742 -3.4159600 -3.4149390 -3.4119198 -3.4116935 -2.0532677 -2.0435932 -2.0435620 -2.0434281 -2.0432933 -2.0428814 -2.0428169 -2.0426362 -2.0424070 -2.0421297 -2.0419298 -0.7502954 -0.7338049 -0.7302468 -0.2717861 -0.2656275 0.1627229 0.1872998 0.2644513 0.2882546 0.2925260 0.3166675 0.3624537 0.3686379 0.3969061 0.4197814 0.4301128 0.4434589 0.5016033 0.5548228 0.5649103 0.6075639 0.7201745 0.8229057 0.8822286 0.9355218 0.9420166 0.9858402 1.0539203 1.0616637 1.1169598 1.1491135 1.1709976 1.2515948 1.3190663 1.4381181 1.4548985 1.5032624 1.5221705 1.5478647 1.6357281 1.6748028 1.6899710 1.7507358 1.7842898 1.8151740 1.8589247 1.8716565 1.9757529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 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) : 0.3 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 298.272 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.23810 0.61905 1.00000 612 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202338 -3.4187277 -3.4159117 -3.4144241 -3.4119698 -3.4116415 -2.0531915 -2.0436253 -2.0435615 -2.0434278 -2.0433247 -2.0428582 -2.0428052 -2.0426246 -2.0423850 -2.0421227 -2.0418512 -0.7476514 -0.7370505 -0.7301793 -0.2738475 -0.2617535 0.1781808 0.1843858 0.2540098 0.2860146 0.2975082 0.3155773 0.3571486 0.3660152 0.3913417 0.4235418 0.4371717 0.4504635 0.4996979 0.5268793 0.5502665 0.5995957 0.7347501 0.8153496 0.9154374 0.9528545 0.9536144 0.9755140 1.0464066 1.0813203 1.1035609 1.1266997 1.1619164 1.2762433 1.3193593 1.4614134 1.4618256 1.5168178 1.5545464 1.5573338 1.6445083 1.6843845 1.6890822 1.7322392 1.7847013 1.7865181 1.8367876 1.8542005 1.9750605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1623.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 449.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.28571 0.66667 1.00000 613 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4205095 -3.4187566 -3.4158862 -3.4141575 -3.4119948 -3.4116140 -2.0531509 -2.0436618 -2.0435517 -2.0434073 -2.0433288 -2.0428902 -2.0428331 -2.0426358 -2.0423731 -2.0421518 -2.0418642 -0.7445210 -0.7404627 -0.7301563 -0.2748823 -0.2600259 0.1831653 0.1940351 0.2405667 0.2849596 0.3006520 0.3145332 0.3545900 0.3652972 0.3866035 0.4260650 0.4400455 0.4571234 0.5040289 0.5085151 0.5370756 0.5953218 0.7510573 0.8059993 0.9367485 0.9671892 0.9773151 0.9777719 1.0212713 1.0496522 1.1026279 1.1161407 1.1840209 1.2933885 1.2992234 1.4742755 1.4744648 1.5366227 1.5676236 1.5793048 1.6413342 1.6720246 1.7037525 1.7374618 1.7454833 1.7612991 1.8416379 1.8649275 1.9771002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1615.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 506.813 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.519 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.47619 0.47619 614 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4207595 -3.4207275 -3.4139884 -3.4139592 -3.4118011 -3.4117938 -2.0525496 -2.0436869 -2.0436756 -2.0434724 -2.0434453 -2.0427527 -2.0427372 -2.0426409 -2.0423794 -2.0422228 -2.0416073 -0.7469322 -0.7468727 -0.7277574 -0.2598808 -0.2324117 0.1450329 0.1453736 0.2779324 0.2969057 0.2978369 0.3505352 0.3612158 0.3617208 0.3679614 0.4284574 0.4361644 0.4442304 0.4481029 0.4530892 0.5337770 0.5348980 0.8126910 0.8529018 0.8674808 0.8714944 1.0038565 1.0084385 1.0595353 1.0645926 1.0809576 1.3000495 1.3134702 1.3207215 1.3320243 1.4773198 1.4863673 1.6087417 1.6097778 1.6216539 1.6371806 1.7189028 1.7345193 1.7369053 1.7741466 1.7763158 1.8837521 1.8882463 1.9315479 1.9443265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1248.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 153.301 Mflops Seclr4(Backtransform (CPU)) : 0.160 42.880 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.7 K= 1.00000 1.00000 0.47619 615 MATRIX SIZE 640 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200719 -3.4200719 -3.4144835 -3.4144835 -3.4124369 -3.4112178 -2.0542876 -2.0435053 -2.0435053 -2.0434264 -2.0434264 -2.0430325 -2.0428931 -2.0426851 -2.0424581 -2.0420595 -2.0420030 -0.7363089 -0.7295079 -0.7295079 -0.3583844 -0.2596961 0.1528692 0.2436655 0.2648167 0.2648167 0.3116618 0.3436003 0.3436003 0.4171384 0.4301244 0.4640802 0.4882007 0.4882007 0.5094952 0.6195212 0.6335326 0.6833160 0.6833160 0.7533363 0.8549249 0.8948464 0.9346452 0.9493598 0.9554144 0.9554144 1.0779264 1.0989624 1.0989624 1.2848587 1.3526091 1.3831572 1.3831572 1.4406631 1.4880691 1.4880691 1.5480447 1.5721963 1.6117425 1.7214750 1.7731620 1.7731620 1.8946101 1.9512943 1.9656822 1.9669206 1.9669206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1585.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 399.387 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.004 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.95238 0.52381 616 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200440 -3.4200400 -3.4145168 -3.4145141 -3.4124293 -3.4112245 -2.0542705 -2.0435184 -2.0435150 -2.0434290 -2.0434221 -2.0430351 -2.0429252 -2.0426945 -2.0424304 -2.0420897 -2.0420206 -0.7362948 -0.7300703 -0.7294567 -0.3550662 -0.2625009 0.1574905 0.2425023 0.2641074 0.2647343 0.3125376 0.3401507 0.3428650 0.4166377 0.4330031 0.4632512 0.4846581 0.4851952 0.5140778 0.6052194 0.6328196 0.6825245 0.6855826 0.7615428 0.8536666 0.9039563 0.9261459 0.9438521 0.9635904 0.9680428 1.0658803 1.0891420 1.0982272 1.2937641 1.3456520 1.3834982 1.3867539 1.4407686 1.5045640 1.5108367 1.5653057 1.5867493 1.6340413 1.6977787 1.7513173 1.7653419 1.8778710 1.9232112 1.9420801 1.9453629 1.9803792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 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) 62 Time for los (hamilt) : 0.3 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3122.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1653.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 356.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 707.891 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.90476 0.57143 617 MATRIX SIZE 655 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199571 -3.4199457 -3.4146158 -3.4146056 -3.4124075 -3.4112440 -2.0542211 -2.0435149 -2.0435144 -2.0434408 -2.0434095 -2.0430811 -2.0429600 -2.0427192 -2.0424325 -2.0421402 -2.0421058 -0.7360447 -0.7316956 -0.7293094 -0.3495656 -0.2646542 0.1639683 0.2397967 0.2637735 0.2651182 0.3150934 0.3300236 0.3404662 0.4160540 0.4361520 0.4607617 0.4767876 0.4772602 0.5235610 0.5890546 0.6307720 0.6808331 0.6899016 0.7805308 0.8427159 0.9113256 0.9147022 0.9375294 0.9696486 0.9892234 1.0641983 1.0882238 1.1092139 1.3026478 1.3341055 1.3636519 1.3774257 1.4425066 1.5200277 1.5485179 1.5876947 1.6116146 1.6356442 1.6914882 1.7358719 1.7790824 1.8358351 1.9051947 1.9194847 1.9475835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 2 Time for al,bl (hamilt) : 0.0 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 455.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 409.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 705.512 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.95238 0.57143 618 MATRIX SIZE 649 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200874 -3.4199364 -3.4146223 -3.4144717 -3.4124217 -3.4112309 -2.0542534 -2.0435209 -2.0435055 -2.0434288 -2.0434203 -2.0430458 -2.0429233 -2.0427017 -2.0424281 -2.0421034 -2.0420630 -0.7362775 -0.7301290 -0.7299034 -0.3517073 -0.2652884 0.1619679 0.2411123 0.2635031 0.2650506 0.3133534 0.3366388 0.3421105 0.4163512 0.4359287 0.4624497 0.4798820 0.4851040 0.5167161 0.5929804 0.6318295 0.6808316 0.6887026 0.7681493 0.8534979 0.9132111 0.9177774 0.9494661 0.9549463 0.9811276 1.0535508 1.0869285 1.0982874 1.2976209 1.3443629 1.3679731 1.4156361 1.4434393 1.5074438 1.5399674 1.5658547 1.5996399 1.6551185 1.6866145 1.7329719 1.7563659 1.8636694 1.8957289 1.9212605 1.9337963 1.9809149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2299.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1532.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 367.859 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.85714 0.61905 619 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198117 -3.4197899 -3.4147761 -3.4147549 -3.4123720 -3.4112738 -2.0541442 -2.0435155 -2.0434838 -2.0434338 -2.0433945 -2.0430732 -2.0429457 -2.0427036 -2.0424204 -2.0421196 -2.0421157 -0.7355858 -0.7342007 -0.7290759 -0.3422466 -0.2659698 0.1713984 0.2342506 0.2654888 0.2661221 0.3149099 0.3192299 0.3364701 0.4140357 0.4381974 0.4566651 0.4677642 0.4702603 0.5343846 0.5735931 0.6281496 0.6793200 0.6964284 0.8043038 0.8259885 0.8883754 0.8964545 0.9613730 0.9711132 1.0141130 1.0802179 1.1044336 1.1237325 1.3033249 1.3240681 1.3356179 1.3701895 1.4474413 1.5193760 1.5922826 1.5961278 1.6024875 1.6140831 1.7390466 1.7539658 1.7888516 1.8100364 1.9004085 1.9051206 1.9596106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1385.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 107.743 Mflops Seclr4(Backtransform (CPU)) : 0.020 356.025 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 3.7 K= 1.04762 0.90476 0.61905 620 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200726 -3.4197719 -3.4147893 -3.4144924 -3.4124000 -3.4112484 -2.0542035 -2.0435135 -2.0434986 -2.0434306 -2.0434101 -2.0430823 -2.0429488 -2.0426940 -2.0424137 -2.0421077 -2.0420824 -0.7360196 -0.7316578 -0.7298351 -0.3462828 -0.2672709 0.1681093 0.2381036 0.2637299 0.2657261 0.3157773 0.3266950 0.3395472 0.4161708 0.4383776 0.4600299 0.4721306 0.4793522 0.5237107 0.5799292 0.6285101 0.6798086 0.6929106 0.7844630 0.8447605 0.8987144 0.9270226 0.9411791 0.9675677 0.9916853 1.0497245 1.0978445 1.1111782 1.2969606 1.3356183 1.3534927 1.4191067 1.4477185 1.5176382 1.5643313 1.5696056 1.6100560 1.6568180 1.7038713 1.7247994 1.7703112 1.8281943 1.8795211 1.9102842 1.9343413 1.9961041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1724.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 525.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.091 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80952 0.66667 621 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196143 -3.4195775 -3.4149950 -3.4149591 -3.4123242 -3.4113165 -2.0540474 -2.0435420 -2.0434764 -2.0434287 -2.0434017 -2.0430662 -2.0429456 -2.0426863 -2.0424415 -2.0421717 -2.0421035 -0.7373861 -0.7349088 -0.7287790 -0.3335509 -0.2664229 0.1783582 0.2259549 0.2678487 0.2694324 0.2978998 0.3247981 0.3311128 0.4100693 0.4370072 0.4510491 0.4582514 0.4682081 0.5451901 0.5617898 0.6236931 0.6788187 0.7044380 0.8068927 0.8282151 0.8599831 0.8834201 0.9414323 1.0167614 1.0391256 1.1092656 1.1353509 1.1378474 1.2904401 1.3057520 1.3222715 1.3687905 1.4503884 1.4850099 1.5776123 1.5880023 1.6061198 1.6462182 1.7561145 1.7918328 1.8044230 1.8380066 1.9015166 1.9193205 1.9759453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 548.483 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 235.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.020 74.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 705.731 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 6.4 K= 1.04762 0.85714 0.66667 622 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199956 -3.4195522 -3.4150130 -3.4145757 -3.4123656 -3.4112785 -2.0541263 -2.0435367 -2.0434844 -2.0434364 -2.0434041 -2.0430811 -2.0429370 -2.0426873 -2.0424208 -2.0421363 -2.0421085 -0.7355503 -0.7341470 -0.7295976 -0.3391608 -0.2682774 0.1750120 0.2326459 0.2657301 0.2671131 0.3118196 0.3197604 0.3354111 0.4143978 0.4386902 0.4560435 0.4642441 0.4735939 0.5327955 0.5672596 0.6246636 0.6788802 0.6987452 0.8049086 0.8305308 0.8738862 0.9070620 0.9628320 0.9796329 1.0079955 1.0648585 1.1207834 1.1288506 1.2861437 1.3219005 1.3516670 1.4041002 1.4498474 1.5107963 1.5665115 1.5815872 1.6267110 1.6346780 1.7367111 1.7555738 1.7849137 1.8084356 1.8750916 1.9073924 1.9530455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1344.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1176.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 365.437 Mflops Seclr4(Backtransform (CPU)) : 0.010 720.813 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.90476 0.66667 623 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201334 -3.4195367 -3.4150250 -3.4144386 -3.4123803 -3.4112658 -2.0541530 -2.0435396 -2.0434918 -2.0434286 -2.0434276 -2.0431014 -2.0429639 -2.0426887 -2.0424455 -2.0421232 -2.0421100 -0.7357576 -0.7318538 -0.7310582 -0.3410776 -0.2689531 0.1738438 0.2348457 0.2646891 0.2668211 0.3175917 0.3178798 0.3367141 0.4168033 0.4383515 0.4578109 0.4651119 0.4779151 0.5256398 0.5708003 0.6219894 0.6790839 0.6988458 0.7942026 0.8433059 0.8795024 0.9474891 0.9499639 0.9590932 0.9989947 1.0376118 1.1225123 1.1226820 1.2798240 1.3237376 1.3593365 1.4485962 1.4533693 1.5200076 1.5323789 1.5712483 1.6365394 1.6624912 1.7040343 1.7411071 1.7775170 1.8099450 1.8688671 1.9153977 1.9262111 1.9973908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 704.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1830.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 402.381 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.76190 0.71429 624 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193659 -3.4193127 -3.4152673 -3.4152153 -3.4122652 -3.4113717 -2.0539398 -2.0435444 -2.0434848 -2.0434007 -2.0433914 -2.0430435 -2.0429239 -2.0426843 -2.0424520 -2.0421736 -2.0421179 -0.7408767 -0.7341469 -0.7284440 -0.3239521 -0.2661885 0.1824635 0.2162743 0.2703513 0.2743023 0.2836808 0.3246279 0.3317795 0.4050107 0.4332924 0.4441018 0.4483509 0.4683279 0.5550652 0.5563182 0.6174024 0.6797859 0.7082361 0.7932787 0.8309010 0.8580613 0.8731093 0.9173337 1.0597001 1.0669622 1.1421537 1.1555545 1.1744024 1.2709603 1.2770409 1.3277902 1.3694055 1.4325203 1.4410285 1.5550757 1.5710385 1.6187188 1.6975174 1.7411300 1.8306591 1.8657426 1.8672051 1.9105887 1.9505298 1.9976732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1325.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 506.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 265.186 Mflops Seclr4(Backtransform (CPU)) : 0.010 703.575 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.80952 0.71429 625 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198592 -3.4192830 -3.4152885 -3.4147201 -3.4123183 -3.4113220 -2.0540288 -2.0435502 -2.0434652 -2.0434361 -2.0433971 -2.0430743 -2.0429440 -2.0426933 -2.0424415 -2.0421594 -2.0421233 -0.7373105 -0.7348685 -0.7292912 -0.3307721 -0.2683110 0.1812087 0.2249723 0.2681702 0.2707006 0.2950703 0.3251746 0.3299785 0.4101720 0.4358744 0.4505690 0.4562644 0.4721714 0.5418077 0.5579839 0.6199431 0.6777174 0.7053779 0.8122667 0.8257275 0.8493145 0.8934066 0.9451917 1.0225266 1.0349131 1.0934080 1.1427091 1.1541600 1.2657751 1.3179197 1.3464608 1.3881397 1.4379497 1.4811984 1.5653389 1.5952565 1.5999484 1.6627973 1.7482622 1.7923885 1.7986239 1.8371612 1.8781884 1.9328270 1.9815604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1864.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 582.