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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1012.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1012.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 209.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.0 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 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 530.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 328.446 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 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 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 520.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 268.510 Mflops Seclr4(Backtransform (CPU)) : 0.230 29.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1160.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 515.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.972 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1864.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 822.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 409.855 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.173 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 1.3 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) : 0.0 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 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1075.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 556.669 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.519 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 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 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1056.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 302.617 Mflops Seclr4(Backtransform (CPU)) : 0.070 99.589 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.4 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)) : 0.500 529.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 312.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 0.1 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 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1813.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 294.957 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1236.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 516.804 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1092.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 506.558 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.2 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1335.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 317.964 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.789 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 604.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 290.238 Mflops Seclr4(Backtransform (CPU)) : 0.560 11.997 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.020 4493.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 962.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 234.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.706 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3151.038 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 464.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 304.939 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.213 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 358.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 477.739 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 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)) : 0.280 980.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 209.238 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.1 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) : 0.1 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 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 785.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 494.611 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 971.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 541.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1456.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 504.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 180.168 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.867 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.0 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)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1071.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 413.268 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 1.7 Wall Time for VxV (hns) : 0.2 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1260.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 435.571 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.2 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)) : 0.250 1108.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 345.380 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.722 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 530.676 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.0 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)) : 0.440 624.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 406.852 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1254.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 413.325 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.470 190.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 487.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 313.843 Mflops Seclr4(Backtransform (CPU)) : 0.040 169.010 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.2 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) : 0.9 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) : 1.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 376.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 459.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 277.785 Mflops Seclr4(Backtransform (CPU)) : 0.230 30.031 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.5 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)) : 0.490 555.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 208.504 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.448 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 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)) : 0.310 857.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 369.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.7, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.2 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)) : 0.220 1197.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 474.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.7 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)) : 0.200 1304.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 496.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.5 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)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 382.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2309.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1205.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 216.115 Mflops Seclr4(Backtransform (CPU)) : 0.140 49.342 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.0 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 2320.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1070.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 328.549 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.972 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 597.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 362.541 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 641.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 312.564 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.853 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.2 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)) : 0.250 1083.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 384.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 1.4 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)) : 0.220 1231.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 429.905 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.352 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.260 1036.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 552.997 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.0 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)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 436.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 371.835 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.280 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.6 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)) : 0.260 1008.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 298.740 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1003.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 141.418 Mflops Seclr4(Backtransform (CPU)) : 0.010 683.938 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.260 1041.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 380.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.887 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 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 4683.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1003.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 219.112 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.389 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2320.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 632.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 350.245 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 574.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 549.044 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 881.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 316.938 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.8 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)) : 0.300 902.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 319.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.4 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) : 0.8 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)) : 0.250 1058.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 356.376 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.4 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) : 0.5 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)) : 0.320 811.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 407.363 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.2 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) : 0.0 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)) : 0.050 1715.063 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1169.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 413.268 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.1 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) : 0.1 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)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1129.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 317.669 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.899 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.270 1031.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 426.736 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.127 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1183.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 437.105 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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)) : 0.070 1332.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1118.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 123.092 Mflops Seclr4(Backtransform (CPU)) : 0.030 231.679 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 0.1 65 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)) : 0.930 397.373 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.3 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1098.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 162.021 Mflops Seclr4(Backtransform (CPU)) : 0.260 26.812 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 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)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 570.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 406.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.8 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)) : 0.210 1260.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 312.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1442.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 865.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 270.515 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 533.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 363.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 542.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 386.121 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.614 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 1.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1706.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 853.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 286.888 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.134 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2341.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 551.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 277.542 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.7 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)) : 0.480 572.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 234.722 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.333 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.1 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1248.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 508.565 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.3 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)) : 0.260 1056.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 324.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 66 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)) : 1.010 359.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.947 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 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)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1022.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 412.167 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1180.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 422.267 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.3 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)) : 0.250 1033.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 366.631 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 1.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1715.063 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 428.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.102 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, 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) : 0.1 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) : 0.1 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)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1185.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 409.282 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.730 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.1 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)) : 0.040 2341.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 597.897 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 220.401 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.813 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.6 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)) : 0.560 488.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 280.369 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.641 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 2.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1108.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 286.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.722 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1102.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 415.073 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.2 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) : 0.1 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)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 499.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 389.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1078.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 561.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 809.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 312.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 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)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1038.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 303.736 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1033.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 506.813 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.0 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1185.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 519.238 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.2 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)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 564.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 303.462 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1525.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 361.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 201.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1093.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 368.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1511.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1088.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 318.243 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.070 1265.941 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 984.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 316.485 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.1 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 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1068.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 315.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.4 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) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1470.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 826.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 147.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.821 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 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)) : 0.260 1012.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 300.142 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.0 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)) : 0.480 548.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 423.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.5 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)) : 0.260 1008.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 231.474 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.867 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 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 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1155.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 553.849 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 1.1 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)) : 0.680 400.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 342.261 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.448 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.8 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) : 0.1 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 339.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.2 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)) : 0.210 1283.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 579.755 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 976.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 360.871 Mflops Seclr4(Backtransform (CPU)) : 0.250 27.378 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.070 127.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 326.678 Mflops Seclr4(Backtransform (CPU)) : 0.040 167.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.0 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)) : 0.290 921.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 363.388 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.4 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)) : 0.200 1329.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 545.329 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 297.869 Mflops Seclr4(Backtransform (CPU)) : 0.050 134.371 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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)) : 0.160 1653.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 269.322 Mflops Seclr4(Backtransform (CPU)) : 0.140 47.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1490.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 526.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 255.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1497.701 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 869.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 220.520 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.1 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 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1112.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 307.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.5 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) : 1.0 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)) : 0.260 1051.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 284.749 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.7 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)) : 0.520 537.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 239.082 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.519 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2331.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1075.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 333.007 Mflops Seclr4(Backtransform (CPU)) : 0.030 231.679 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, 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) : 0.0 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) : 0.2 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)) : 2.080 129.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 165.644 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 4.3 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1797.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 254.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 221.882 Mflops Seclr4(Backtransform (CPU)) : 0.100 67.814 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1490.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 789.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 350.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 1.0 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) : 2.0 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)) : 0.340 796.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 392.522 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.1, HORB = 0.0, DIAG = 1.3 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) : 0.4 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) : 0.0 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)) : 0.300 894.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 340.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 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) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.240 1118.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 313.843 Mflops Seclr4(Backtransform (CPU)) : 0.170 39.767 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 627.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 560.372 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 229.520 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.6, HORB = 0.0, DIAG = 2.2 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) : 0.0 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)) : 0.280 320.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1172.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 307.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 0.0 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)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 906.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 287.934 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.2 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) : 1.0 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)) : 0.290 946.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 145.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.9 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.290 955.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 246.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.265 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1007.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 385.954 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.949 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1539.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 923.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 384.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3136.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 627.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 453.495 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.269 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2363.278 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1012.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 406.586 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.810 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.2 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) : 0.0 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)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 521.270 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.397 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 1.1 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)) : 0.520 518.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 292.234 Mflops Seclr4(Backtransform (CPU)) : 0.560 12.296 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1797.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 294.630 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.524 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.050 1698.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 542.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 177.899 Mflops Seclr4(Backtransform (CPU)) : 0.030 217.726 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 2.5 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) : 0.0 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)) : 0.200 432.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 519.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 201.313 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 2.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 938.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 287.934 Mflops Seclr4(Backtransform (CPU)) : 0.050 134.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.2 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 597.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 393.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1539.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1259.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 288.716 Mflops Seclr4(Backtransform (CPU)) : 0.040 170.042 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.2 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 836.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 427.743 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.2 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) : 1.8 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)) : 0.680 398.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 523.362 Mflops Seclr4(Backtransform (CPU)) : 0.170 40.014 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.1 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 1797.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 364.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 253.133 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.2 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) : 1.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1805.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 873.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 494.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.705 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 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)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.000 132.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 246.155 Mflops Seclr4(Backtransform (CPU)) : 0.250 26.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 612.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 469.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.418 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.160 221.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 497.120 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.418 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1056.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 563.333 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.333 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.1 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)) : 0.520 533.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 135.369 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.083 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 3.3 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) : 0.2 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) : 0.1 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)) : 0.600 459.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 484.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 559.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 406.570 Mflops Seclr4(Backtransform (CPU)) : 0.060 110.940 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 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)) : 0.290 925.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 436.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 339.102 Mflops Seclr4(Backtransform (CPU)) : 0.500 13.771 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.7 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)) : 0.440 607.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 481.243 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.314 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.540 483.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 543.577 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 543.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 299.905 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.4 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)) : 0.250 1078.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 246.197 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 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 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1144.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 732.333 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.333 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 0.8 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) : 0.1 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) : 0.0 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)) : 0.470 584.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 252.529 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.333 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.0 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 858.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 324.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 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)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 268.245 Mflops Seclr4(Backtransform (CPU)) : 0.130 52.164 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.1 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)) : 1.970 136.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 460.831 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.8 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) : 0.7 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 346.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 245.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.105 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.3 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1097.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 377.598 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.050 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 731.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 297.599 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.113 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 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) : 2.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1043.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 280.556 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.979 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.1, HORB = 0.0, DIAG = 1.6 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) : 0.3 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) : 0.5 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)) : 0.520 530.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 262.757 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 0.9 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 647.852 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 421.857 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.923 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.040 2320.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 497.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 215.849 Mflops Seclr4(Backtransform (CPU)) : 0.050 138.583 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 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)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1003.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 538.985 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 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)) : 0.050 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 958.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 496.919 Mflops Seclr4(Backtransform (CPU)) : 0.250 27.042 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.0 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)) : 0.280 313.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 908.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 262.064 Mflops Seclr4(Backtransform (CPU)) : 0.200 33.384 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 0.8 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) : 0.9 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)) : 0.280 940.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 138.801 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for phase (hamilt) : 0.3 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) : 0.1 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)) : 0.050 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 360.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 235.682 Mflops Seclr4(Backtransform (CPU)) : 0.130 52.150 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.050 1723.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1076.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 362.772 Mflops Seclr4(Backtransform (CPU)) : 0.240 28.319 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.7 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)) : 0.600 466.210 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 280.427 Mflops Seclr4(Backtransform (CPU)) : 0.220 31.107 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.2 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) : 0.5 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)) : 0.280 989.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 369.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.722 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.2 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) : 0.7 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)) : 0.640 425.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 339.063 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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)) : 0.560 488.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 560.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 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 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1242.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 552.241 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 1.780 149.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 241.132 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.5 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)) : 0.500 519.