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 0.71429 626 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201300 -3.4192537 -3.4153127 -3.4144477 -3.4123464 -3.4112961 -2.0540739 -2.0435337 -2.0434643 -2.0434386 -2.0434172 -2.0430790 -2.0429281 -2.0426922 -2.0424234 -2.0421241 -2.0421020 -0.7352848 -0.7340249 -0.7310750 -0.3343020 -0.2695645 0.1803263 0.2297173 0.2671896 0.2685049 0.3038152 0.3214427 0.3324216 0.4157546 0.4350385 0.4541518 0.4579324 0.4762805 0.5304567 0.5616692 0.6145808 0.6775705 0.7062624 0.8001954 0.8424417 0.8603466 0.9275750 0.9730175 0.9804532 1.0049651 1.0473790 1.1409041 1.1482935 1.2570813 1.3166893 1.3696264 1.4243280 1.4611988 1.5090542 1.5439498 1.5739088 1.6378747 1.6615949 1.7173533 1.7578757 1.7861247 1.8097951 1.8740402 1.9185409 1.9491316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1078.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 579.755 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.71429 0.76190 627 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190712 -3.4190025 -3.4155848 -3.4155169 -3.4121968 -3.4114365 -2.0538307 -2.0435397 -2.0434937 -2.0434104 -2.0433345 -2.0430235 -2.0429040 -2.0426719 -2.0424224 -2.0421190 -2.0421073 -0.7443918 -0.7333300 -0.7281006 -0.3138998 -0.2656812 0.1801830 0.2080089 0.2716054 0.2736408 0.2836028 0.3176096 0.3398601 0.4002148 0.4286231 0.4361283 0.4380436 0.4660614 0.5578297 0.5633761 0.6101858 0.6818504 0.7013050 0.7943643 0.8163727 0.8656410 0.8801471 0.8947456 1.0714174 1.1165754 1.1533152 1.1974400 1.2147168 1.2527836 1.2536479 1.3299410 1.3696554 1.3907084 1.4137263 1.5222022 1.5703683 1.6423656 1.7377694 1.7483979 1.8558940 1.9034287 1.9204892 1.9376970 1.9505740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 915.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 326.935 Mflops Seclr4(Backtransform (CPU)) : 0.090 76.285 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.76190 0.76190 628 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196655 -3.4189698 -3.4156095 -3.4149214 -3.4122602 -3.4113761 -2.0539197 -2.0435396 -2.0434745 -2.0434073 -2.0433720 -2.0430574 -2.0429256 -2.0426787 -2.0424270 -2.0421689 -2.0421131 -0.7407846 -0.7340957 -0.7289445 -0.3215598 -0.2675926 0.1842066 0.2163142 0.2707427 0.2753558 0.2814479 0.3235444 0.3319637 0.4044838 0.4315785 0.4437856 0.4476173 0.4720066 0.5471437 0.5574188 0.6146563 0.6762829 0.7069377 0.8015843 0.8316656 0.8377594 0.8911342 0.9211091 1.0593292 1.0729157 1.1298041 1.1512107 1.1930551 1.2435468 1.3153631 1.3356394 1.3830502 1.3994920 1.4560504 1.5478930 1.5773820 1.6190625 1.6978795 1.7401290 1.8210086 1.8502152 1.8698703 1.8932139 1.9695212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1026.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 424.778 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.80952 0.76190 629 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200655 -3.4189280 -3.4156446 -3.4145217 -3.4123009 -3.4113379 -2.0539741 -2.0435641 -2.0434668 -2.0434138 -2.0434072 -2.0430666 -2.0429179 -2.0426771 -2.0424159 -2.0421300 -2.0421002 -0.7371132 -0.7346076 -0.7307635 -0.3263531 -0.2691528 0.1860968 0.2229358 0.2695104 0.2725294 0.2880210 0.3263992 0.3270900 0.4109016 0.4305302 0.4490889 0.4514018 0.4763230 0.5358222 0.5551582 0.6078099 0.6740015 0.7127054 0.7957190 0.8442073 0.8483414 0.9149546 0.9599732 1.0120193 1.0385341 1.0744819 1.1529026 1.1774406 1.2343402 1.3166568 1.3753211 1.3877990 1.4486474 1.4957094 1.5637111 1.5798620 1.6137348 1.6791138 1.7291130 1.7631817 1.7974225 1.8389681 1.8883657 1.9402345 1.9926752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 973.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 313.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 355.027 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.85714 0.76190 630 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202031 -3.4189134 -3.4156569 -3.4143842 -3.4123151 -3.4113250 -2.0539923 -2.0435556 -2.0434531 -2.0434305 -2.0434209 -2.0430745 -2.0429272 -2.0427049 -2.0424189 -2.0421352 -2.0421042 -0.7348309 -0.7343219 -0.7328601 -0.3279855 -0.2697483 0.1866330 0.2253927 0.2699169 0.2704663 0.2915157 0.3243746 0.3280964 0.4164023 0.4270817 0.4509699 0.4514201 0.4783858 0.5308731 0.5559855 0.6020646 0.6748383 0.7164992 0.7838116 0.8547760 0.8617083 0.9513641 0.9578828 1.0003576 1.0073552 1.0489758 1.1616494 1.1650406 1.2302738 1.3160694 1.3868640 1.3895157 1.4915043 1.5301648 1.5328699 1.5714072 1.6263797 1.6803374 1.7126878 1.7400609 1.7925479 1.8192807 1.8804028 1.9387001 1.9586134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 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) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 408.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 320.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.66667 0.80952 631 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187373 -3.4186536 -3.4159418 -3.4158592 -3.4121192 -3.4115098 -2.0537304 -2.0435389 -2.0435073 -2.0434145 -2.0432804 -2.0430018 -2.0428862 -2.0426743 -2.0424165 -2.0421339 -2.0421241 -0.7476264 -0.7325382 -0.7277805 -0.3037759 -0.2655544 0.1710517 0.2030584 0.2684698 0.2776697 0.2905291 0.3103445 0.3489749 0.3966504 0.4234714 0.4273309 0.4276039 0.4606495 0.5609174 0.5700134 0.6058199 0.6833227 0.6896119 0.8023469 0.8117057 0.8597678 0.8791930 0.9042053 1.0735653 1.1503286 1.1610199 1.2172598 1.2214282 1.2609473 1.2717496 1.3038744 1.3589575 1.3768999 1.4087317 1.4934888 1.5805904 1.6681755 1.7404159 1.7957221 1.8575520 1.9154400 1.9372554 1.9463579 1.9648063 1.9821656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 649 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 649 128 allocate hpanel 0.6 MB dimensions 649 128 allocate spanelus 0.6 MB dimensions 649 128 allocate slen 0.6 MB dimensions 649 128 allocate x2 0.6 MB dimensions 649 128 allocate legendre 8.2 MB dimensions 649 13 128 allocate al,bl (row) 0.2 MB dimensions 649 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 649 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.440 207.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1607.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 254.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 1.04762 0.71429 0.80952 632 MATRIX SIZE 649 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194187 -3.4186187 -3.4159678 -3.4151764 -3.4121923 -3.4114402 -2.0538101 -2.0435447 -2.0434903 -2.0434121 -2.0433309 -2.0430283 -2.0429126 -2.0426704 -2.0424281 -2.0421560 -2.0421169 -0.7442851 -0.7332710 -0.7285892 -0.3119245 -0.2665982 0.1807495 0.2089817 0.2700134 0.2741373 0.2843842 0.3165535 0.3399147 0.3990226 0.4265556 0.4360006 0.4387006 0.4688277 0.5492282 0.5648319 0.6098671 0.6740936 0.6989048 0.8046124 0.8212423 0.8431350 0.8974096 0.9009674 1.0771152 1.1209646 1.1477148 1.1776045 1.2138522 1.2455334 1.2925041 1.3383731 1.3533651 1.3909959 1.4268365 1.5181058 1.5756067 1.6459001 1.7236396 1.7505421 1.8484588 1.8899682 1.9078766 1.9190384 1.9734616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1003.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 168.748 Mflops Seclr4(Backtransform (CPU)) : 0.080 85.030 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 1.09524 0.76190 0.80952 633 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199385 -3.4185656 -3.4160143 -3.4146575 -3.4122444 -3.4113899 -2.0538628 -2.0435562 -2.0434747 -2.0434055 -2.0433598 -2.0430416 -2.0429085 -2.0426624 -2.0424014 -2.0421275 -2.0420859 -0.7405331 -0.7338383 -0.7303891 -0.3176223 -0.2679928 0.1885504 0.2153720 0.2717791 0.2731243 0.2796550 0.3208558 0.3328124 0.4034895 0.4264054 0.4427891 0.4451675 0.4753655 0.5378429 0.5562653 0.6023886 0.6687771 0.7102707 0.7959403 0.8405644 0.8441201 0.9168664 0.9357160 1.0474089 1.0798074 1.1104957 1.1504327 1.2092740 1.2184844 1.3052297 1.3605979 1.3844783 1.4255106 1.4766846 1.5509503 1.5945378 1.6139517 1.6961682 1.7251424 1.7837617 1.8293307 1.8661856 1.9102356 1.9701162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1103.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 334.418 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.80952 0.80952 634 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202116 -3.4185374 -3.4160388 -3.4143857 -3.4122720 -3.4113635 -2.0538887 -2.0436003 -2.0434627 -2.0434224 -2.0433699 -2.0430643 -2.0429103 -2.0426668 -2.0424206 -2.0421240 -2.0420917 -0.7368734 -0.7341482 -0.7329865 -0.3205538 -0.2689316 0.1925623 0.2197401 0.2716809 0.2748098 0.2773692 0.3227996 0.3288554 0.4112454 0.4209455 0.4461379 0.4465833 0.4794717 0.5329346 0.5514056 0.5909255 0.6694495 0.7242621 0.7682861 0.8559181 0.8764450 0.9400584 0.9813143 0.9909372 1.0337619 1.0788984 1.1615582 1.1905011 1.2099407 1.3029059 1.3690634 1.4034199 1.4929626 1.5196468 1.5654783 1.5685989 1.6162951 1.6887376 1.7136461 1.7327202 1.7921374 1.8342473 1.8919015 1.9506424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 989.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 335.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.00000 0.61905 0.85714 635 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183703 -3.4182737 -3.4163283 -3.4162325 -3.4120360 -3.4115898 -2.0536477 -2.0435281 -2.0435256 -2.0434173 -2.0432267 -2.0429579 -2.0428923 -2.0426489 -2.0424148 -2.0421502 -2.0421374 -0.7503113 -0.7318461 -0.7275107 -0.2938738 -0.2666157 0.1603385 0.2000937 0.2682821 0.2823627 0.2975894 0.3031991 0.3589543 0.3948307 0.4162576 0.4182316 0.4192229 0.4536815 0.5554582 0.5754454 0.6116684 0.6813477 0.6826835 0.7980918 0.8281557 0.8546125 0.8752854 0.9294671 1.0691537 1.1369546 1.1772059 1.1962328 1.2246431 1.2525812 1.2989550 1.3016680 1.3530083 1.3869592 1.4425646 1.4850426 1.5944914 1.6813431 1.7497753 1.8000630 1.8331752 1.8762496 1.9401564 1.9490527 1.9789551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 975.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 344.281 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.66667 0.85714 636 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191237 -3.4182375 -3.4163563 -3.4154764 -3.4121153 -3.4115127 -2.0537088 -2.0435396 -2.0435047 -2.0434095 -2.0432684 -2.0429678 -2.0428860 -2.0426554 -2.0424080 -2.0421284 -2.0421067 -0.7475055 -0.7324730 -0.7282558 -0.3021900 -0.2660418 0.1712298 0.2040434 0.2671953 0.2780335 0.2916291 0.3093548 0.3488851 0.3948412 0.4206092 0.4277004 0.4298965 0.4624765 0.5501773 0.5723734 0.6087942 0.6709160 0.6876107 0.8144940 0.8188370 0.8483809 0.8788411 0.9175327 1.0826803 1.1407956 1.1627433 1.1974373 1.2191850 1.2649776 1.2809984 1.3138196 1.3513921 1.3966877 1.4131556 1.4924957 1.5857381 1.6701550 1.7321766 1.7840987 1.8664813 1.8938000 1.9206650 1.9370430 1.9458855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1068.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 345.748 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.71429 0.85714 637 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197519 -3.4181745 -3.4164137 -3.4148519 -3.4121783 -3.4114509 -2.0537505 -2.0435621 -2.0434893 -2.0434053 -2.0433207 -2.0430068 -2.0428866 -2.0426544 -2.0424077 -2.0421459 -2.0420845 -0.7439863 -0.7330208 -0.7300012 -0.3084510 -0.2666083 0.1843917 0.2087135 0.2653111 0.2749956 0.2863153 0.3141760 0.3403517 0.3963470 0.4216590 0.4355598 0.4391097 0.4709041 0.5372185 0.5637254 0.5989718 0.6631812 0.6972154 0.8109963 0.8354828 0.8437711 0.9107950 0.9281421 1.0761867 1.1195121 1.1416407 1.1504054 1.1929598 1.2553335 1.2717904 1.3582051 1.3834128 1.4134091 1.4529717 1.5252214 1.5911631 1.6474636 1.7138567 1.7324642 1.8018165 1.8728202 1.8877091 1.9269911 1.9711355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 846.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 410.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.76190 0.85714 638 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201539 -3.4181342 -3.4164504 -3.4144528 -3.4122186 -3.4114123 -2.0537739 -2.0435865 -2.0434817 -2.0434177 -2.0433423 -2.0430356 -2.0428801 -2.0426626 -2.0424128 -2.0421247 -2.0420723 -0.7401610 -0.7333973 -0.7326187 -0.3123361 -0.2674363 0.1953372 0.2131847 0.2635680 0.2738706 0.2818665 0.3171309 0.3345205 0.4010730 0.4182419 0.4410447 0.4421577 0.4777032 0.5322473 0.5522491 0.5828741 0.6622356 0.7150906 0.7745683 0.8607827 0.8761037 0.9430674 0.9579376 1.0279465 1.0652205 1.1183009 1.1444106 1.1934985 1.2251756 1.2633107 1.3845015 1.4123663 1.4730800 1.5022643 1.5584296 1.6053350 1.6142865 1.6917771 1.7052856 1.7492228 1.8070899 1.8437120 1.9115467 1.9697433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1003.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 343.924 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.80952 0.85714 639 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202931 -3.4181205 -3.4164630 -3.4143153 -3.4122316 -3.4113994 -2.0537809 -2.0436085 -2.0434700 -2.0434130 -2.0433284 -2.0430513 -2.0428905 -2.0426631 -2.0424058 -2.0421319 -2.0420708 -0.7372090 -0.7351460 -0.7335281 -0.3136530 -0.2678030 0.1994970 0.2152937 0.2628266 0.2740915 0.2796714 0.3180804 0.3324282 0.4072562 0.4119905 0.4424074 0.4430199 0.4805356 0.5333474 0.5466301 0.5746608 0.6623411 0.7404283 0.7424763 0.8673854 0.9070757 0.9663256 0.9726860 1.0095616 1.0115753 1.1089089 1.1502043 1.1958577 1.2081176 1.2608017 1.3912797 1.4258058 1.5167452 1.5451944 1.5547664 1.5731110 1.6157876 1.6934252 1.6979656 1.7288475 1.7831390 1.8223815 1.8786699 1.9782466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 894.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 290.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.57143 0.90476 640 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4179782 -3.4178721 -3.4167344 -3.4166292 -3.4119481 -3.4116756 -2.0535885 -2.0435456 -2.0435295 -2.0434159 -2.0431930 -2.0429414 -2.0428946 -2.0426560 -2.0424291 -2.0421570 -2.0421449 -0.7522339 -0.7313176 -0.7273161 -0.2844231 -0.2696324 0.1523498 0.1989025 0.2675339 0.2875862 0.2964873 0.3035525 0.3695962 0.3950826 0.4049228 0.4118874 0.4137372 0.4466254 0.5427061 0.5804693 0.6243753 0.6736099 0.6849710 0.7963622 0.8462434 0.8545661 0.8807190 0.9536585 1.0606742 1.1154424 1.1597074 1.1755390 1.1987177 1.2628667 1.2776570 1.3030377 1.3871105 1.4466664 1.4856780 1.5000407 1.6088178 1.6564741 1.7544839 1.7678668 1.8121169 1.8347513 1.9459825 1.9663763 1.9937453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 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) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1542.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 436.907 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.867 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.61905 0.90476 641 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4187879 -3.4178360 -3.4167657 -3.4158180 -3.4120324 -3.4115911 -2.0536253 -2.0435393 -2.0435182 -2.0434136 -2.0432270 -2.0429388 -2.0428996 -2.0426319 -2.0424088 -2.0421502 -2.0421157 -0.7501815 -0.7317766 -0.7279767 -0.2926033 -0.2667713 0.1606096 0.2006311 0.2674299 0.2825740 0.2987847 0.3022942 0.3586189 0.3922484 0.4137231 0.4196253 0.4217198 0.4547289 0.5458731 0.5767632 0.6154012 0.6688033 0.6789078 0.8136738 0.8294600 0.8577123 0.8713284 0.9375809 1.0776560 1.1280605 1.1651980 1.1968191 1.2323623 1.2444593 1.2725101 1.3310066 1.3661758 1.3973381 1.4422597 1.4890184 1.5990634 1.6798584 1.7463551 1.8018581 1.8137932 1.8811606 1.9121972 1.9379194 1.9763998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) : 0.8 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 456.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 483.305 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.66667 0.90476 642 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4195104 -3.4177644 -3.4168331 -3.4151005 -3.4121041 -3.4115209 -2.0536472 -2.0435572 -2.0435059 -2.0434050 -2.0432791 -2.0429650 -2.0428825 -2.0426461 -2.0424110 -2.0421612 -2.0420877 -0.7471670 -0.7322334 -0.7296369 -0.2991147 -0.2657394 0.1743720 0.2035487 0.2638384 0.2786068 0.2938838 0.3073038 0.3488232 0.3906789 0.4160538 0.4279128 0.4329622 0.4634505 0.5353554 0.5714375 0.5991088 0.6584785 0.6832224 0.8251981 0.8421753 0.8481972 0.8886179 0.9422922 1.0884059 1.1241753 1.1572792 1.1811628 1.1845562 1.2345184 1.2917405 1.3502393 1.3880497 1.4221168 1.4340696 1.5002043 1.6001337 1.6715373 1.7284168 1.7553019 1.8368873 1.8724496 1.8834840 1.9094591 1.9714114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 424.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 334.444 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.71429 0.90476 643 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200326 -3.4177124 -3.4168812 -3.4145827 -3.4121558 -3.4114699 -2.0536574 -2.0435740 -2.0434947 -2.0434047 -2.0433011 -2.0429955 -2.0428563 -2.0426529 -2.0423945 -2.0421291 -2.0420488 -0.7435263 -0.7326029 -0.7321927 -0.3036210 -0.2658045 0.1909429 0.2068560 0.2571937 0.2765184 0.2892252 0.3111006 0.3413823 0.3919405 0.4145960 0.4346967 0.4388328 0.4720301 0.5282917 0.5584373 0.5781519 0.6543268 0.6987665 0.7949631 0.8673751 0.8713453 0.9319665 0.9558570 1.0655761 1.0979989 1.1220419 1.1554915 1.1784481 1.2238321 1.2637377 1.3973622 1.4150067 1.4564858 1.4858031 1.5371214 1.6145274 1.6435437 1.7007080 1.7153070 1.7588364 1.8348988 1.8554784 1.9210949 1.9897654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1166.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 470.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.76190 0.90476 644 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4203073 -3.4176860 -3.4169068 -3.4143123 -3.4121822 -3.4114440 -2.0536609 -2.0436105 -2.0434856 -2.0434116 -2.0433014 -2.0430310 -2.0428790 -2.0426615 -2.0424032 -2.0421443 -2.0420509 -0.7397705 -0.7353483 -0.7328083 -0.3059230 -0.2661106 0.2039475 0.2096447 0.2499822 0.2762316 0.2858718 0.3131623 0.3372770 0.3959229 0.4092402 0.4384964 0.4402297 0.4781776 0.5315474 0.5450314 0.5623577 0.6525667 0.7215947 0.7618304 0.8798425 0.9177709 0.9682417 0.9836340 1.0071417 1.0379935 1.1270205 1.1467145 1.1827393 1.2165650 1.2357835 1.4224530 1.4397072 1.5076709 1.5357629 1.5606033 1.5974517 1.6275017 1.6767474 1.7022578 1.7375888 1.7865751 1.8117596 1.8827480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1405.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 418.965 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.52381 0.95238 645 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4175690 -3.4174578 -3.4171504 -3.4170409 -3.4118571 -3.4117641 -2.0535573 -2.0435719 -2.0435219 -2.0434253 -2.0431623 -2.0429226 -2.0428875 -2.0426356 -2.0424028 -2.0421631 -2.0421551 -0.7532436 -0.7309988 -0.7272142 -0.2759226 -0.2747963 0.1489818 0.2001722 0.2634849 0.2900345 0.2935859 0.3072275 0.3806908 0.3934803 0.3976089 0.4067264 0.4110772 0.4403503 0.5295029 0.5858617 0.6354180 0.6602872 0.6979561 0.7983963 0.8610411 0.8621580 0.8930456 0.9708618 1.0489876 1.0960672 1.1319456 1.1561794 1.1603455 1.2412534 1.2837371 1.3099873 1.4379538 1.5094203 1.5247293 1.5307641 1.6135665 1.6226734 1.7174454 1.7598038 1.7950001 1.8071707 1.9479212 1.9738266 1.9878645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1772.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1563.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 412.167 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.57143 0.95238 646 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4184180 -3.4174212 -3.4171862 -3.4161936 -3.4119454 -3.4116760 -2.0535659 -2.0435434 -2.0435324 -2.0434181 -2.0431968 -2.0429429 -2.0429009 -2.0426392 -2.0424010 -2.0421614 -2.0421274 -0.7520980 -0.7312460 -0.7277757 -0.2833761 -0.2695555 0.1527495 0.1989492 0.2671144 0.2875991 0.2956611 0.3048323 0.3688116 0.3907838 0.4065467 0.4127721 0.4151725 0.4470151 0.5364688 0.5801883 0.6251667 0.6623194 0.6820964 0.8118919 0.8403198 0.8608379 0.8857715 0.9572844 1.0651754 1.1112512 1.1446068 1.1743630 1.2033331 1.2550920 1.2817972 1.3124840 1.3990234 1.4515754 1.4854541 1.5049936 1.6104062 1.6586907 1.7569475 1.7663236 1.7884565 1.8433400 1.9194558 1.9625981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1360.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 149.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.230 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 1.09524 0.61905 0.95238 647 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4192187 -3.4173435 -3.4172617 -3.4153959 -3.4120239 -3.4115974 -2.0535614 -2.0435441 -2.0435252 -2.0434049 -2.0432411 -2.0429310 -2.0428850 -2.0426336 -2.0423932 -2.0421420 -2.0420714 -0.7498101 -0.7315483 -0.7293295 -0.2898432 -0.2662166 0.1633965 0.1994758 0.2655973 0.2827575 0.3004810 0.3013568 0.3578535 0.3865708 0.4104194 0.4206670 0.4264226 0.4548044 0.5311514 0.5758155 0.6036847 0.6523991 0.6786868 0.8269666 0.8497338 0.8694956 0.8766731 0.9564017 1.0797346 1.1159141 1.1473626 1.1749719 1.2112424 1.2308558 1.2810331 1.3794008 1.3927789 1.4231036 1.4464429 1.4990188 1.6121587 1.6787737 1.7477087 1.7779867 1.8090316 1.8600541 1.8778699 1.8887799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 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) 62 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1723.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 349.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 358.993 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.66667 0.95238 648 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198498 -3.4173216 -3.4172818 -3.4147726 -3.4120853 -3.4115359 -2.0535502 -2.0435684 -2.0435060 -2.0434008 -2.0432740 -2.0429396 -2.0428381 -2.0426395 -2.0423871 -2.0421349 -2.0420196 -0.7466384 -0.7318418 -0.7317820 -0.2946619 -0.2647509 0.1800892 0.2012206 0.2582094 0.2797042 0.2970992 0.3049157 0.3490753 0.3848440 0.4101140 0.4280480 0.4352538 0.4634677 0.5231919 0.5653506 0.5769259 0.6451711 0.6893910 0.8129802 0.8741190 0.8791921 0.9075689 0.9684912 1.0863446 1.1024566 1.1310496 1.1588385 1.1722477 1.2135155 1.2952809 1.3960802 1.4182699 1.4597833 1.4730127 1.5123305 1.6206650 1.6692430 1.7199665 1.7326031 1.7924834 1.8291598 1.8733847 1.8827175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1669.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 382.925 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.578 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.71429 0.95238 649 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202543 -3.4173604 -3.4172427 -3.4143758 -3.4121245 -3.4114971 -2.0535397 -2.0436197 -2.0434951 -2.0434203 -2.0432872 -2.0429935 -2.0428527 -2.0426583 -2.0423809 -2.0421421 -2.0420261 -0.7429608 -0.7349401 -0.7320528 -0.2976259 -0.2643725 0.1999322 0.2030929 0.2455745 0.2786059 0.2933562 0.3081238 0.3432534 0.3859390 0.4060168 0.4332729 0.4387650 0.4717521 0.5242020 0.5495061 0.5548223 0.6407586 0.7095035 0.7848946 0.8921950 0.9123383 0.9578634 0.9803686 1.0485677 1.0641135 1.1034507 1.1578455 1.1778107 1.1975719 1.2676612 1.4366229 1.4450912 1.4957207 1.5271958 1.5469610 1.6323125 1.6439363 1.6688393 1.7198949 1.7342956 1.8034740 1.8199951 1.8944518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1731.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 293.440 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.23810 0.76190 0.95238 650 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203920 -3.4173742 -3.4172285 -3.4142386 -3.4121379 -3.4114832 -2.0535353 -2.0436090 -2.0434937 -2.0434061 -2.0432971 -2.0429847 -2.0428459 -2.0426474 -2.0423649 -2.0421386 -2.0420048 -0.7400034 -0.7377050 -0.7321297 -0.2986248 -0.2643433 0.2038478 0.2136089 0.2347115 0.2785511 0.2917219 0.3093258 0.3411894 0.3876701 0.4025218 0.4351651 0.4394720 0.4757160 0.5343743 0.5348246 0.5453378 0.6391954 0.7244913 0.7664157 0.8977299 0.9513586 0.9927563 0.9938624 1.0100140 1.0100728 1.1067865 1.1641260 1.1826529 1.1857441 1.2520381 1.4552735 1.4639397 1.5223809 1.5522669 1.5593079 1.6003457 1.6343416 1.6793212 1.6999355 1.7495619 1.7656016 1.7936831 1.8702956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 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) : 0.3 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 998.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 158.834 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 1.00000 0.47619 1.00000 651 MATRIX SIZE 638 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4175682 -3.4174583 -3.4171495 -3.4170378 -3.4118544 -3.4117659 -2.0535565 -2.0435807 -2.0435129 -2.0434227 -2.0431525 -2.0428995 -2.0428810 -2.0426329 -2.0424083 -2.0421557 -2.0421472 -0.7532624 -0.7309174 -0.7272122 -0.2830987 -0.2676325 0.1506457 0.2043481 0.2552644 0.2847819 0.2994116 0.3076296 0.3821192 0.3920356 0.4023937 0.4045509 0.4109690 0.4354071 0.5191667 0.5921567 0.6429240 0.6435444 0.7184061 0.8038323 0.8718167 0.8730901 0.9108906 0.9740851 1.0371139 1.0827610 1.1041844 1.1297369 1.1380667 1.2085873 1.2911648 1.3339930 1.4892564 1.4899550 1.5318826 1.6110508 1.6357683 1.6378947 1.6525239 1.7430007 1.7719748 1.8326179 1.9135964 1.9374210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2035.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 630.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.52381 1.00000 652 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4180216 -3.4176073 -3.4170023 -3.4165909 -3.4118562 -3.4117641 -2.0535341 -2.0435618 -2.0435321 -2.0434268 -2.0431706 -2.0429231 -2.0428970 -2.0426333 -2.0424001 -2.0421577 -2.0421353 -0.7531038 -0.7309277 -0.7276703 -0.2748455 -0.2747312 0.1494246 0.1996454 0.2635856 0.2897537 0.2929271 0.3086525 0.3790255 0.3876066 0.4022053 0.4084579 0.4114350 0.4401824 0.5262235 0.5845344 0.6325550 0.6494384 0.6990784 0.8107706 0.8534039 0.8667420 0.9057523 0.9700158 1.0493773 1.0958358 1.1185889 1.1444090 1.1756579 1.2509511 1.2839759 1.3132073 1.4403515 1.5161333 1.5216278 1.5362500 1.5966584 1.6445014 1.7108823 1.7589744 1.7815889 1.8183621 1.9468283 1.9536122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1997.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 607.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.57143 1.00000 653 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4188833 -3.4176911 -3.4169210 -3.4157352 -3.4119394 -3.4116791 -2.0535004 -2.0435390 -2.0435382 -2.0433982 -2.0432182 -2.0429125 -2.0428919 -2.0426320 -2.0423958 -2.0421577 -2.0420742 -0.7517042 -0.7310279 -0.7291079 -0.2808751 -0.2687523 0.1551094 0.1970113 0.2667466 0.2873034 0.2942654 0.3076320 0.3668672 0.3834440 0.4060227 0.4149696 0.4198390 0.4463402 0.5251478 0.5782736 0.6095533 0.6421229 0.6886325 0.8321937 0.8431330 0.8736322 0.9048442 0.9667532 1.0618184 1.1014742 1.1277971 1.1539376 1.2124674 1.2453421 1.2796138 1.3550691 1.4218637 1.4632037 1.4880725 1.5153006 1.6158701 1.6665266 1.7487986 1.7657369 1.7717987 1.8399283 1.8811626 1.9329384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1978.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 601.777 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.61905 1.00000 654 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196093 -3.4177610 -3.4168515 -3.4150182 -3.4120104 -3.4116079 -2.0534613 -2.0435533 -2.0435356 -2.0434033 -2.0432569 -2.0429063 -2.0428513 -2.0426329 -2.0423989 -2.0421381 -2.0420105 -0.7492291 -0.7314353 -0.7311816 -0.2857128 -0.2650322 0.1681879 0.1963077 0.2624618 0.2833877 0.2987797 0.3048205 0.3570344 0.3796463 0.4057854 0.4219603 0.4307169 0.4538698 0.5177520 0.5701813 0.5790513 0.6342665 0.6914498 0.8212249 0.8842466 0.8908393 0.8975532 0.9768662 1.0724382 1.0954968 1.1345958 1.1520882 1.1813382 1.2283011 1.3008677 1.4204518 1.4227169 1.4572030 1.4658659 1.5134974 1.6294557 1.6774459 1.7324787 1.7600817 1.8173215 1.8230072 1.8447488 1.8556889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1661.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 537.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.19048 0.66667 1.00000 655 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201345 -3.4178130 -3.4168015 -3.4145031 -3.4120603 -3.4115573 -2.0534271 -2.0436317 -2.0435113 -2.0434218 -2.0432834 -2.0429407 -2.0428488 -2.0426383 -2.0423959 -2.0421565 -2.0419599 -0.7459704 -0.7344886 -0.7313315 -0.2890330 -0.2632213 0.1873614 0.1967855 0.2504198 0.2813799 0.3014623 0.3029880 0.3499486 0.3782294 0.4024564 0.4278532 0.4370583 0.4623207 0.5156084 0.5513844 0.5557462 0.6279774 0.7067580 0.8048549 0.9024145 0.9125978 0.9356945 0.9879037 1.0724568 1.0828300 1.0963963 1.1385345 1.1645473 1.2271148 1.2964160 1.4359921 1.4408374 1.5023405 1.5200933 1.5255735 1.6384787 1.6666010 1.6894788 1.7338788 1.7630913 1.7969583 1.8438454 1.8778520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1739.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 496.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.23810 0.71429 1.00000 656 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4204088 -3.4178402 -3.4167747 -3.4142343 -3.4120868 -3.4115301 -2.0534084 -2.0436322 -2.0435080 -2.0434079 -2.0433007 -2.0429484 -2.0428431 -2.0426445 -2.0423719 -2.0421554 -2.0419743 -0.7423991 -0.7379179 -0.7314222 -0.2907178 -0.2625776 0.1974109 0.2098557 0.2320454 0.2808232 0.2990876 0.3055800 0.3461532 0.3789086 0.3977958 0.4312439 0.4391872 0.4693681 0.5228146 0.5337944 0.5394205 0.6244188 0.7254112 0.7837490 0.9127057 0.9524871 0.9836689 0.9945279 1.0307108 1.0310840 1.0909296 1.1362791 1.1761210 1.2215737 1.2734950 1.4597462 1.4823278 1.5230439 1.5458117 1.5600032 1.6245580 1.6495224 1.6763476 1.7168748 1.7365449 1.7781496 1.8015186 1.8743730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1225.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 224.