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 252.744 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 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)) : 0.270 948.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 291.792 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.414 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.1 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)) : 0.060 1415.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1019.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 133.774 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.227 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 556.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 209.446 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.134 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, 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) : 0.1 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) : 0.0 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 4640.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1160.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 713.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.127 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1546.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 870.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 441.976 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.127 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.1 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)) : 0.200 459.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 641.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 139.341 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.0 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)) : 0.050 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1118.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 425.930 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.6 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)) : 0.600 453.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 421.857 Mflops Seclr4(Backtransform (CPU)) : 0.040 167.962 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 632.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 723.395 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.450 189.665 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1163.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 138.217 Mflops Seclr4(Backtransform (CPU)) : 0.040 163.810 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.0 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)) : 0.060 1422.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 328.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 214.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.321 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1008.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 296.208 Mflops Seclr4(Backtransform (CPU)) : 0.040 168.960 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, 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) : 0.3 Time for us (hamilt) : 0.1 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) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 589.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 142.137 Mflops Seclr4(Backtransform (CPU)) : 0.260 26.569 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1539.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1026.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 313.184 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.083 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1511.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 877.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 339.063 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.448 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.490 555.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 226.748 Mflops Seclr4(Backtransform (CPU)) : 0.530 12.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.1 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 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 339.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 205.622 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for us (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 912.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 435.571 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.821 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1449.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 532.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 259.619 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.2 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)) : 0.240 1066.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 487.710 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.720 487.731 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, 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) : 0.0 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) : 0.1 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 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 287.559 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.524 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 390.953 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 347.513 Mflops Seclr4(Backtransform (CPU)) : 0.220 30.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1708.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 241.377 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.8 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)) : 0.240 1144.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 515.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 427.124 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 280.369 Mflops Seclr4(Backtransform (CPU)) : 0.230 29.759 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 300.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1003.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 197.333 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.887 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, 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) : 0.1 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) : 1.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 288.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 417.016 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 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)) : 0.220 1197.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 585.277 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1386.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 494.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.985 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 385.287 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 553.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 316.485 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.440 604.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 313.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 1.0 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)) : 1.300 275.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 846.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 322.429 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.5 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)) : 0.470 584.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 305.139 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 329.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1026.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 373.290 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 1.7 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)) : 0.450 593.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 352.594 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 1.5 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 731.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 295.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1219.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 503.918 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 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)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 626.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 454.998 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 621.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 307.000 Mflops Seclr4(Backtransform (CPU)) : 0.360 18.721 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 260.635 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 916.716 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 239.502 Mflops Seclr4(Backtransform (CPU)) : 0.260 25.841 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.5 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)) : 0.390 700.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 485.972 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 745.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 187.683 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2331.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1118.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 274.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 695.038 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 1.7 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 541.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 201.743 Mflops Seclr4(Backtransform (CPU)) : 0.190 35.802 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.5 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) : 0.0 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)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 444.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 271.519 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 2.0 Wall Time for VxV (hns) : 0.3 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 610.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 324.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.2 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)) : 0.390 694.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 523.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.1 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)) : 0.200 449.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1347.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 302.057 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 1.6 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) : 0.2 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) : 0.1 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)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1161.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 345.748 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.2 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)) : 0.070 1283.744 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 427.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 254.928 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1301.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 738.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 325.428 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.890 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1154.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 355.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 295.646 Mflops Seclr4(Backtransform (CPU)) : 0.150 45.344 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.1 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 572.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 342.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 1.6 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) : 0.2 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) : 1.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1856.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 795.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 254.288 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.972 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 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) : 0.1 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)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 530.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 253.696 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.4 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) : 1.8 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)) : 0.510 523.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 209.482 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.3 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) : 0.2 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) : 0.0 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)) : 0.070 1254.165 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 572.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 292.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.0 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)) : 0.440 598.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 229.520 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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)) : 0.290 308.432 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 670.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 275.217 Mflops Seclr4(Backtransform (CPU)) : 0.050 135.208 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 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 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 430.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 565.270 Mflops Seclr4(Backtransform (CPU)) : 0.260 25.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.3 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)) : 0.250 1078.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 466.816 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, 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) : 0.2 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) : 0.7 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 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1021.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 306.549 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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)) : 0.070 1325.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.170 128.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 237.987 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.972 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 3.8 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) : 0.3 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) : 0.9 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)) : 0.240 1128.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 494.685 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 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)) : 0.460 575.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 326.678 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.1 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)) : 0.060 1470.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 164.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 345.894 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 2.7 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) : 0.1 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)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1022.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 499.245 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.0 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) : 0.1 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)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 464.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 309.485 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.8 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) : 0.0 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)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 958.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 393.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.2 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) : 0.7 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)) : 1.840 146.514 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 403.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.3 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)) : 0.300 915.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 515.728 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.2 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)) : 0.060 1525.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 722.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 393.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.333 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.1 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)) : 0.300 295.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1208.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 302.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 1.9 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)) : 0.230 1172.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 366.784 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.1 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 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 886.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 485.567 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.2 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)) : 0.270 966.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 457.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.1 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 1449.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1185.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 265.564 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.174 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 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)) : 1.100 319.242 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.9, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.1 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)) : 0.020 4472.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 425.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 340.744 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.1 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 64 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)) : 0.780 467.281 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.961 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.2 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)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 538.480 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 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) : 1.