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.765 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 1.00000 1.00000 0.57143 657 MATRIX SIZE 636 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200717 -3.4200717 -3.4144834 -3.4144834 -3.4124350 -3.4112174 -2.0542873 -2.0434815 -2.0434815 -2.0434047 -2.0434047 -2.0430311 -2.0428918 -2.0426837 -2.0423848 -2.0420591 -2.0420036 -0.7365179 -0.7295068 -0.7295068 -0.3538803 -0.2659807 0.1598366 0.2419735 0.2642882 0.2642882 0.3116784 0.3437572 0.3437572 0.4155905 0.4361470 0.4640932 0.4895856 0.4895856 0.5094968 0.5937003 0.6379857 0.6833887 0.6833887 0.7548473 0.8638753 0.8994670 0.9342437 0.9571836 0.9591205 0.9591205 1.0603697 1.0774735 1.0774735 1.2927557 1.3571542 1.4125590 1.4125590 1.4421225 1.5145626 1.5145626 1.5631013 1.5742592 1.6424787 1.7083193 1.7345764 1.7345764 1.8833514 1.8953631 1.9204266 1.9204266 1.9579756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8944.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 925.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 452.888 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.421 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.95238 0.61905 658 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200442 -3.4200400 -3.4145170 -3.4145141 -3.4124279 -3.4112244 -2.0542702 -2.0434989 -2.0434849 -2.0434142 -2.0434034 -2.0430564 -2.0429361 -2.0426957 -2.0423954 -2.0420876 -2.0420318 -0.7364964 -0.7300689 -0.7294558 -0.3504419 -0.2688001 0.1642062 0.2407168 0.2638965 0.2642592 0.3125413 0.3401316 0.3429628 0.4152620 0.4396201 0.4632595 0.4857050 0.4864830 0.5143695 0.5809311 0.6380987 0.6829574 0.6842173 0.7622351 0.8624615 0.9092606 0.9244625 0.9450249 0.9675620 0.9741340 1.0490590 1.0703035 1.0828330 1.2941161 1.3604894 1.4116704 1.4157055 1.4427032 1.5289898 1.5374006 1.5759300 1.5878910 1.6593699 1.6846061 1.7165427 1.7399100 1.8567269 1.8729535 1.8966004 1.9108447 1.9671070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1085.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 617.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 720.813 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90476 0.66667 659 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199567 -3.4199460 -3.4146155 -3.4146055 -3.4124070 -3.4112422 -2.0542211 -2.0435338 -2.0435191 -2.0434325 -2.0434101 -2.0430822 -2.0429626 -2.0427114 -2.0424239 -2.0421383 -2.0421047 -0.7362275 -0.7316914 -0.7293093 -0.3450414 -0.2706425 0.1699858 0.2378605 0.2642526 0.2647741 0.3150628 0.3296205 0.3404082 0.4150451 0.4424721 0.4607800 0.4774759 0.4791019 0.5240703 0.5684453 0.6363239 0.6823124 0.6862519 0.7799625 0.8499204 0.9072597 0.9119663 0.9405885 0.9708156 0.9953733 1.0522416 1.0764524 1.1025913 1.2960005 1.3573511 1.3895065 1.4046898 1.4448010 1.5352239 1.5726667 1.5883344 1.6042062 1.6263231 1.7153060 1.7158375 1.7635794 1.8125490 1.8629761 1.8759390 1.9238955 1.9913632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1916.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 542.093 Mflops Seclr4(Backtransform (CPU)) : 0.010 696.842 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.66667 660 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200871 -3.4199360 -3.4146220 -3.4144717 -3.4124206 -3.4112273 -2.0542531 -2.0435120 -2.0434969 -2.0434082 -2.0434007 -2.0430459 -2.0429223 -2.0426733 -2.0423836 -2.0421017 -2.0420614 -0.7364653 -0.7301258 -0.7299028 -0.3470486 -0.2714876 0.1682873 0.2393422 0.2636046 0.2645698 0.3133496 0.3366927 0.3419275 0.4151667 0.4430443 0.4624640 0.4807118 0.4865082 0.5170622 0.5693268 0.6385908 0.6825799 0.6850028 0.7684224 0.8617099 0.9133927 0.9191191 0.9506782 0.9592969 0.9849632 1.0356428 1.0788207 1.0819487 1.2911592 1.3682293 1.3952721 1.4451747 1.4452453 1.5350424 1.5575207 1.5695150 1.5994998 1.6732693 1.6761888 1.7104795 1.7378584 1.8355671 1.8527627 1.8768715 1.9052300 1.9672526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1724.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 432.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.85714 0.71429 661 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198112 -3.4197899 -3.4147760 -3.4147547 -3.4123720 -3.4112725 -2.0541443 -2.0435378 -2.0434854 -2.0434346 -2.0433999 -2.0430727 -2.0429445 -2.0426865 -2.0424222 -2.0421202 -2.0421062 -0.7357373 -0.7341985 -0.7290758 -0.3380621 -0.2713354 0.1762315 0.2326239 0.2659618 0.2665280 0.3141404 0.3191624 0.3362120 0.4133450 0.4422144 0.4566914 0.4682388 0.4747408 0.5348345 0.5571829 0.6327873 0.6823060 0.6909589 0.8025903 0.8307400 0.8801033 0.8899797 0.9587247 0.9776885 1.0203529 1.0716335 1.1008261 1.1248003 1.2977150 1.3467643 1.3598137 1.3944044 1.4472294 1.5143424 1.5837431 1.5911645 1.6055023 1.6181203 1.7527913 1.7632030 1.7747558 1.7901714 1.8639506 1.8768685 1.9472000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1740.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 353.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 714.235 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.90476 0.71429 662 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200726 -3.4197719 -3.4147893 -3.4144926 -3.4123999 -3.4112467 -2.0542034 -2.0435241 -2.0435131 -2.0434241 -2.0434023 -2.0430801 -2.0429517 -2.0426785 -2.0424025 -2.0421079 -2.0420866 -0.7361862 -0.7316539 -0.7298343 -0.3418289 -0.2730422 0.1736228 0.2363741 0.2643135 0.2653689 0.3157535 0.3265164 0.3391489 0.4152896 0.4446962 0.4600477 0.4728528 0.4816998 0.5241102 0.5586812 0.6361573 0.6830549 0.6868137 0.7840699 0.8504903 0.8909980 0.9272336 0.9457605 0.9715705 0.9936796 1.0352498 1.0918678 1.1059397 1.2887653 1.3573883 1.3845096 1.4446998 1.4500597 1.5348666 1.5567124 1.5765420 1.6180588 1.6448536 1.7020452 1.7344994 1.7565128 1.7991968 1.8481922 1.8693109 1.9161984 1.9836356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9281.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2141.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 651.334 Mflops Seclr4(Backtransform (CPU)) : 0.010 703.575 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.80952 0.76190 663 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196144 -3.4195773 -3.4149952 -3.4149594 -3.4123245 -3.4113170 -2.0540477 -2.0435474 -2.0434845 -2.0434488 -2.0433989 -2.0430770 -2.0429285 -2.0426862 -2.0424502 -2.0421736 -2.0421056 -0.7373729 -0.7350396 -0.7287788 -0.3299357 -0.2709041 0.1814051 0.2253579 0.2678777 0.2708008 0.2968565 0.3247054 0.3306593 0.4094166 0.4382903 0.4510809 0.4585862 0.4755242 0.5453550 0.5494275 0.6275997 0.6834332 0.6967075 0.8074332 0.8268383 0.8529272 0.8749539 0.9374232 1.0244536 1.0468007 1.1025632 1.1371233 1.1417753 1.3031077 1.3272459 1.3288515 1.3898622 1.4427318 1.4670523 1.5602254 1.5729887 1.6131477 1.6640244 1.7474354 1.7996067 1.8111127 1.8234059 1.8640064 1.9146879 1.9796514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1970.675 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 613.099 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.272 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.76190 664 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199955 -3.4195519 -3.4150123 -3.4145751 -3.4123651 -3.4112787 -2.0541261 -2.0435398 -2.0434878 -2.0434268 -2.0433947 -2.0430609 -2.0429362 -2.0426754 -2.0424163 -2.0421323 -2.0420952 -0.7356838 -0.7341445 -0.7295962 -0.3351616 -0.2733135 0.1792905 0.2313567 0.2661779 0.2674389 0.3113397 0.3197102 0.3348769 0.4138164 0.4420690 0.4560765 0.4649614 0.4789825 0.5329361 0.5496733 0.6311954 0.6834167 0.6917763 0.8039021 0.8323615 0.8657855 0.9035705 0.9617156 0.9862796 1.0132248 1.0546954 1.1160830 1.1326241 1.2874772 1.3320811 1.3840397 1.4244021 1.4467709 1.5059199 1.5633561 1.5820623 1.6125289 1.6479790 1.7328135 1.7627979 1.7763635 1.7871518 1.8559415 1.8812189 1.9463656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9324.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1998.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 632.150 Mflops Seclr4(Backtransform (CPU)) : 0.020 358.212 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.76190 665 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201332 -3.4195370 -3.4150245 -3.4144381 -3.4123796 -3.4112643 -2.0541528 -2.0435390 -2.0434817 -2.0434166 -2.0434064 -2.0430728 -2.0429647 -2.0426817 -2.0424286 -2.0421222 -2.0421164 -0.7358988 -0.7318470 -0.7310579 -0.3369387 -0.2741925 0.1785300 0.2334384 0.2655388 0.2664281 0.3175757 0.3178628 0.3358759 0.4161248 0.4431325 0.4578390 0.4654976 0.4823315 0.5259571 0.5504432 0.6301488 0.6846504 0.6911128 0.7937495 0.8437482 0.8719946 0.9508889 0.9532775 0.9642101 1.0005585 1.0228520 1.1122065 1.1281624 1.2816007 1.3337003 1.3942976 1.4394276 1.4818826 1.5158272 1.5475160 1.5705258 1.6405192 1.6460288 1.7016706 1.7447608 1.7664689 1.7836879 1.8498499 1.8822609 1.9195948 1.9906192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 450.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.120 88.875 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 4.8 K= 1.00000 0.76190 0.80952 666 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193659 -3.4193128 -3.4152677 -3.4152156 -3.4122659 -3.4113717 -2.0539395 -2.0435370 -2.0434746 -2.0434082 -2.0433922 -2.0430427 -2.0429231 -2.0426783 -2.0424390 -2.0421728 -2.0421202 -0.7408641 -0.7342428 -0.7284438 -0.3210777 -0.2696230 0.1830321 0.2174227 0.2705536 0.2761177 0.2822525 0.3240668 0.3316463 0.4042196 0.4334485 0.4441361 0.4485871 0.4757395 0.5479622 0.5548393 0.6222266 0.6856346 0.6964132 0.7928778 0.8274744 0.8551782 0.8635035 0.9136317 1.0687675 1.0778069 1.1426979 1.1492352 1.1792473 1.2993022 1.3020083 1.3162704 1.3875117 1.4125857 1.4230329 1.5304707 1.5651340 1.6297472 1.7113955 1.7310071 1.8259501 1.8624549 1.8734414 1.8809527 1.9523891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 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) 62 Time for los (hamilt) : 0.2 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1554.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 202.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.230 71.313 Mflops Seclr4(Backtransform (CPU)) : 0.010 705.731 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.0, HORB = 0.0, DIAG = 6.7 K= 1.04762 0.80952 0.80952 667 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198594 -3.4192832 -3.4152890 -3.4147200 -3.4123188 -3.4113216 -2.0540287 -2.0435698 -2.0434609 -2.0434372 -2.0434051 -2.0430823 -2.0429307 -2.0426758 -2.0424335 -2.0421622 -2.0421239 -0.7372980 -0.7349805 -0.7292911 -0.3274505 -0.2723707 0.1837462 0.2246953 0.2682483 0.2717875 0.2943357 0.3251013 0.3293432 0.4096556 0.4367572 0.4505959 0.4566379 0.4800566 0.5391055 0.5470842 0.6250425 0.6832412 0.6974170 0.8099584 0.8238969 0.8448427 0.8880841 0.9418289 1.0311609 1.0425228 1.0848761 1.1434574 1.1566791 1.2853408 1.3129563 1.3720177 1.4033250 1.4284520 1.4740467 1.5491582 1.5779902 1.6119673 1.6789292 1.7305432 1.7820910 1.8057080 1.8269586 1.8672632 1.9221437 1.9909404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1325.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1740.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 304.312 Mflops Seclr4(Backtransform (CPU)) : 0.060 117.262 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.85714 0.80952 668 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201304 -3.4192534 -3.4153128 -3.4144474 -3.4123462 -3.4112953 -2.0540736 -2.0435556 -2.0434512 -2.0434358 -2.0434043 -2.0430665 -2.0429302 -2.0426688 -2.0424153 -2.0421229 -2.0421072 -0.7353925 -0.7340240 -0.7310740 -0.3307209 -0.2739910 0.1838635 0.2288781 0.2675825 0.2687814 0.3037090 0.3214214 0.3314111 0.4153200 0.4370660 0.4541763 0.4582728 0.4834018 0.5303840 0.5441476 0.6209255 0.6847215 0.6989608 0.7961467 0.8396076 0.8571112 0.9280049 0.9745735 0.9854457 1.0080975 1.0375984 1.1344935 1.1534733 1.2730280 1.3155360 1.4000518 1.4084208 1.4824021 1.5119083 1.5551798 1.5686683 1.6185510 1.6700213 1.7123316 1.7334510 1.7846154 1.7958165 1.8670145 1.9001420 1.9531941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1289.714 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 677.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 314.017 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.71429 0.85714 669 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190720 -3.4190026 -3.4155848 -3.4155169 -3.4121968 -3.4114356 -2.0538308 -2.0435406 -2.0434913 -2.0434099 -2.0433365 -2.0430285 -2.0429185 -2.0426619 -2.0424214 -2.0421233 -2.0421086 -0.7443815 -0.7333944 -0.7281005 -0.3118355 -0.2680485 0.1785341 0.2106811 0.2715749 0.2739719 0.2840980 0.3169817 0.3397453 0.3993507 0.4285282 0.4361582 0.4382130 0.4716539 0.5522636 0.5628491 0.6184934 0.6852657 0.6879499 0.7945675 0.8139312 0.8566052 0.8780346 0.8915374 1.0871763 1.1267817 1.1458100 1.1919899 1.2210396 1.2752882 1.2780473 1.3254323 1.3601038 1.3897731 1.3947754 1.5012326 1.5699852 1.6514675 1.7231970 1.7566324 1.8581302 1.8955231 1.9096172 1.9368922 1.9511072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1830.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1445.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 332.879 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.76190 0.85714 670 MATRIX SIZE 650 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196655 -3.4189697 -3.4156088 -3.4149220 -3.4122606 -3.4113755 -2.0539198 -2.0435474 -2.0434721 -2.0434109 -2.0433825 -2.0430609 -2.0429259 -2.0426626 -2.0424210 -2.0421554 -2.0421081 -0.7407740 -0.7341740 -0.7289442 -0.3190581 -0.2705535 0.1845483 0.2175316 0.2709161 0.2769137 0.2802741 0.3228842 0.3318775 0.4038493 0.4316315 0.4438127 0.4478073 0.4791683 0.5405450 0.5547547 0.6197990 0.6817051 0.6966716 0.7988511 0.8303829 0.8341285 0.8859530 0.9180715 1.0706630 1.0819764 1.1232980 1.1484569 1.1949243 1.2683550 1.3145655 1.3442442 1.3868625 1.4025125 1.4430760 1.5244413 1.5704021 1.6340145 1.7136282 1.7179148 1.8028131 1.8557617 1.8661651 1.8961404 1.9623661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 431.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.120 88.058 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 4.8 K= 1.09524 0.80952 0.85714 671 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200652 -3.4189277 -3.4156447 -3.4145213 -3.4123008 -3.4113369 -2.0539737 -2.0435521 -2.0434511 -2.0434117 -2.0433902 -2.0430639 -2.0429129 -2.0426626 -2.0424043 -2.0421205 -2.0420986 -0.7371013 -0.7346953 -0.7307625 -0.3235238 -0.2725657 0.1881170 0.2229874 0.2695097 0.2734171 0.2877075 0.3260175 0.3264535 0.4105246 0.4308600 0.4491130 0.4516283 0.4843841 0.5327213 0.5446638 0.6117800 0.6821913 0.7050551 0.7874010 0.8439155 0.8478998 0.9129395 0.9571412 1.0222147 1.0422378 1.0666868 1.1530786 1.1761550 1.2569676 1.3128877 1.3605804 1.4113006 1.4659252 1.4957630 1.5476782 1.5831154 1.6100354 1.6901437 1.7023033 1.7494406 1.7954441 1.8306055 1.8932440 1.9306223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 894.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 486.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.85714 0.85714 672 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202031 -3.4189131 -3.4156569 -3.4143837 -3.4123143 -3.4113243 -2.0539919 -2.0435848 -2.0434488 -2.0434148 -2.0434048 -2.0430731 -2.0429263 -2.0426698 -2.0424123 -2.0421339 -2.0421041 -0.7348949 -0.7343350 -0.7328614 -0.3250348 -0.2733295 0.1892531 0.2250760 0.2696515 0.2713241 0.2915623 0.3244077 0.3268459 0.4160936 0.4276418 0.4509958 0.4515685 0.4865909 0.5310304 0.5399137 0.6068112 0.6835640 0.7105197 0.7745442 0.8550684 0.8593758 0.9571766 0.9598393 0.9967258 1.0083139 1.0461349 1.1565761 1.1670817 1.2523398 1.3125585 1.3634493 1.4218396 1.5152600 1.5257121 1.5560731 1.5570680 1.6121614 1.6821588 1.7032083 1.7114769 1.7897370 1.8082153 1.8673052 1.9417387 1.9788474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 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) 62 Time for los (hamilt) : 0.2 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 975.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 975.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 305.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.66667 0.90476 673 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187371 -3.4186534 -3.4159410 -3.4158589 -3.4121190 -3.4115086 -2.0537298 -2.0435195 -2.0435040 -2.0434084 -2.0432697 -2.0430024 -2.0428812 -2.0426526 -2.0423962 -2.0421263 -2.0421195 -0.7476184 -0.7325761 -0.7277802 -0.3024647 -0.2669898 0.1690329 0.2056302 0.2681578 0.2780741 0.2912425 0.3097379 0.3488867 0.3958806 0.4233443 0.4274477 0.4276302 0.4643023 0.5555498 0.5694217 0.6193942 0.6718017 0.6882781 0.8029923 0.8094757 0.8551419 0.8743091 0.9028448 1.0935244 1.1357145 1.1688657 1.2298255 1.2392416 1.2584156 1.2872886 1.2916079 1.3515459 1.3605573 1.4097235 1.4836525 1.5810279 1.6712290 1.7261798 1.7978390 1.8674056 1.9136523 1.9288946 1.9540363 1.9607665 1.9726548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 800.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 279.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.71429 0.90476 674 MATRIX SIZE 648 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4194187 -3.4186187 -3.4159676 -3.4151765 -3.4121922 -3.4114394 -2.0538099 -2.0435511 -2.0434912 -2.0434154 -2.0433244 -2.0430255 -2.0429128 -2.0426626 -2.0424298 -2.0421555 -2.0421181 -0.7442767 -0.7333198 -0.7285890 -0.3102628 -0.2684952 0.1794749 0.2111611 0.2699948 0.2742878 0.2849027 0.3159308 0.3398396 0.3983693 0.4264635 0.4360264 0.4388063 0.4735977 0.5443434 0.5638662 0.6172323 0.6757543 0.6889771 0.8037358 0.8214838 0.8375777 0.8953161 0.8974424 1.0931157 1.1310855 1.1389597 1.1688129 1.2269498 1.2589267 1.2943560 1.3295047 1.3624486 1.3980750 1.4115686 1.4986641 1.5757148 1.6569081 1.7134605 1.7487067 1.8344082 1.8873173 1.9169560 1.9288403 1.9658933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 752.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 271.519 Mflops Seclr4(Backtransform (CPU)) : 0.040 170.060 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.76190 0.90476 675 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199385 -3.4185653 -3.4160144 -3.4146575 -3.4122442 -3.4113894 -2.0538625 -2.0435843 -2.0434684 -2.0434031 -2.0433521 -2.0430427 -2.0429063 -2.0426552 -2.0424051 -2.0421361 -2.0420851 -0.7405250 -0.7338952 -0.7303886 -0.3156394 -0.2703235 0.1887933 0.2165205 0.2719516 0.2733897 0.2797954 0.3199898 0.3327775 0.4029890 0.4263285 0.4428071 0.4452653 0.4816707 0.5327631 0.5528063 0.6049712 0.6775521 0.6996198 0.7897407 0.8417917 0.8439028 0.9139725 0.9331135 1.0615959 1.0813344 1.1040328 1.1484644 1.2113857 1.2373919 1.2909996 1.3523780 1.4100332 1.4394732 1.4706079 1.5283608 1.5867439 1.6333199 1.6936998 1.7132319 1.7592310 1.8364595 1.8609476 1.9235989 1.9682203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 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) 62 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 745.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 278.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.80952 0.90476 676 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4202116 -3.4185374 -3.4160393 -3.4143859 -3.4122714 -3.4113636 -2.0538888 -2.0435983 -2.0434612 -2.0434110 -2.0433729 -2.0430665 -2.0429253 -2.0426649 -2.0424096 -2.0421247 -2.0420910 -0.7368637 -0.7342101 -0.7329873 -0.3183797 -0.2715239 0.1940644 0.2200078 0.2715570 0.2757639 0.2771030 0.3216960 0.3288334 0.4109238 0.4207743 0.4462351 0.4465853 0.4868349 0.5312788 0.5410967 0.5935677 0.6783918 0.7181301 0.7593190 0.8571078 0.8761299 0.9411045 0.9795059 0.9966544 1.0303349 1.0794616 1.1618554 1.1878414 1.2302463 1.2867719 1.3614092 1.4329137 1.5093377 1.5220817 1.5512561 1.5743016 1.6146535 1.6778975 1.6924243 1.7291439 1.7869423 1.8263234 1.8797436 1.9723047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 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) 62 Time for los (hamilt) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 801.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 282.250 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.8, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.61905 0.95238 677 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4183703 -3.4182737 -3.4163279 -3.4162324 -3.4120356 -3.4115890 -2.0536479 -2.0435283 -2.0435238 -2.0434096 -2.0432296 -2.0429561 -2.0428912 -2.0426427 -2.0424168 -2.0421506 -2.0421342 -0.7503071 -0.7318642 -0.7275106 -0.2931579 -0.2673619 0.1589343 0.2018902 0.2678051 0.2827685 0.2981857 0.3026849 0.3588916 0.3942971 0.4163273 0.4180854 0.4192470 0.4558140 0.5509376 0.5750176 0.6262232 0.6669717 0.6841251 0.7978378 0.8270617 0.8585730 0.8655740 0.9289516 1.0869203 1.1222248 1.1897845 1.2075756 1.2203163 1.2606532 1.2864238 1.3050123 1.3408716 1.3899139 1.4396044 1.4864316 1.5941296 1.6779820 1.7420085 1.8005500 1.8305829 1.8842570 1.9503235 1.9531748 1.9658544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8861.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1155.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 479.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.66667 0.95238 678 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4191240 -3.4182385 -3.4163568 -3.4154765 -3.4121155 -3.4115118 -2.0537090 -2.0435424 -2.0435068 -2.0434152 -2.0432726 -2.0429792 -2.0428981 -2.0426442 -2.0424067 -2.0421380 -2.0421088 -0.7475007 -0.7324985 -0.7282566 -0.3012613 -0.2670589 0.1699004 0.2058212 0.2670455 0.2782401 0.2921340 0.3088518 0.3488299 0.3943325 0.4205042 0.4277231 0.4299470 0.4651204 0.5466493 0.5715101 0.6188301 0.6667087 0.6819231 0.8160563 0.8174666 0.8444262 0.8767209 0.9158514 1.1030423 1.1244434 1.1705857 1.2057524 1.2225403 1.2583488 1.2847930 1.3123104 1.3626441 1.3832720 1.4117931 1.4851487 1.5865193 1.6731303 1.7225041 1.7829663 1.8694905 1.8883787 1.9149117 1.9413356 1.9549593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8944.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1219.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 477.042 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.71429 0.95238 679 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4197520 -3.4181746 -3.4164134 -3.4148521 -3.4121780 -3.4114512 -2.0537500 -2.0435700 -2.0434858 -2.0434124 -2.0433094 -2.0430117 -2.0428922 -2.0426559 -2.0424099 -2.0421564 -2.0420928 -0.7439807 -0.7330525 -0.7300016 -0.3072821 -0.2679430 0.1835617 0.2102800 0.2654396 0.2750413 0.2866969 0.3135183 0.3403240 0.3958819 0.4215563 0.4355754 0.4391458 0.4744759 0.5337197 0.5627948 0.6016221 0.6719256 0.6846632 0.8082265 0.8358730 0.8437285 0.9090475 0.9259408 1.0917622 1.1267630 1.1308997 1.1432316 1.2104514 1.2491849 1.2623739 1.3583424 1.4045394 1.4190591 1.4463504 1.5057285 1.5922176 1.6595115 1.7022504 1.7310942 1.7832703 1.8742580 1.8908679 1.9349065 1.9792784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 820.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 322.429 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.76190 0.95238 680 MATRIX SIZE 647 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201543 -3.4181341 -3.4164505 -3.4144531 -3.4122180 -3.4114126 -2.0537734 -2.0436175 -2.0434764 -2.0434091 -2.0433237 -2.0430356 -2.0428958 -2.0426619 -2.0424120 -2.0421270 -2.0420739 -0.7401553 -0.7334319 -0.7326195 -0.3109795 -0.2690232 0.1955708 0.2140504 0.2637579 0.2738079 0.2822263 0.3162759 0.3345255 0.4006353 0.4180908 0.4410527 0.4421878 0.4824602 0.5290665 0.5488142 0.5837427 0.6700919 0.7065997 0.7706566 0.8618435 0.8772158 0.9421819 0.9554781 1.0402770 1.0571559 1.1193080 1.1451324 1.2093940 1.2243995 1.2431038 1.3863367 1.4321183 1.4832358 1.5043377 1.5390260 1.6041987 1.6322340 1.6631300 1.7100829 1.7344064 1.8084826 1.8408113 1.9032371 1.9897648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 789.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 325.256 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.80952 0.95238 681 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202926 -3.4181205 -3.4164630 -3.4143154 -3.4122315 -3.4113990 -2.0537809 -2.0435761 -2.0434725 -2.0434104 -2.0433257 -2.0430490 -2.0428889 -2.0426581 -2.0423913 -2.0421311 -2.0420693 -0.7372002 -0.7351470 -0.7335660 -0.3122254 -0.2694858 0.2004883 0.2155869 0.2629878 0.2738775 0.2801561 0.3171459 0.3324414 0.4067345 0.4118778 0.4424532 0.4430234 0.4859097 0.5333996 0.5381124 0.5761631 0.6693092 0.7342183 0.7376714 0.8685495 0.9078592 0.9724527 0.9743369 1.0022774 1.0108896 1.1106062 1.1538164 1.2070539 1.2092714 1.2400583 1.3935560 1.4487635 1.5272390 1.5478026 1.5566861 1.5598639 1.6219699 1.6656591 1.6920236 1.7324012 1.7781507 1.8150917 1.8693731 1.9958079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1214.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 165.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.57143 1.00000 682 MATRIX SIZE 644 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4179783 -3.4178721 -3.4167347 -3.4166292 -3.4119478 -3.4116748 -2.0535886 -2.0435468 -2.0435203 -2.0434193 -2.0431915 -2.0429378 -2.0428956 -2.0426413 -2.0424034 -2.0421564 -2.0421477 -0.7522326 -0.7313224 -0.7273161 -0.2841090 -0.2699470 0.1516921 0.1998897 0.2670504 0.2879407 0.2960961 0.3038920 0.3695657 0.3948356 0.4049549 0.4119222 0.4136007 0.4475692 0.5404553 0.5803074 0.6323199 0.6744027 0.6769864 0.7961874 0.8455761 0.8583420 0.8747083 0.9537901 1.0691765 1.1099623 1.1715891 1.1819765 1.1821309 1.2718400 1.2796623 1.2897785 1.3882495 1.4484932 1.4842244 1.5024051 1.6080691 1.6547264 1.7573030 1.7596028 1.8146557 1.8323436 1.9523508 1.9748669 1.9866424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 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) : 0.4 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 541.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.980 87.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 4.5 K= 1.04762 0.61905 1.00000 683 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4187878 -3.4178358 -3.4167655 -3.4158184 -3.4120317 -3.4115912 -2.0536258 -2.0435314 -2.0435177 -2.0434044 -2.0432298 -2.0429338 -2.0428945 -2.0426349 -2.0423881 -2.0421555 -2.0421138 -0.7501795 -0.7317855 -0.7279763 -0.2922240 -0.2671685 0.1599160 0.2015508 0.2672445 0.2827341 0.2990993 0.3019925 0.3585928 0.3920033 0.4136378 0.4196429 0.4217290 0.4558476 0.5437985 0.5763361 0.6227566 0.6672782 0.6735962 0.8140057 0.8285090 0.8620731 0.8646669 0.9371397 1.0891971 1.1181173 1.1798313 1.1868272 1.2403688 1.2434665 1.2657421 1.3358285 1.3619464 1.3970769 1.4400179 1.4899958 1.5991309 1.6777768 1.7432775 1.8028883 1.8112828 1.8836015 1.9156906 1.9314279 1.9811035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1208.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 236.309 Mflops Seclr4(Backtransform (CPU)) : 0.100 67.185 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.66667 1.00000 684 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4195103 -3.4177645 -3.4168330 -3.4151006 -3.4121042 -3.4115209 -2.0536474 -2.0435542 -2.0435127 -2.0434133 -2.0432816 -2.0429663 -2.0428837 -2.0426485 -2.0423999 -2.0421618 -2.0420882 -0.7471645 -0.7322458 -0.7296369 -0.2986196 -0.2662854 0.1737445 0.2044546 0.2639038 0.2786565 0.2941247 0.3069351 0.3488096 0.3904229 0.4159794 0.4279215 0.4329777 0.4648823 0.5335932 0.5710153 0.6018111 0.6646311 0.6738939 0.8246347 0.8432806 0.8468348 0.8875207 0.9413749 1.1064620 1.1108324 1.1672153 1.1697369 1.1939318 1.2236516 1.2933353 1.3525816 1.4028001 1.4188777 1.4273923 1.4940784 1.6013810 1.6729647 1.7262464 1.7511619 1.8304792 1.8755633 1.8808155 1.9097032 1.9809788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 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) : 0.1 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 869.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 302.057 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.71429 1.00000 685 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200333 -3.4177125 -3.4168819 -3.4145831 -3.4121552 -3.4114707 -2.0536574 -2.0436336 -2.0434862 -2.0434034 -2.0433031 -2.0429893 -2.0428797 -2.0426519 -2.0423928 -2.0421513 -2.0420386 -0.7435242 -0.7326171 -0.7321935 -0.3030131 -0.2665004 0.1905631 0.2076769 0.2573500 0.2765111 0.2894329 0.3106247 0.3413854 0.3916534 0.4145199 0.4346954 0.4388284 0.4739940 0.5265113 0.5579447 0.5782529 0.6588754 0.6930742 0.7936104 0.8690811 0.8710138 0.9307138 0.9551118 1.0789190 1.0898805 1.1211316 1.1542110 1.1891272 1.2101306 1.2639539 1.4007506 1.4222661 1.4620795 1.4901793 1.5214076 1.6167392 1.6533129 1.6816067 1.7251877 1.7451545 1.8334469 1.8587806 1.9181380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 323.681 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.76190 1.00000 686 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4203076 -3.4176860 -3.4169064 -3.4143120 -3.4121817 -3.4114439 -2.0536606 -2.0435890 -2.0434809 -2.0434104 -2.0432865 -2.0430248 -2.0428787 -2.0426523 -2.0423808 -2.0421339 -2.0420454 -0.7397668 -0.7353478 -0.7328244 -0.3052454 -0.2668996 0.2043847 0.2098335 0.2500935 0.2761467 0.2861240 0.3126224 0.3373009 0.3955755 0.4091731 0.4385041 0.4402420 0.4807360 0.5301891 0.5426777 0.5626927 0.6560724 0.7175685 0.7603486 0.8806391 0.9195096 0.9688382 0.9815613 1.0128916 1.0327371 1.1310216 1.1472426 1.1930142 1.1991777 1.2356394 1.4269187 1.4500520 1.5116895 1.5416731 1.5493666 1.5986420 1.6355271 1.6555388 1.7029193 1.7355977 1.7858508 1.8084502 1.8784244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 162.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 364.089 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.6 K= 1.00000 1.00000 0.66667 687 MATRIX SIZE 640 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200719 -3.4200719 -3.4144834 -3.4144834 -3.4124350 -3.4112175 -2.0542872 -2.0435005 -2.0435005 -2.0434063 -2.0434063 -2.0430351 -2.0428967 -2.0426903 -2.0423826 -2.0420582 -2.0420036 -0.7367149 -0.7295064 -0.7295064 -0.3490870 -0.2723907 0.1664196 0.2404644 0.2637970 0.2637970 0.3116940 0.3438945 0.3438945 0.4141839 0.4437706 0.4641032 0.4908913 0.4908913 0.5094991 0.5687801 0.6421543 0.6834033 0.6834033 0.7558324 0.8740367 0.9047377 0.9338708 0.9615503 0.9642635 0.9642635 1.0435934 1.0575564 1.0575564 1.2873707 1.3808734 1.4424006 1.4424006 1.4434682 1.5429745 1.5429745 1.5732145 1.5762820 1.6747405 1.6980230 1.6980230 1.6988769 1.8459741 1.8687562 1.8747136 1.8747136 1.9433920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 813.