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1511.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 331.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 183.231 Mflops Seclr4(Backtransform (CPU)) : 0.090 75.816 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.1 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)) : 0.620 579.755 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 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)) : 0.050 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1463.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 377.598 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1213.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 390.560 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 1.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1723.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1076.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 506.813 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 1.0 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) : 0.1 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 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1092.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 521.680 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 270.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 312.076 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 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)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 994.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 382.742 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.418 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 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)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.950 141.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 253.696 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 3.5 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) : 0.0 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)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 729.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 439.949 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1805.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1041.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 206.354 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.235 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.7 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 518.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 508.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 193.853 Mflops Seclr4(Backtransform (CPU)) : 0.150 44.651 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1723.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 497.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 287.194 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.792 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.2 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) : 0.5 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)) : 0.610 419.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 266.717 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.414 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.0 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 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1123.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 485.399 Mflops Seclr4(Backtransform (CPU)) : 0.040 164.844 Mflops TIME HAMILT (CPU) = 0.6, 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 961.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 191.303 Mflops Seclr4(Backtransform (CPU)) : 0.210 31.982 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 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)) : 0.020 4577.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1248.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 366.167 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.6 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 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1199.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 565.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2299.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1379.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 540.970 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.272 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 735.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 315.011 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.071 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 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)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 684.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 249.035 Mflops Seclr4(Backtransform (CPU)) : 0.470 14.339 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1534.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 543.577 Mflops Seclr4(Backtransform (CPU)) : 0.230 28.849 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, 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) : 0.1 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) : 0.5 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)) : 0.560 465.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 344.445 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 598.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 285.844 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.473 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.6 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)) : 0.220 1180.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 149.896 Mflops Seclr4(Backtransform (CPU)) : 0.200 34.090 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.8 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) : 0.0 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 65 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)) : 0.990 373.290 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.265 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1864.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1036.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 262.654 Mflops Seclr4(Backtransform (CPU)) : 0.030 231.679 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 985.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 634.240 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.027 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 0.9 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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)) : 0.080 1138.998 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 700.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 192.846 Mflops Seclr4(Backtransform (CPU)) : 0.250 27.378 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.260 347.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 615.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 256.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.352 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.1 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) : 0.4 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) : 0.1 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)) : 0.060 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1161.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 284.896 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1449.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 579.816 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 292.344 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.520 165.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 549.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 200.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for us (hamilt) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 547.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 343.013 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2309.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1026.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 615.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 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) : 0.6 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)) : 0.720 379.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 171.924 Mflops Seclr4(Backtransform (CPU)) : 0.310 22.079 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 766.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 726.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 387.220 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.027 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 796.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 376.167 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.774 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 953.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 531.522 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.105 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.360 755.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 321.059 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.421 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.5 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) : 0.3 Time for us (hamilt) : 0.5 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1202.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 232.113 Mflops Seclr4(Backtransform (CPU)) : 0.040 164.866 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 1442.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1129.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 376.368 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1435.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1076.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 157.367 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.2 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)) : 0.200 1310.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 529.584 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.693 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 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)) : 0.040 2299.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1149.560 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 533.129 Mflops Seclr4(Backtransform (CPU)) : 0.630 10.931 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.1 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 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 613.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 540.970 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 361.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 538.480 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1873.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.900 147.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 279.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.857 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 3.3 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) : 0.0 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)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1161.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 556.437 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.500 529.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 518.842 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 528.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.2 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) : 0.4 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)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 252.009 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 0.8 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)) : 0.510 521.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 325.196 Mflops Seclr4(Backtransform (CPU)) : 0.120 56.849 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.8 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)) : 0.240 1102.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 360.013 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.4 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)) : 0.250 1129.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 392.084 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.269 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 454.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 324.173 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 316.485 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.095 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1797.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 816.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 294.630 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.524 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.5 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)) : 0.480 561.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 506.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.524 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1134.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 451.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.522 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 1.9 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 412.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 207.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 681.799 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 2.4 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 602.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 271.733 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.722 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1319.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 522.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 284.275 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.722 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 2.2 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1490.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 496.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 227.886 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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 66 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)) : 1.230 294.957 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.947 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2236.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 526.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 344.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.221 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1335.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 539.576 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.105 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 0.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 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) : 2.0 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)) : 0.900 287.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 174.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.173 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 2.9 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 0.6 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)) : 0.500 519.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 212.429 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.899 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 569.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 375.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.641 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.280 326.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1307.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 129.388 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 0.7 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 66 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)) : 1.240 289.878 Mflops Seclr4(Backtransform (CPU)) : 0.330 20.866 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.2 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)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 547.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 337.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1323.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 410.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 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)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 490.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 156.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.9 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) : 0.0 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 67 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)) : 1.150 303.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.693 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 566.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 352.230 Mflops Seclr4(Backtransform (CPU)) : 0.210 31.993 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1144.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 300.137 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.333 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.900 143.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 335.923 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.344 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 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 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 615.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 241.652 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.2 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.260 1022.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 499.245 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.0 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)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 323.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.5 Time for overlaps (hamilt) : 0.1 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) : 1.4 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)) : 0.620 422.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 356.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.693 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 574.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 251.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.3 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.1 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)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 454.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 193.485 Mflops Seclr4(Backtransform (CPU)) : 0.040 170.042 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.6 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) : 0.1 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 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1961.