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 305.796 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.421 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.95238 0.71429 688 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200424 -3.4200402 -3.4145171 -3.4145142 -3.4124282 -3.4112198 -2.0542702 -2.0435164 -2.0435087 -2.0434070 -2.0434065 -2.0430547 -2.0429315 -2.0426656 -2.0423766 -2.0420884 -2.0420301 -0.7366746 -0.7300672 -0.7294556 -0.3457156 -0.2749758 0.1702347 0.2392221 0.2637086 0.2638432 0.3125434 0.3401077 0.3430384 0.4141058 0.4477644 0.4632706 0.4866174 0.4878015 0.5146566 0.5573319 0.6435869 0.6826093 0.6832970 0.7625780 0.8721310 0.9150621 0.9232580 0.9435978 0.9721541 0.9801692 1.0336554 1.0535251 1.0694551 1.2843952 1.3906961 1.4389302 1.4451959 1.4455007 1.5533372 1.5620423 1.5798978 1.5903890 1.6536847 1.6860819 1.7017502 1.7215674 1.8271911 1.8308914 1.8525606 1.8842745 1.9495260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 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) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1637.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 356.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 714.235 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.90476 0.76190 689 MATRIX SIZE 653 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199567 -3.4199457 -3.4146152 -3.4146055 -3.4124065 -3.4112403 -2.0542209 -2.0435416 -2.0435263 -2.0434094 -2.0434010 -2.0430618 -2.0429650 -2.0426803 -2.0424094 -2.0421376 -2.0421057 -0.7363796 -0.7316876 -0.7293088 -0.3406506 -0.2762353 0.1750578 0.2363693 0.2644924 0.2646175 0.3150392 0.3292944 0.3403548 0.4142206 0.4494105 0.4607976 0.4780452 0.4819962 0.5245145 0.5472194 0.6440106 0.6815268 0.6835536 0.7793388 0.8582317 0.9041556 0.9060060 0.9452312 0.9715137 1.0014610 1.0405202 1.0673383 1.0978486 1.2825536 1.3914070 1.4145359 1.4328853 1.4469265 1.5424578 1.5772148 1.5806004 1.6127031 1.6234587 1.7034886 1.7409204 1.7460319 1.7857964 1.8344974 1.8367056 1.9071317 1.9729516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 647 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 647 128 allocate hpanel 0.6 MB dimensions 647 128 allocate spanelus 0.6 MB dimensions 647 128 allocate slen 0.6 MB dimensions 647 128 allocate x2 0.6 MB dimensions 647 128 allocate legendre 8.2 MB dimensions 647 13 128 allocate al,bl (row) 0.2 MB dimensions 647 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 647 2 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) : 0.4 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 311.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 368.490 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.170 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.95238 0.76190 690 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200869 -3.4199350 -3.4146220 -3.4144720 -3.4124211 -3.4112266 -2.0542531 -2.0435324 -2.0435203 -2.0434051 -2.0434041 -2.0430455 -2.0429201 -2.0426724 -2.0423906 -2.0421015 -2.0420621 -0.7366244 -0.7301235 -0.7299027 -0.3425158 -0.2772849 0.1736374 0.2379518 0.2636712 0.2641674 0.3133460 0.3367272 0.3417740 0.4141853 0.4514005 0.4624748 0.4814011 0.4882279 0.5173633 0.5468927 0.6454119 0.6806830 0.6843176 0.7684571 0.8704089 0.9086522 0.9252624 0.9500257 0.9648953 0.9885917 1.0191368 1.0678379 1.0727838 1.2800118 1.4006781 1.4224579 1.4478531 1.4751494 1.5520754 1.5626725 1.5750614 1.6084619 1.6557395 1.6694270 1.7224215 1.7251396 1.8018243 1.8196481 1.8387387 1.8832146 1.9502892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3122.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1561.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 265.732 Mflops Seclr4(Backtransform (CPU)) : 0.520 13.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.85714 0.80952 691 MATRIX SIZE 655 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198129 -3.4197903 -3.4147762 -3.4147548 -3.4123723 -3.4112727 -2.0541441 -2.0435639 -2.0434980 -2.0434272 -2.0434068 -2.0430707 -2.0429519 -2.0426954 -2.0424407 -2.0421260 -2.0421078 -0.7358556 -0.7341977 -0.7290758 -0.3342766 -0.2760322 0.1799570 0.2315269 0.2658311 0.2673144 0.3135498 0.3191129 0.3360052 0.4128120 0.4454849 0.4567113 0.4686017 0.4816308 0.5351871 0.5389864 0.6407114 0.6842225 0.6847310 0.8011326 0.8367339 0.8715212 0.8850440 0.9563654 0.9841969 1.0269810 1.0614922 1.0984591 1.1266964 1.2832755 1.3798021 1.3830214 1.4209916 1.4450809 1.5014452 1.5638232 1.5698252 1.6207072 1.6449934 1.7477783 1.7537673 1.7697392 1.7880086 1.8259492 1.8698176 1.9447857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1313.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 364.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 354.933 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.90476 0.80952 692 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200726 -3.4197708 -3.4147887 -3.4144922 -3.4124001 -3.4112465 -2.0542034 -2.0435449 -2.0435136 -2.0434123 -2.0434026 -2.0430494 -2.0429502 -2.0426874 -2.0424220 -2.0421010 -2.0420763 -0.7363171 -0.7316498 -0.7298336 -0.3377753 -0.2781100 0.1779553 0.2351289 0.2646516 0.2651909 0.3157386 0.3263737 0.3388453 0.4146064 0.4509522 0.4600696 0.4734886 0.4857332 0.5244014 0.5382586 0.6446296 0.6797989 0.6860170 0.7836683 0.8563102 0.8837776 0.9266600 0.9509703 0.9754989 0.9953138 1.0229947 1.0836074 1.1054368 1.2771359 1.3844403 1.4168976 1.4464383 1.4734884 1.5270918 1.5629556 1.5748745 1.6257805 1.6415138 1.6965651 1.7387569 1.7467973 1.7745626 1.8309708 1.8370724 1.9043917 1.9689496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1385.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 415.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.422 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.80952 0.85714 693 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196142 -3.4195774 -3.4149956 -3.4149598 -3.4123257 -3.4113161 -2.0540471 -2.0435472 -2.0434653 -2.0434295 -2.0434116 -2.0430739 -2.0429267 -2.0426757 -2.0424450 -2.0421737 -2.0421080 -0.7373613 -0.7351344 -0.7287786 -0.3269713 -0.2744837 0.1834046 0.2252060 0.2678997 0.2717912 0.2960982 0.3246468 0.3303209 0.4089780 0.4390809 0.4511028 0.4588187 0.4842002 0.5353231 0.5454770 0.6347091 0.6869377 0.6884846 0.8078394 0.8276523 0.8465434 0.8688158 0.9345637 1.0308168 1.0558643 1.0928556 1.1384239 1.1451703 1.2917382 1.3501973 1.3568291 1.4129483 1.4323357 1.4478165 1.5365586 1.5605759 1.6314333 1.6847561 1.7245760 1.7933273 1.8163244 1.8272042 1.8318275 1.9182545 1.9955010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1568.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 784.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 388.042 Mflops Seclr4(Backtransform (CPU)) : 0.010 720.813 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.85714 0.85714 694 MATRIX SIZE 656 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199963 -3.4195524 -3.4150131 -3.4145756 -3.4123663 -3.4112783 -2.0541260 -2.0435680 -2.0434873 -2.0434364 -2.0434090 -2.0430676 -2.0429562 -2.0426735 -2.0424419 -2.0421282 -2.0420992 -0.7357796 -0.7341443 -0.7295960 -0.3318527 -0.2773588 0.1823045 0.2305657 0.2661937 0.2679692 0.3109917 0.3196692 0.3344944 0.4134027 0.4445106 0.4560870 0.4654394 0.4869702 0.5298298 0.5353051 0.6386447 0.6837719 0.6880530 0.8031915 0.8331700 0.8605761 0.9009411 0.9603270 0.9926678 1.0188574 1.0451096 1.1115186 1.1363456 1.2782502 1.3557619 1.4119024 1.4271905 1.4570867 1.4997989 1.5503325 1.5701346 1.6207958 1.6678425 1.7183654 1.7459714 1.7609244 1.7956116 1.8410985 1.8691004 1.9490987 1.9959333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9324.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1472.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 621.614 Mflops Seclr4(Backtransform (CPU)) : 0.020 358.212 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.85714 695 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201320 -3.4195364 -3.4150248 -3.4144377 -3.4123797 -3.4112650 -2.0541528 -2.0435611 -2.0434965 -2.0434236 -2.0433921 -2.0430646 -2.0429576 -2.0426908 -2.0424474 -2.0421206 -2.0421154 -0.7360016 -0.7318430 -0.7310581 -0.3335025 -0.2784098 0.1818855 0.2325215 0.2661430 0.2661480 0.3175644 0.3178502 0.3352760 0.4156380 0.4469925 0.4578512 0.4657825 0.4892303 0.5261974 0.5315842 0.6376581 0.6838698 0.6893257 0.7933989 0.8422729 0.8680474 0.9515653 0.9593102 0.9684774 1.0020137 1.0106294 1.1042189 1.1321206 1.2744599 1.3563922 1.4238809 1.4284601 1.5050529 1.5100483 1.5590363 1.5699118 1.6221119 1.6597215 1.6982464 1.7206994 1.7530890 1.7834897 1.8377663 1.8629187 1.9179887 1.9839099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9238.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1979.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 626.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.90476 696 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4193660 -3.4193129 -3.4152681 -3.4152159 -3.4122667 -3.4113710 -2.0539395 -2.0435520 -2.0434744 -2.0434125 -2.0433922 -2.0430463 -2.0429240 -2.0426729 -2.0424505 -2.0421792 -2.0421217 -0.7408559 -0.7343042 -0.7284438 -0.3190351 -0.2720190 0.1831689 0.2184676 0.2706837 0.2774421 0.2811363 0.3237073 0.3315592 0.4037339 0.4335081 0.4441555 0.4487369 0.4823080 0.5392793 0.5547098 0.6294626 0.6859321 0.6896054 0.7929381 0.8258489 0.8529931 0.8572280 0.9113402 1.0746395 1.0900467 1.1343203 1.1474420 1.1822330 1.3094425 1.3182717 1.3302665 1.3906177 1.4054801 1.4062580 1.5095258 1.5615729 1.6472008 1.7089366 1.7245828 1.8269442 1.8548740 1.8568112 1.8825139 1.9629060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 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) 62 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1998.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 592.013 Mflops Seclr4(Backtransform (CPU)) : 0.010 695.038 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.90476 697 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4198594 -3.4192830 -3.4152890 -3.4147202 -3.4123192 -3.4113214 -2.0540283 -2.0435649 -2.0434559 -2.0434296 -2.0434058 -2.0430814 -2.0429302 -2.0426760 -2.0424399 -2.0421840 -2.0421237 -0.7372888 -0.7350526 -0.7292907 -0.3250640 -0.2752228 0.1852227 0.2247088 0.2682712 0.2725199 0.2938541 0.3250569 0.3289384 0.4093408 0.4372456 0.4506118 0.4568558 0.4885407 0.5289942 0.5441947 0.6306815 0.6864436 0.6914752 0.8075385 0.8226906 0.8431696 0.8845345 0.9396306 1.0369036 1.0523786 1.0746762 1.1433290 1.1581708 1.2873946 1.3285076 1.3732333 1.4180604 1.4376462 1.4642055 1.5291611 1.5639595 1.6356670 1.6894531 1.7115039 1.7613040 1.8095809 1.8274494 1.8624224 1.9183578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 657 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 657 128 allocate hpanel 0.6 MB dimensions 657 128 allocate spanelus 0.6 MB dimensions 657 128 allocate slen 0.6 MB dimensions 657 128 allocate x2 0.6 MB dimensions 657 128 allocate legendre 8.3 MB dimensions 657 13 128 allocate al,bl (row) 0.2 MB dimensions 657 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 657 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) : 0.7 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9453.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1181.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 153.087 Mflops Seclr4(Backtransform (CPU)) : 0.020 356.110 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 1.09524 0.85714 0.90476 698 MATRIX SIZE 657 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4201315 -3.4192543 -3.4153135 -3.4144479 -3.4123469 -3.4112958 -2.0540735 -2.0435776 -2.0434599 -2.0434400 -2.0434056 -2.0430727 -2.0429522 -2.0426740 -2.0424404 -2.0421291 -2.0421097 -0.7354616 -0.7340244 -0.7310739 -0.3281307 -0.2771148 0.1860553 0.2284427 0.2675470 0.2692473 0.3036353 0.3214076 0.3307688 0.4150346 0.4383414 0.4541831 0.4584836 0.4921658 0.5262804 0.5325790 0.6259220 0.6899843 0.6936006 0.7926553 0.8364494 0.8566981 0.9285903 0.9746259 0.9902338 1.0107087 1.0306587 1.1298972 1.1563999 1.2764021 1.3311276 1.3796572 1.4353151 1.4959941 1.5198766 1.5450211 1.5678734 1.6181656 1.6815919 1.6908803 1.7151549 1.7739937 1.7985925 1.8621584 1.8900354 1.9622100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1669.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 434.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.71429 0.95238 699 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4190718 -3.4190024 -3.4155845 -3.4155168 -3.4121969 -3.4114353 -2.0538297 -2.0435256 -2.0434888 -2.0434115 -2.0433192 -2.0430247 -2.0429173 -2.0426534 -2.0424205 -2.0421208 -2.0421090 -0.7443755 -0.7334280 -0.7281003 -0.3106644 -0.2693769 0.1776421 0.2121899 0.2713662 0.2741509 0.2844913 0.3166481 0.3396884 0.3989079 0.4284684 0.4361738 0.4383015 0.4751538 0.5478259 0.5625925 0.6271580 0.6734189 0.6913270 0.7948044 0.8127982 0.8517383 0.8768668 0.8899061 1.1011395 1.1324832 1.1363874 1.1868838 1.2242623 1.2910732 1.3014710 1.3186077 1.3490567 1.3728046 1.4005093 1.4891304 1.5698469 1.6634994 1.7054426 1.7622057 1.8678847 1.8834322 1.8975653 1.9421537 1.9536522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1066.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 288.716 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.794 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.76190 0.95238 700 MATRIX SIZE 652 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4196656 -3.4189698 -3.4156090 -3.4149221 -3.4122614 -3.4113756 -2.0539198 -2.0435547 -2.0434736 -2.0434149 -2.0433852 -2.0430624 -2.0429268 -2.0426686 -2.0424365 -2.0421563 -2.0421090 -0.7407683 -0.7342154 -0.7289441 -0.3176246 -0.2722257 0.1846071 0.2183325 0.2709985 0.2781209 0.2792532 0.3225377 0.3318312 0.4035240 0.4316361 0.4438258 0.4479032 0.4842601 0.5345169 0.5539020 0.6244116 0.6843147 0.6904130 0.7970198 0.8304017 0.8320483 0.8831768 0.9164924 1.0767365 1.0928577 1.1136895 1.1464249 1.1955480 1.2874261 1.3167665 1.3318196 1.4005241 1.4120512 1.4298749 1.5071385 1.5672591 1.6542031 1.6916615 1.7280341 1.7857603 1.8567596 1.8695768 1.8977457 1.9630022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9196.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1103.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 251.958 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.80952 0.95238 701 MATRIX SIZE 651 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200659 -3.4189278 -3.4156441 -3.4145214 -3.4123013 -3.4113378 -2.0539737 -2.0435892 -2.0434612 -2.0434143 -2.0434066 -2.0430650 -2.0429153 -2.0426675 -2.0424229 -2.0421150 -2.0420910 -0.7370948 -0.7347428 -0.7307623 -0.3218886 -0.2745039 0.1890837 0.2231235 0.2694814 0.2739168 0.2875296 0.3255268 0.3264144 0.4103272 0.4310077 0.4491240 0.4517394 0.4911576 0.5262878 0.5410779 0.6145352 0.6883284 0.6993890 0.7824086 0.8431790 0.8484735 0.9120037 0.9554812 1.0303823 1.0433036 1.0611851 1.1527160 1.1748826 1.2726525 1.3155499 1.3400399 1.4344095 1.4804523 1.4917958 1.5318796 1.5739997 1.6342369 1.6684119 1.7057257 1.7332449 1.7944703 1.8294081 1.8946355 1.9277788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 894.