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 315.661 Mflops Seclr4(Backtransform (CPU)) : 0.200 33.800 Mflops TIME HAMILT (CPU) = 0.2, 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1490.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 536.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 248.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, 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) : 0.1 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)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1139.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 339.345 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.2 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) : 0.1 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 1442.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 355.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 309.160 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1435.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 923.124 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 478.657 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, 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) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 332.941 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 961.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 290.974 Mflops Seclr4(Backtransform (CPU)) : 0.250 27.272 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1899.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 619.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 313.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.371 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 621.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 124.396 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.1 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)) : 0.070 1307.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 858.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 234.722 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.4 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)) : 0.610 435.816 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 179.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.1 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)) : 0.060 1449.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 343.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 265.564 Mflops Seclr4(Backtransform (CPU)) : 0.250 26.133 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.2 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 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 637.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 267.549 Mflops Seclr4(Backtransform (CPU)) : 0.050 130.636 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 244.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 274.809 Mflops Seclr4(Backtransform (CPU)) : 0.320 20.670 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.220 1191.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 478.802 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.280 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.0 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1873.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 624.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 314.859 Mflops Seclr4(Backtransform (CPU)) : 0.080 85.805 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 349.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 432.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.4 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 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 911.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 343.848 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.890 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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)) : 0.060 1449.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 869.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 334.509 Mflops Seclr4(Backtransform (CPU)) : 0.040 163.328 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1435.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 698.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 261.086 Mflops Seclr4(Backtransform (CPU)) : 0.040 162.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 254.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1298.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 407.363 Mflops Seclr4(Backtransform (CPU)) : 0.090 73.494 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for us (hamilt) : 0.0 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) : 1.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1463.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 774.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 195.092 Mflops Seclr4(Backtransform (CPU)) : 0.190 35.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.1 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)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 554.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 246.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.9 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) : 0.5 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)) : 0.510 535.999 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 262.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.3 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) : 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.580 471.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 194.909 Mflops Seclr4(Backtransform (CPU)) : 0.330 20.741 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.8 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) : 0.0 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)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 566.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 213.410 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.947 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1082.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1038.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 320.610 Mflops Seclr4(Backtransform (CPU)) : 0.140 47.246 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 0.8 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)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 506.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 207.791 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.2 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) : 1.7 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)) : 0.240 1097.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 247.300 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.1 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)) : 0.150 601.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 588.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 319.575 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 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)) : 0.270 1012.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 347.123 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1051.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 150.611 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.270 1026.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 429.718 Mflops Seclr4(Backtransform (CPU)) : 0.040 175.355 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.2 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 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1185.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 552.206 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 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)) : 0.070 1277.791 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1578.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 586.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1260.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1202.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 349.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 2.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1490.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 577.067 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 4598.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1199.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 583.904 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.2 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)) : 0.700 394.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 319.878 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.9 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) : 0.2 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) : 0.1 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)) : 0.060 1532.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 574.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 272.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.4 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) : 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) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1511.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 877.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 219.877 Mflops Seclr4(Backtransform (CPU)) : 0.190 35.913 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 2.2 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) : 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) : 0.2 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)) : 0.820 331.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 251.942 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 562.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 165.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.7 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) : 0.1 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)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.480 178.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 430.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.1 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)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 967.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 350.602 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.7 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)) : 0.800 449.310 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.2 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)) : 0.250 1098.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 196.864 Mflops Seclr4(Backtransform (CPU)) : 0.160 42.910 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.7 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 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 676.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 615.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for us (hamilt) : 0.4 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) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1248.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 444.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 136.002 Mflops Seclr4(Backtransform (CPU)) : 0.090 73.956 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.3 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1107.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 984.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 249.622 Mflops Seclr4(Backtransform (CPU)) : 0.080 83.982 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 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) : 0.2 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) : 0.5 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)) : 0.410 639.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 161.072 Mflops Seclr4(Backtransform (CPU)) : 0.240 27.733 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.1 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 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 604.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 328.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1017.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 416.098 Mflops Seclr4(Backtransform (CPU)) : 0.250 27.462 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 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)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 578.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 318.243 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.448 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 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)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 762.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 494.820 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, 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) : 0.0 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) : 1.6 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)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 381.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, 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) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 588.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 201.607 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 516.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 283.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 1.0 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)) : 0.820 325.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 414.093 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 337.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 268.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 351.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 252.531 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 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 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1068.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 523.706 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.2 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) : 0.0 Time for VxV (hns) : 2.6 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)) : 0.960 279.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 334.375 Mflops Seclr4(Backtransform (CPU)) : 0.100 67.604 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.7, HORB = 0.0, DIAG = 2.1 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) : 0.9 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)) : 0.510 518.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 294.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.821 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, 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) : 0.0 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) : 1.1 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)) : 0.280 945.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 289.190 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 1.5 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)) : 0.290 903.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 416.102 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.867 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1772.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1155.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 472.618 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1511.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 446.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 294.957 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.949 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, 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) : 0.2 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) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1490.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 526.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 216.837 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.030 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 929.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 499.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 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)) : 1.130 315.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.193 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 524.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 499.322 Mflops Seclr4(Backtransform (CPU)) : 0.520 12.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.6 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)) : 2.270 112.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 222.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 3.9 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) : 0.1 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) : 0.1 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)) : 0.670 511.959 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.102 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 528.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 355.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 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)) : 0.050 1830.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1144.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 342.212 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.562 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1518.664 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1138.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 552.241 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for us (hamilt) : 0.0 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) : 1.3 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)) : 1.540 174.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 447.227 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.4 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) : 0.2 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) : 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)) : 0.390 672.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 554.802 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.867 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.3 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)) : 0.350 731.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 578.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.414 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.0 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) : 0.1 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)) : 0.040 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1113.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 264.