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 157.930 Mflops Seclr4(Backtransform (CPU)) : 0.110 63.766 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.8 K= 1.14286 0.85714 0.95238 702 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202027 -3.4189129 -3.4156568 -3.4143844 -3.4123149 -3.4113242 -2.0539918 -2.0435850 -2.0434425 -2.0434102 -2.0433954 -2.0430751 -2.0429493 -2.0426705 -2.0424221 -2.0421180 -2.0421002 -0.7349298 -0.7343411 -0.7328619 -0.3233237 -0.2753682 0.1905683 0.2249878 0.2695121 0.2717826 0.2915833 0.3244442 0.3261711 0.4159255 0.4279224 0.4509966 0.4516420 0.4938994 0.5284405 0.5311127 0.6095042 0.6891417 0.7071773 0.7686310 0.8558074 0.8576423 0.9611344 0.9613987 0.9929874 1.0089285 1.0455696 1.1536866 1.1674149 1.2674710 1.3145472 1.3433200 1.4465549 1.5237520 1.5360591 1.5414019 1.5587879 1.6196046 1.6689676 1.6860761 1.7089945 1.7889475 1.8011914 1.8606194 1.9450762 1.9939032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 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) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1669.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 323.745 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.314 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.66667 1.00000 703 MATRIX SIZE 644 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4187372 -3.4186535 -3.4159411 -3.4158591 -3.4121204 -3.4115086 -2.0537302 -2.0435285 -2.0435214 -2.0434138 -2.0432802 -2.0430055 -2.0428816 -2.0426640 -2.0424309 -2.0421269 -2.0421201 -0.7476158 -0.7325900 -0.7277803 -0.3019899 -0.2675073 0.1683536 0.2065368 0.2679867 0.2782155 0.2915123 0.3095240 0.3488546 0.3956125 0.4232956 0.4274855 0.4276369 0.4656705 0.5533533 0.5692272 0.6275497 0.6624028 0.6900368 0.8033443 0.8086349 0.8534269 0.8727187 0.9023647 1.1125954 1.1172410 1.1728893 1.2343331 1.2428083 1.2667694 1.2801652 1.2967771 1.3385045 1.3619008 1.4092210 1.4810540 1.5811686 1.6739165 1.7187067 1.7985995 1.8735907 1.9120688 1.9249634 1.9550040 1.9575344 1.9711808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 386.503 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.71429 1.00000 704 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4194185 -3.4186190 -3.4159676 -3.4151761 -3.4121923 -3.4114393 -2.0538093 -2.0435393 -2.0434890 -2.0434151 -2.0433189 -2.0430249 -2.0429054 -2.0426581 -2.0424238 -2.0421516 -2.0421188 -0.7442735 -0.7333365 -0.7285892 -0.3096571 -0.2691812 0.1790285 0.2119466 0.2699286 0.2743452 0.2851130 0.3157144 0.3398158 0.3981475 0.4264296 0.4360350 0.4388422 0.4754799 0.5421753 0.5634910 0.6210792 0.6739720 0.6869376 0.8033610 0.8218583 0.8354619 0.8946260 0.8962078 1.1024061 1.1313040 1.1364013 1.1642335 1.2310558 1.2720961 1.2856834 1.3252624 1.3753082 1.3935277 1.4072765 1.4913210 1.5757559 1.6657044 1.7015932 1.7520515 1.8276846 1.8871229 1.9208417 1.9341301 1.9627977 1.9948567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1525.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 416.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.125 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.76190 1.00000 705 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199384 -3.4185654 -3.4160142 -3.4146582 -3.4122451 -3.4113897 -2.0538625 -2.0435876 -2.0434790 -2.0434157 -2.0433561 -2.0430430 -2.0429067 -2.0426688 -2.0424337 -2.0421326 -2.0420972 -0.7405222 -0.7339157 -0.7303889 -0.3149115 -0.2711707 0.1888287 0.2169779 0.2719850 0.2734685 0.2798710 0.3196899 0.3327612 0.4028162 0.4262940 0.4428138 0.4452911 0.4844233 0.5300445 0.5517841 0.6062188 0.6833455 0.6931240 0.7875323 0.8420515 0.8440578 0.9129809 0.9321641 1.0714177 1.0777277 1.1012371 1.1472392 1.2111502 1.2508465 1.2796894 1.3498536 1.4215352 1.4479706 1.4659172 1.5165395 1.5843251 1.6551887 1.6676622 1.7306945 1.7387744 1.8390904 1.8598821 1.9277242 1.9745501 1.9900401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 697.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 367.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 403.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.421 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.80952 1.00000 706 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4202110 -3.4185370 -3.4160390 -3.4143855 -3.4122718 -3.4113635 -2.0538887 -2.0435967 -2.0434628 -2.0433902 -2.0433714 -2.0430503 -2.0429156 -2.0426650 -2.0424203 -2.0421229 -2.0420878 -0.7368601 -0.7342312 -0.7329863 -0.3175772 -0.2724687 0.1945413 0.2201497 0.2715184 0.2762393 0.2768663 0.3213145 0.3288277 0.4108122 0.4207149 0.4462700 0.4465902 0.4903519 0.5290556 0.5381630 0.5945717 0.6822876 0.7155078 0.7559127 0.8576441 0.8758513 0.9416481 0.9785317 0.9994420 1.0285993 1.0798649 1.1614305 1.1867377 1.2430572 1.2754136 1.3591903 1.4465991 1.5176923 1.5199504 1.5419979 1.5747401 1.6292292 1.6530628 1.6939451 1.7275558 1.7851715 1.8238475 1.8754741 1.9938258 1.9948682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.1 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 292.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.630 103.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.220 69.501 Mflops Seclr4(Backtransform (CPU)) : 0.030 234.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.4, HORB = 0.0, DIAG = 8.2 K= 1.00000 1.00000 0.76190 707 MATRIX SIZE 648 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200725 -3.4200725 -3.4144839 -3.4144839 -3.4124362 -3.4112137 -2.0542872 -2.0435392 -2.0435392 -2.0434168 -2.0434168 -2.0430379 -2.0428999 -2.0426860 -2.0423832 -2.0420611 -2.0420256 -0.7368793 -0.7295063 -0.7295063 -0.3444112 -0.2783917 0.1720046 0.2392671 0.2633901 0.2633901 0.3117054 0.3440009 0.3440009 0.4130619 0.4531009 0.4641108 0.4919984 0.4919984 0.5094712 0.5455735 0.6456761 0.6833644 0.6833644 0.7564555 0.8840785 0.9102385 0.9335527 0.9630831 0.9709510 0.9709510 1.0288045 1.0394852 1.0394852 1.2783639 1.4129781 1.4445780 1.4727674 1.4727674 1.5695277 1.5695277 1.5766398 1.5780458 1.6661217 1.6661217 1.6909645 1.7074364 1.8075393 1.8314929 1.8314929 1.8507066 1.9264990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 648 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 648 128 allocate hpanel 0.6 MB dimensions 648 128 allocate spanelus 0.6 MB dimensions 648 128 allocate slen 0.6 MB dimensions 648 128 allocate x2 0.6 MB dimensions 648 128 allocate legendre 8.2 MB dimensions 648 13 128 allocate al,bl (row) 0.2 MB dimensions 648 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 648 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1511.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.230 122.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 412.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 3.2 K= 1.00000 0.95238 0.80952 708 MATRIX SIZE 648 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200429 -3.4200402 -3.4145170 -3.4145141 -3.4124282 -3.4112207 -2.0542702 -2.0435382 -2.0435308 -2.0434099 -2.0434032 -2.0430579 -2.0429348 -2.0426870 -2.0424030 -2.0420865 -2.0420322 -0.7368159 -0.7300664 -0.7294551 -0.3413891 -0.2804172 0.1750024 0.2381152 0.2635160 0.2635459 0.3125476 0.3400896 0.3430964 0.4131834 0.4571935 0.4632783 0.4873327 0.4893206 0.5148981 0.5356217 0.6484918 0.6807999 0.6835366 0.7627255 0.8814887 0.9207748 0.9224807 0.9401270 0.9772241 0.9862829 1.0203552 1.0394122 1.0586740 1.2746732 1.4245023 1.4445337 1.4695807 1.4749493 1.5676878 1.5683546 1.5763864 1.6058044 1.6426937 1.6638974 1.7048001 1.7315506 1.7898029 1.8076213 1.8118636 1.8624207 1.9315116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 657 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 657 128 allocate hpanel 0.6 MB dimensions 657 128 allocate spanelus 0.6 MB dimensions 657 128 allocate slen 0.6 MB dimensions 657 128 allocate x2 0.6 MB dimensions 657 128 allocate legendre 8.3 MB dimensions 657 13 128 allocate al,bl (row) 0.2 MB dimensions 657 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 657 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3151.038 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 766.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 320.445 Mflops Seclr4(Backtransform (CPU)) : 0.020 361.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.90476 0.85714 709 MATRIX SIZE 657 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199566 -3.4199459 -3.4146153 -3.4146056 -3.4124073 -3.4112408 -2.0542209 -2.0435649 -2.0435435 -2.0434125 -2.0434080 -2.0430623 -2.0429666 -2.0426975 -2.0424411 -2.0421384 -2.0421072 -0.7364904 -0.7316857 -0.7293086 -0.3369849 -0.2807530 0.1787116 0.2353730 0.2642853 0.2648646 0.3150232 0.3290618 0.3403120 0.4136184 0.4556868 0.4608070 0.4784504 0.4871867 0.5248437 0.5274393 0.6522422 0.6756800 0.6844472 0.7788369 0.8670243 0.8982340 0.9020725 0.9500385 0.9718635 1.0074309 1.0297977 1.0611277 1.0947170 1.2720095 1.4247555 1.4351426 1.4507698 1.4608768 1.5346233 1.5609244 1.5650153 1.6376523 1.6388859 1.6972665 1.7231841 1.7509931 1.7718216 1.7975461 1.8275842 1.8959533 1.9545324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1630.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 506.243 Mflops Seclr4(Backtransform (CPU)) : 0.020 356.025 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.95238 0.85714 710 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200884 -3.4199353 -3.4146221 -3.4144718 -3.4124210 -3.4112280 -2.0542531 -2.0435643 -2.0435554 -2.0434144 -2.0434035 -2.0430489 -2.0429265 -2.0426865 -2.0424271 -2.0421018 -2.0420662 -0.7367398 -0.7301223 -0.7299031 -0.3387184 -0.2819775 0.1775066 0.2370077 0.2637017 0.2638780 0.3133447 0.3367556 0.3416628 0.4134801 0.4601103 0.4624819 0.4818963 0.4909891 0.5175885 0.5267154 0.6518086 0.6760493 0.6856512 0.7684011 0.8788545 0.9033919 0.9307547 0.9487363 0.9716576 0.9916427 1.0046123 1.0570960 1.0686219 1.2710542 1.4320749 1.4413033 1.4590864 1.5053308 1.5350902 1.5679306 1.5789198 1.6264341 1.6388997 1.6693830 1.7067458 1.7415432 1.7748260 1.7904863 1.8181039 1.8643885 1.9345389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 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) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1472.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 466.210 Mflops Seclr4(Backtransform (CPU)) : 0.010 716.424 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.85714 0.90476 711 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198125 -3.4197897 -3.4147768 -3.4147548 -3.4123724 -3.4112722 -2.0541439 -2.0435392 -2.0434963 -2.0434255 -2.0434020 -2.0430717 -2.0429622 -2.0426756 -2.0424503 -2.0421679 -2.0421122 -0.7359300 -0.7341971 -0.7290753 -0.3315269 -0.2793562 0.1822884 0.2309253 0.2657555 0.2678182 0.3131800 0.3190796 0.3358725 0.4124772 0.4475266 0.4567180 0.4688344 0.4912428 0.5218205 0.5354264 0.6489273 0.6771553 0.6863294 0.8001636 0.8433126 0.8633748 0.8819489 0.9547748 0.9893187 1.0339231 1.0514463 1.0971306 1.1282321 1.2732983 1.4030864 1.4089939 1.4403079 1.4461553 1.4844105 1.5416954 1.5539628 1.6447931 1.6694515 1.7120473 1.7551399 1.7626890 1.7948120 1.8017102 1.8703772 1.9489900 1.9844998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 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) 62 Time for los (hamilt) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2331.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 999.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 126.860 Mflops Seclr4(Backtransform (CPU)) : 0.020 358.212 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.0, HORB = 0.0, DIAG = 3.3 K= 1.04762 0.90476 0.90476 712 MATRIX SIZE 654 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4200723 -3.4197701 -3.4147891 -3.4144922 -3.4124003 -3.4112468 -2.0542035 -2.0435755 -2.0435172 -2.0434128 -2.0434084 -2.0430484 -2.0429439 -2.0426897 -2.0424523 -2.0421149 -2.0421002 -0.7364007 -0.7316483 -0.7298335 -0.3348107 -0.2817133 0.1807126 0.2343913 0.2646675 0.2652714 0.3157222 0.3262790 0.3386536 0.4141716 0.4556266 0.4600775 0.4739331 0.4929211 0.5195346 0.5249461 0.6530997 0.6723323 0.6879995 0.7833821 0.8617060 0.8775071 0.9260770 0.9551421 0.9794301 0.9954692 1.0145667 1.0775470 1.1057238 1.2690085 1.4099203 1.4423373 1.4446395 1.4909788 1.5233246 1.5523067 1.5660177 1.6337881 1.6614031 1.6924000 1.7214492 1.7246843 1.7821234 1.8045839 1.8335565 1.8973230 1.9567284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1732.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 279.967 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.80952 0.95238 713 MATRIX SIZE 652 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4196143 -3.4195774 -3.4149957 -3.4149598 -3.4123258 -3.4113162 -2.0540472 -2.0435476 -2.0434559 -2.0434409 -2.0434104 -2.0430751 -2.0429267 -2.0426743 -2.0424475 -2.0421743 -2.0421087 -0.7373548 -0.7351846 -0.7287785 -0.3252549 -0.2765194 0.1843733 0.2252299 0.2679107 0.2723139 0.2956986 0.3246200 0.3301439 0.4087551 0.4394495 0.4511138 0.4589427 0.4920665 0.5242560 0.5455444 0.6405263 0.6823985 0.6888412 0.8079033 0.8297811 0.8418088 0.8655770 0.9330803 1.0345043 1.0645785 1.0835505 1.1391057 1.1468638 1.2850732 1.3655185 1.3808060 1.4226091 1.4289645 1.4317319 1.5178980 1.5539729 1.6545574 1.6955604 1.7005560 1.7924792 1.8098027 1.8199885 1.8283903 1.9257367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 653 128 allocate hpanel 0.6 MB dimensions 653 128 allocate spanelus 0.6 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 653 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 752.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 279.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 357.118 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.85714 0.95238 714 MATRIX SIZE 653 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4199964 -3.4195516 -3.4150130 -3.4145756 -3.4123661 -3.4112784 -2.0541257 -2.0435635 -2.0434682 -2.0434263 -2.0434088 -2.0430627 -2.0429516 -2.0426639 -2.0424348 -2.0421107 -2.0421005 -0.7358291 -0.7341437 -0.7295955 -0.3299199 -0.2796729 0.1838552 0.2302060 0.2661598 0.2682951 0.3108119 0.3196506 0.3343010 0.4131927 0.4457556 0.4560958 0.4656786 0.4967933 0.5161440 0.5341248 0.6440937 0.6790157 0.6897572 0.8028305 0.8331873 0.8582983 0.8995168 0.9594479 0.9968699 1.0240041 1.0374732 1.1090114 1.1383397 1.2723542 1.3799123 1.4032363 1.4422473 1.4709491 1.4974014 1.5351415 1.5549038 1.6458128 1.6758383 1.7030764 1.7275000 1.7549782 1.8041919 1.8290107 1.8679600 1.9538398 1.9876890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 662 allocate HS 3.3 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 662 128 allocate hpanel 0.6 MB dimensions 662 128 allocate spanelus 0.6 MB dimensions 662 128 allocate slen 0.6 MB dimensions 662 128 allocate x2 0.6 MB dimensions 662 128 allocate legendre 8.4 MB dimensions 662 13 128 allocate al,bl (row) 0.2 MB dimensions 662 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 662 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2417.