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 2.6 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)) : 0.440 598.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 247.300 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.8, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1082.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 154.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.7 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) : 0.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2320.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 441.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 267.094 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.972 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.1 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) : 0.1 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)) : 0.060 1546.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 818.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 203.989 Mflops Seclr4(Backtransform (CPU)) : 0.030 234.525 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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 4534.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 335.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 471.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.421 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1092.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 275.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.280 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 561.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 158.817 Mflops Seclr4(Backtransform (CPU)) : 0.110 59.943 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.8 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)) : 0.250 1024.191 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 341.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.414 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.3 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) : 0.0 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)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 931.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 370.095 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.865 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 1.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1076.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 164.896 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2320.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 545.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 431.698 Mflops Seclr4(Backtransform (CPU)) : 0.240 29.316 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 0.5 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) : 0.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1554.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 444.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 216.842 Mflops Seclr4(Backtransform (CPU)) : 0.240 28.960 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 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)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 563.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 347.037 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.091 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 534.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 265.761 Mflops Seclr4(Backtransform (CPU)) : 0.280 24.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.6 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)) : 0.440 598.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 344.281 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.5 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)) : 0.530 485.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 303.551 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 535.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 323.597 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.473 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 1.0 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1449.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.350 111.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 463.853 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.1 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1429.219 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 952.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 248.560 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3122.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1080.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 513.263 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.389 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 386.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1160.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 320.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 351.787 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 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) : 1.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1882.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 504.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 330.176 Mflops Seclr4(Backtransform (CPU)) : 0.040 172.134 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.0, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.5 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)) : 0.500 531.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 276.925 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.397 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 1.1 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)) : 0.560 483.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 188.083 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.235 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 1.8 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)) : 0.240 1118.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 322.326 Mflops Seclr4(Backtransform (CPU)) : 0.160 42.253 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.9 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) : 0.0 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)) : 0.500 519.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 235.550 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.3 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) : 0.0 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)) : 0.260 994.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 492.333 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 738.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 133.063 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.554 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.0 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) : 0.3 Time for phase (hamilt) : 0.0 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) : 0.1 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)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 539.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 251.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.1 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 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 967.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 364.768 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.235 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 1.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1797.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 456.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 146.714 Mflops Seclr4(Backtransform (CPU)) : 0.040 172.143 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 66 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)) : 1.470 235.550 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 603.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 225.454 Mflops Seclr4(Backtransform (CPU)) : 0.040 167.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.0 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)) : 0.410 663.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 226.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.846 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.1 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) : 0.0 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)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 569.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 371.918 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.1 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 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 912.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 470.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1155.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 337.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.095 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 662.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 325.126 Mflops Seclr4(Backtransform (CPU)) : 0.120 55.793 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1134.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 570.311 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.979 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 1.2 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)) : 0.220 1254.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 274.522 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.041 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.4 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)) : 0.380 702.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 315.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.2 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)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1242.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 228.875 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.865 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 575.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 132.139 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.520 501.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 151.917 Mflops Seclr4(Backtransform (CPU)) : 0.120 56.144 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1301.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 781.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 347.123 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 710.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 107.743 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.722 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.9 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) : 0.1 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) : 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.240 1082.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 427.480 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 731.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 494.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.985 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.2 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)) : 0.540 478.657 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 348.114 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.173 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 66 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)) : 0.790 436.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.2 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) : 1.7 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1108.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 648.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 0.9 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1160.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 482.156 Mflops Seclr4(Backtransform (CPU)) : 0.030 234.525 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1298.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 384.732 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.7 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 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 549.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 273.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.173 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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 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)) : 0.720 485.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.080 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.4 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) : 0.1 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)) : 0.050 1882.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 941.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 396.211 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.099 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1188.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 353.863 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.151 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.2 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) : 0.0 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)) : 0.030 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 610.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 318.406 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.375 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1003.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 414.154 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.577 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.0, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1092.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 349.525 Mflops Seclr4(Backtransform (CPU)) : 0.140 48.274 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 585.440 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1040.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 394.402 Mflops Seclr4(Backtransform (CPU)) : 0.160 43.573 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.5 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.6 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 282.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 212.389 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 403.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 273.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 604.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 421.980 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.7 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)) : 0.270 1017.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 140.294 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.9 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) : 0.1 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 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1254.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 510.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.9 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)) : 0.230 1199.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 540.970 Mflops Seclr4(Backtransform (CPU)) : 0.010 699.272 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 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)) : 0.450 613.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 257.244 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.091 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.4 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) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1772.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.790 148.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 167.200 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.438 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 4.0 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) : 0.8 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1354.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 361.120 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.5 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) : 0.1 66 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)) : 0.990 371.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 602.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 267.795 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for us (hamilt) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1061.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 270.485 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.091 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1271.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 539.576 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 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)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 604.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 310.933 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 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)) : 0.580 473.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 196.864 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 1.7 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)) : 0.420 653.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 219.261 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.250 1093.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 499.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.491 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, 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) : 0.1 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)) : 0.060 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1214.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 282.635 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 0.8 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)) : 2.620 134.033 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.1 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 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 514.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 320.665 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.867 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 906.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 259.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 535.999 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 325.428 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.226 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1102.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 191.746 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 337.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 431.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 218.116 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.5 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)) : 0.440 592.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 307.867 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.174 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.500 526.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 136.111 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.2 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)) : 0.440 615.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 410.364 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.048 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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)) : 0.060 1532.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 951.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 272.488 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1128.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 483.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 311.310 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.530 172.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 269.322 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.9 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) : 0.0 Time for us (hamilt) : 0.5 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) : 0.8 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)) : 0.470 560.372 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 474.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, 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) : 0.1 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) : 0.4 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)) : 0.500 519.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 286.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1107.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 681.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.150 112.528 Mflops Seclr4(Backtransform (CPU)) : 0.260 25.841 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.9 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.280 967.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 501.556 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.258 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 838.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 303.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, 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) : 0.0 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) : 0.7 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 565.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 152.130 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 337.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 711.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 250.833 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.137 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.5 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)) : 0.530 494.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 296.208 Mflops Seclr4(Backtransform (CPU)) : 0.130 51.200 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 948.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 449.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 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)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 529.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1197.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 413.137 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.410 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1098.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 369.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.4 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)) : 0.570 472.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 254.928 Mflops Seclr4(Backtransform (CPU)) : 0.140 48.438 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1772.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 565.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 139.553 Mflops Seclr4(Backtransform (CPU)) : 0.170 38.913 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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)) : 0.080 1097.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 877.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 194.015 Mflops Seclr4(Backtransform (CPU)) : 0.240 27.820 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.0 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)) : 0.080 1076.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 994.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 294.558 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.792 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1409.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 576.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 109.091 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.560 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.6 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) : 0.1 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)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1092.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 273.067 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 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)) : 0.230 1205.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 406.107 Mflops Seclr4(Backtransform (CPU)) : 0.170 41.260 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3037.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 569.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 233.641 Mflops Seclr4(Backtransform (CPU)) : 0.010 694.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.4 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) : 0.9 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 287.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1068.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 190.438 Mflops Seclr4(Backtransform (CPU)) : 0.180 38.017 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.9 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)) : 0.340 763.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 237.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 522.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 371.084 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 2.4 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)) : 0.270 948.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 198.487 Mflops Seclr4(Backtransform (CPU)) : 0.070 93.606 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1715.063 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1071.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 376.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 320.739 Mflops Seclr4(Backtransform (CPU)) : 0.190 35.793 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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)) : 0.060 1589.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 608.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 163.072 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.853 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.9 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) : 0.3 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) : 0.7 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) : 0.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 686.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 210.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.8 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1805.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1083.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 429.905 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.235 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.1 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)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1630.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 331.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.730 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 1.9 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)) : 0.250 1024.191 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 245.609 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for phase (hamilt) : 0.0 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 656.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 512.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 316.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.7 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 410.278 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 538.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 273.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.519 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.5 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)) : 0.480 546.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 165.652 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.280 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.4 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)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 410.247 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.690 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 794.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 332.881 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.2 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) : 0.1 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 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 561.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 331.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 569.878 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 554.802 Mflops Seclr4(Backtransform (CPU)) : 0.240 27.307 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.2 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) : 0.8 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)) : 0.270 975.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 305.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.977 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1449.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 521.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 246.730 Mflops Seclr4(Backtransform (CPU)) : 0.080 84.216 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 0.1 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)) : 0.320 823.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 494.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.985 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 976.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 308.881 Mflops Seclr4(Backtransform (CPU)) : 0.150 47.034 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for us (hamilt) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 830.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 285.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.397 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.7 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 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)) : 1.020 336.287 Mflops Seclr4(Backtransform (CPU)) : 0.040 166.855 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2309.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 955.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 329.962 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.807 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 67 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)) : 3.060 118.013 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.585 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for us (hamilt) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1048.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 388.361 Mflops Seclr4(Backtransform (CPU)) : 0.040 168.960 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1332.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 964.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 392.598 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.2 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)) : 0.340 818.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 447.301 Mflops Seclr4(Backtransform (CPU)) : 0.020 351.787 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.2 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)) : 0.460 599.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 422.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 1.2 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)) : 0.280 985.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 391.340 Mflops Seclr4(Backtransform (CPU)) : 0.240 29.136 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.1 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 559.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 380.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1546.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 994.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 378.837 Mflops Seclr4(Backtransform (CPU)) : 0.020 351.787 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.7 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 4619.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 839.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 492.743 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, 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) : 0.1 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) : 1.5 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)) : 0.340 815.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 339.043 Mflops Seclr4(Backtransform (CPU)) : 0.080 87.678 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 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 66 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)) : 1.410 254.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.286 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 836.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 280.809 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 2.9 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)) : 0.270 1036.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 264.517 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.4 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)) : 0.250 1129.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 294.063 Mflops Seclr4(Backtransform (CPU)) : 0.250 28.402 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.500 546.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 289.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 694.982 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 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)) : 0.460 586.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 186.243 Mflops Seclr4(Backtransform (CPU)) : 0.090 75.349 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.5 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) : 0.0 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)) : 0.060 1518.664 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 700.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 176.932 Mflops Seclr4(Backtransform (CPU)) : 0.040 171.113 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.5 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) : 0.0 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)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 894.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 248.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.807 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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)) : 0.290 307.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1068.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 204.667 Mflops Seclr4(Backtransform (CPU)) : 0.260 25.921 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.5 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) : 0.2 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) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1260.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1017.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 405.531 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.300 894.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 420.919 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1511.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 906.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 339.063 Mflops Seclr4(Backtransform (CPU)) : 0.050 136.469 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1856.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 928.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 515.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.972 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.310 869.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 366.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 588.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 379.368 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 921.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 400.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 778.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 470.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 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)) : 0.030 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 523.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 167.188 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.172 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1155.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 460.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.2 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) : 0.1 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)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 553.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 310.933 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.506 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.3 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) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.210 1236.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 516.804 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.482 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for us (hamilt) : 0.0 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 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1254.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 494.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.250 1083.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 197.333 Mflops Seclr4(Backtransform (CPU)) : 0.210 31.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2215.