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 906.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 288.674 Mflops Seclr4(Backtransform (CPU)) : 0.030 244.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.90476 0.95238 715 MATRIX SIZE 662 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201336 -3.4195376 -3.4150258 -3.4144380 -3.4123799 -3.4112657 -2.0541525 -2.0436026 -2.0434990 -2.0434364 -2.0434055 -2.0430851 -2.0429732 -2.0426873 -2.0424585 -2.0421332 -2.0421286 -0.7360555 -0.7318421 -0.7310592 -0.3314887 -0.2808288 0.1836223 0.2320795 0.2660015 0.2664477 0.3175553 0.3178361 0.3349646 0.4153819 0.4491138 0.4578505 0.4659201 0.4986716 0.5157828 0.5263102 0.6427444 0.6788998 0.6919852 0.7931991 0.8406382 0.8666695 0.9519476 0.9638901 0.9709146 1.0028890 1.0028997 1.0998385 1.1341298 1.2695487 1.3810872 1.4049467 1.4504065 1.5026100 1.5377441 1.5436772 1.5629737 1.6294817 1.6744895 1.6904957 1.6911980 1.7456111 1.7887830 1.8267633 1.8586831 1.9182307 1.9798768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 650 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 650 128 allocate hpanel 0.6 MB dimensions 650 128 allocate spanelus 0.6 MB dimensions 650 128 allocate slen 0.6 MB dimensions 650 128 allocate x2 0.6 MB dimensions 650 128 allocate legendre 8.3 MB dimensions 650 13 128 allocate al,bl (row) 0.2 MB dimensions 650 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 650 2 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) 62 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1830.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 762.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 201.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.76190 1.00000 716 MATRIX SIZE 650 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4193658 -3.4193126 -3.4152681 -3.4152159 -3.4122667 -3.4113706 -2.0539394 -2.0435308 -2.0434705 -2.0434087 -2.0433937 -2.0430468 -2.0429235 -2.0426630 -2.0424399 -2.0421791 -2.0421218 -0.7408529 -0.7343249 -0.7284435 -0.3182854 -0.2728894 0.1831781 0.2188819 0.2707314 0.2780108 0.2806333 0.3235846 0.3315309 0.4035699 0.4335214 0.4441622 0.4487894 0.4851986 0.5354643 0.5546684 0.6331427 0.6812952 0.6910217 0.7930022 0.8254037 0.8521695 0.8550386 0.9105742 1.0767632 1.0966954 1.1286684 1.1468280 1.1832437 1.3073148 1.3268391 1.3467309 1.3775405 1.3983798 1.4121995 1.5005969 1.5604045 1.6610424 1.6923536 1.7304794 1.8302338 1.8457157 1.8521969 1.8847099 1.9711478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 Time for al,bl (hamilt) : 0.0 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) 62 Time for los (hamilt) : 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3136.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 910.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 318.984 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.648 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.80952 1.00000 717 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4198592 -3.4192826 -3.4152896 -3.4147210 -3.4123200 -3.4113215 -2.0540285 -2.0435640 -2.0434563 -2.0434301 -2.0434156 -2.0430844 -2.0429245 -2.0426870 -2.0424498 -2.0421754 -2.0421402 -0.7372858 -0.7350781 -0.7292909 -0.3241813 -0.2762648 0.1857010 0.2247512 0.2682769 0.2727771 0.2936858 0.3250356 0.3287989 0.4092305 0.4374014 0.4506154 0.4569236 0.4932472 0.5229243 0.5439053 0.6331666 0.6861172 0.6904847 0.8064905 0.8222717 0.8428494 0.8832694 0.9388570 1.0388560 1.0629443 1.0641150 1.1432256 1.1585581 1.2859197 1.3464650 1.3584911 1.4306679 1.4503796 1.4518296 1.5184163 1.5593974 1.6604906 1.6685855 1.7187024 1.7469667 1.8108950 1.8291582 1.8596170 1.9188775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 910.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 225.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 355.027 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.09524 0.85714 1.00000 718 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4201314 -3.4192545 -3.4153137 -3.4144478 -3.4123466 -3.4112959 -2.0540734 -2.0435801 -2.0434520 -2.0434439 -2.0434069 -2.0430878 -2.0429503 -2.0426720 -2.0424374 -2.0421269 -2.0421086 -0.7354852 -0.7340249 -0.7310739 -0.3271678 -0.2782597 0.1867946 0.2283172 0.2675107 0.2694350 0.3036100 0.3214036 0.3305506 0.4149393 0.4387744 0.4541838 0.4585616 0.4981034 0.5187851 0.5317564 0.6278629 0.6909312 0.6925882 0.7912339 0.8352541 0.8567398 0.9288618 0.9744843 0.9923266 1.0117033 1.0280130 1.1282383 1.1573055 1.2760128 1.3525232 1.3569446 1.4491621 1.4994120 1.5267447 1.5400892 1.5575515 1.6334069 1.6677515 1.6931195 1.7062943 1.7698189 1.8006266 1.8592802 1.8878048 1.9666330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 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) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 953.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 187.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.341 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 1.00000 1.00000 0.85714 719 MATRIX SIZE 644 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200724 -3.4200724 -3.4144836 -3.4144836 -3.4124349 -3.4112137 -2.0542871 -2.0435317 -2.0435317 -2.0433976 -2.0433976 -2.0430400 -2.0428990 -2.0426711 -2.0423760 -2.0420575 -2.0420262 -0.7369973 -0.7295058 -0.7295058 -0.3404799 -0.2832600 0.1760568 0.2384584 0.2631012 0.2631012 0.3117182 0.3440834 0.3440834 0.4122430 0.4638583 0.4641163 0.4928154 0.4928154 0.5094712 0.5251293 0.6482185 0.6833221 0.6833221 0.7568231 0.8924419 0.9151410 0.9333317 0.9627733 0.9789837 0.9789837 1.0173903 1.0237508 1.0237508 1.2708855 1.4453751 1.4454451 1.5034966 1.5034966 1.5726333 1.5793736 1.5817789 1.5817789 1.6490852 1.6490852 1.6819767 1.7393030 1.7846512 1.7934370 1.7934370 1.8292489 1.9116057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 999.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 189.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 716.424 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.95238 0.90476 720 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200434 -3.4200411 -3.4145172 -3.4145142 -3.4124283 -3.4112221 -2.0542702 -2.0435808 -2.0435617 -2.0434158 -2.0434152 -2.0430597 -2.0429378 -2.0426865 -2.0424464 -2.0420875 -2.0420436 -0.7369063 -0.7300660 -0.7294552 -0.3382028 -0.2843045 0.1780558 0.2374470 0.2633015 0.2634402 0.3125494 0.3400761 0.3431311 0.4126002 0.4632828 0.4664700 0.4877850 0.4918220 0.5150521 0.5171231 0.6520653 0.6792014 0.6836689 0.7627801 0.8888813 0.9220536 0.9254365 0.9359184 0.9818561 0.9923349 1.0099319 1.0291814 1.0513507 1.2680997 1.4453105 1.4544973 1.4967746 1.5041157 1.5550852 1.5604959 1.5666467 1.6233768 1.6510680 1.6569501 1.6915687 1.7472880 1.7676022 1.7786158 1.7964902 1.8434702 1.9176447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1344.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 257.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 360.406 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.90476 0.95238 721 MATRIX SIZE 656 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4199560 -3.4199457 -3.4146152 -3.4146054 -3.4124070 -3.4112410 -2.0542209 -2.0435616 -2.0435233 -2.0434171 -2.0434099 -2.0430630 -2.0429644 -2.0426988 -2.0424627 -2.0421332 -2.0420607 -0.7365484 -0.7316847 -0.7293084 -0.3348241 -0.2833548 0.1806191 0.2348804 0.2641792 0.2649978 0.3150210 0.3289451 0.3402936 0.4133068 0.4593912 0.4608120 0.4786683 0.4962681 0.5103151 0.5250256 0.6601411 0.6690745 0.6849166 0.7785629 0.8749513 0.8906637 0.9010349 0.9531898 0.9719972 1.0133645 1.0210303 1.0579868 1.0931106 1.2663675 1.4427436 1.4491484 1.4600180 1.4853876 1.5186501 1.5467023 1.5487035 1.6600556 1.6633807 1.6948627 1.6956123 1.7364597 1.7718289 1.7863964 1.8238179 1.8908985 1.9421766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 651 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 651 128 allocate hpanel 0.6 MB dimensions 651 128 allocate spanelus 0.6 MB dimensions 651 128 allocate slen 0.6 MB dimensions 651 128 allocate x2 0.6 MB dimensions 651 128 allocate legendre 8.3 MB dimensions 651 13 128 allocate al,bl (row) 0.2 MB dimensions 651 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 651 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) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1452.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 454.147 Mflops Seclr4(Backtransform (CPU)) : 0.020 354.933 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.95238 0.95238 722 MATRIX SIZE 651 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200887 -3.4199343 -3.4146219 -3.4144718 -3.4124209 -3.4112279 -2.0542530 -2.0435894 -2.0435167 -2.0434097 -2.0434072 -2.0430499 -2.0429232 -2.0426843 -2.0424428 -2.0420975 -2.0420417 -0.7367996 -0.7301210 -0.7299032 -0.3364720 -0.2846870 0.1795347 0.2365387 0.2637178 0.2637364 0.3133470 0.3367668 0.3416098 0.4131158 0.4624860 0.4664014 0.4821549 0.4965817 0.5103433 0.5177167 0.6565781 0.6721993 0.6863734 0.7683535 0.8858239 0.8981763 0.9341767 0.9478282 0.9790071 0.9931630 0.9934673 1.0511513 1.0664296 1.2662228 1.4424849 1.4593224 1.4779165 1.5178566 1.5345616 1.5557062 1.5660491 1.6370025 1.6456956 1.6794486 1.6929559 1.7290766 1.7672038 1.7784136 1.8136069 1.8505280 1.9247397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 664 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3252.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 457.430 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 419.720 Mflops Seclr4(Backtransform (CPU)) : 0.170 43.441 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.85714 1.00000 723 MATRIX SIZE 664 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4198130 -3.4197901 -3.4147788 -3.4147556 -3.4123737 -3.4112728 -2.0541442 -2.0435676 -2.0435030 -2.0434421 -2.0434172 -2.0431096 -2.0429662 -2.0427012 -2.0424686 -2.0421730 -2.0421576 -0.7359568 -0.7341993 -0.7290760 -0.3305019 -0.2805780 0.1830758 0.2307338 0.2657240 0.2679896 0.3130503 0.3190550 0.3358199 0.4123532 0.4481969 0.4567073 0.4689054 0.4999927 0.5104416 0.5355036 0.6532688 0.6732415 0.6868803 0.7998188 0.8475528 0.8585930 0.8808771 0.9541919 0.9913272 1.0398374 1.0442369 1.0966883 1.1287944 1.2697522 1.4132419 1.4234225 1.4358368 1.4598260 1.4730736 1.5297552 1.5479445 1.6692810 1.6810446 1.6831945 1.7557750 1.7601917 1.7808510 1.8066207 1.8716139 1.9526688 1.9762794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 654 128 allocate hpanel 0.6 MB dimensions 654 128 allocate spanelus 0.6 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 654 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1554.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 314.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 168.004 Mflops Seclr4(Backtransform (CPU)) : 0.030 238.808 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 3.2 K= 1.04762 0.90476 1.00000 724 MATRIX SIZE 654 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4200721 -3.4197704 -3.4147893 -3.4144920 -3.4124003 -3.4112465 -2.0542032 -2.0435815 -2.0435108 -2.0434242 -2.0434022 -2.0430502 -2.0429458 -2.0426733 -2.0424448 -2.0421113 -2.0421043 -0.7364289 -0.7316478 -0.7298332 -0.3336992 -0.2830426 0.1816552 0.2341493 0.2646381 0.2653373 0.3157185 0.3262477 0.3385864 0.4140247 0.4573227 0.4600802 0.4740977 0.5038014 0.5048564 0.5248704 0.6587439 0.6670325 0.6887067 0.7832774 0.8647678 0.8741435 0.9258511 0.9567441 0.9816667 0.9945822 1.0117185 1.0753642 1.1058711 1.2661481 1.4276107 1.4341748 1.4547270 1.4953542 1.5348489 1.5467811 1.5467892 1.6469187 1.6744304 1.6850977 1.7110877 1.7131621 1.7890238 1.7930576 1.8333546 1.8949911 1.9518076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 652 allocate HS 3.2 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 652 128 allocate hpanel 0.6 MB dimensions 652 128 allocate spanelus 0.6 MB dimensions 652 128 allocate slen 0.6 MB dimensions 652 128 allocate x2 0.6 MB dimensions 652 128 allocate legendre 8.3 MB dimensions 652 13 128 allocate al,bl (row) 0.2 MB dimensions 652 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 652 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 955.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 192.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 356.025 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 1.00000 1.00000 0.95238 725 MATRIX SIZE 652 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4200735 -3.4200735 -3.4144836 -3.4144836 -3.4124349 -3.4112165 -2.0542872 -2.0435925 -2.0435925 -2.0434101 -2.0434101 -2.0430412 -2.0429044 -2.0426827 -2.0424613 -2.0420580 -2.0420340 -0.7370607 -0.7295060 -0.7295060 -0.3381464 -0.2860784 0.1781836 0.2380520 0.2629354 0.2629354 0.3117230 0.3441222 0.3441222 0.4118093 0.4641191 0.4737426 0.4932418 0.4932418 0.5094666 0.5102527 0.6495513 0.6832801 0.6832801 0.7569925 0.8973307 0.9181709 0.9332081 0.9620094 0.9866375 0.9866375 1.0110062 1.0121723 1.0121723 1.2667544 1.4457880 1.4689754 1.5329078 1.5329078 1.5647745 1.5668573 1.5668573 1.5800672 1.6543369 1.6543369 1.6746463 1.7674174 1.7675054 1.7675054 1.7759876 1.8064723 1.9027348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 656 128 allocate hpanel 0.6 MB dimensions 656 128 allocate spanelus 0.6 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 656 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2352.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 882.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 226.747 Mflops Seclr4(Backtransform (CPU)) : 0.030 240.271 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.95238 1.00000 726 MATRIX SIZE 656 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4200442 -3.4200416 -3.4145171 -3.4145142 -3.4124277 -3.4112229 -2.0542703 -2.0435917 -2.0435862 -2.0434115 -2.0434095 -2.0430603 -2.0429413 -2.0426905 -2.0424676 -2.0420881 -2.0420495 -0.7369377 -0.7300662 -0.7294553 -0.3370019 -0.2857441 0.1791058 0.2372271 0.2632254 0.2634003 0.3125510 0.3400738 0.3431449 0.4124012 0.4632842 0.4709314 0.4879392 0.4952837 0.5069223 0.5151029 0.6534180 0.6785203 0.6837114 0.7627923 0.8918690 0.9219197 0.9275619 0.9336300 0.9839578 0.9962535 1.0045688 1.0251892 1.0486804 1.2658112 1.4455430 1.4682277 1.5137788 1.5245157 1.5422423 1.5451757 1.5594165 1.6272601 1.6609647 1.6624277 1.6846249 1.7365609 1.7639419 1.7778288 1.7910589 1.8341805 1.9123178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 726 ===> TOTAL CPU TIME: 2.9 (INIT = 0.1 + K-POINTS = 2.8) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.3 + K-POINTS = 0.6) Maximum WALL clock time: 1122.11410593987 Maximum CPU time: 2518.01000000000