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 506.377 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 0.4, 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) : 0.0 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 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1097.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 524.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.137 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 542.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 316.485 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1456.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 771.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 320.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 887.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 317.604 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.102 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.230 1150.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 425.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.883 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.9 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)) : 0.260 1022.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.260 108.731 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.506 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 624.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 311.114 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 830.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 337.584 Mflops Seclr4(Backtransform (CPU)) : 0.040 165.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 869.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 476.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.810 142.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 215.731 Mflops Seclr4(Backtransform (CPU)) : 0.290 22.666 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 3.7 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) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1043.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 354.989 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.522 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.4 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)) : 0.470 568.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 267.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 455.604 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 264.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.3 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)) : 0.500 562.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 299.745 Mflops Seclr4(Backtransform (CPU)) : 0.020 353.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.6 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)) : 0.460 583.339 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 328.240 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1058.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 223.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.821 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 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) : 0.2 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) : 0.7 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) : 0.8 Wall Time for VxV (hns) : 0.1 65 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)) : 2.780 123.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.102 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.0 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) : 0.0 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)) : 0.060 1442.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1236.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 422.267 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 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 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1169.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 463.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1180.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 461.678 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.28571 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 423.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 405.451 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.5 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)) : 0.140 1872.457 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 273.067 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.040 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 332.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 339.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.502 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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)) : 0.060 1561.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1277.324 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 435.677 Mflops Seclr4(Backtransform (CPU)) : 0.030 235.964 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4555.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 448.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 262.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 235.171 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.1 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) : 0.1 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)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 919.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 404.241 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.091 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 1.6 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)) : 0.260 1066.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 327.042 Mflops Seclr4(Backtransform (CPU)) : 0.030 237.350 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3065.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 587.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 484.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.5 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)) : 0.460 608.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 274.241 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 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 3136.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 542.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 308.525 Mflops Seclr4(Backtransform (CPU)) : 0.320 22.525 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for us (hamilt) : 0.0 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) : 0.8 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)) : 0.280 980.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 523.095 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.375 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.0 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) : 0.0 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 66 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)) : 1.150 322.835 Mflops Seclr4(Backtransform (CPU)) : 0.030 234.525 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 0.0 Time for VxV (hns) : 0.6 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)) : 0.260 1075.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 484.374 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.2 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)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 561.638 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, 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) : 0.0 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 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 885.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 538.480 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.281 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.8 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)) : 0.650 568.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3136.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 392.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 274.745 Mflops Seclr4(Backtransform (CPU)) : 0.020 355.027 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.3 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) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1283.744 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 770.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 268.245 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.524 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.050 1822.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 621.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 159.161 Mflops Seclr4(Backtransform (CPU)) : 0.040 171.113 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.8 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) : 0.0 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)) : 0.020 4514.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1003.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 401.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 229.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 294.287 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 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 2225.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 534.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 339.162 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.4 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) : 0.8 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) : 1.8 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)) : 0.270 975.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 394.569 Mflops Seclr4(Backtransform (CPU)) : 0.040 166.920 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, 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) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 356.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 508.743 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.460 588.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 308.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1083.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 508.620 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 308.432 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1073.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 431.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1048.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 336.082 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.2 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)) : 0.220 1202.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 504.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1463.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 849.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 124.970 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.561 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.2 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) : 0.1 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)) : 0.050 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1032.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 308.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.820 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1483.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 460.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 228.282 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.973 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1107.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 577.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 123.506 Mflops Seclr4(Backtransform (CPU)) : 0.240 27.563 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.7 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1033.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 370.573 Mflops Seclr4(Backtransform (CPU)) : 0.060 108.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 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)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1076.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 415.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 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)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1112.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 423.952 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.6 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)) : 0.490 529.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 164.885 Mflops Seclr4(Backtransform (CPU)) : 0.290 22.458 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 541.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 208.590 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1764.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 882.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 191.746 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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)) : 0.260 332.941 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 865.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 202.491 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 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)) : 0.050 1715.063 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.920 133.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 210.437 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 3.6 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) : 0.3 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) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1476.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 830.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 256.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.0 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)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 427.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 310.616 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.2 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) : 0.7 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 186.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 329.820 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.844 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2236.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1073.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 161.163 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.421 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 2.5 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) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 784.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 437.675 Mflops Seclr4(Backtransform (CPU)) : 0.020 360.406 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2236.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.040 131.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 350.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 696.842 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.0 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 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 889.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 337.486 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.091 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3093.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1031.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 390.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 357.118 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.2 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)) : 0.480 580.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 304.312 Mflops Seclr4(Backtransform (CPU)) : 0.010 703.575 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.430 641.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 371.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.636 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1864.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1216.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 310.807 Mflops Seclr4(Backtransform (CPU)) : 0.030 238.808 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.3 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 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)) : 0.180 508.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 624.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 321.199 Mflops Seclr4(Backtransform (CPU)) : 0.040 171.641 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 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)) : 0.050 1864.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 635.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 158.037 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.866 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1856.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 464.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 259.622 Mflops Seclr4(Backtransform (CPU)) : 0.030 234.525 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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)) : 0.440 615.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 157.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.8 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) : 0.0 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 3051.389 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 653.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 494.820 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2267.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1183.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 312.756 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.448 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 447.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 246.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.807 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.1 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)) : 0.850 309.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 316.366 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.985 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.3 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)) : 0.320 850.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 348.843 Mflops Seclr4(Backtransform (CPU)) : 0.480 14.215 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1128.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 211.181 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.1 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)) : 0.220 1254.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 525.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.559 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.6 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)) : 0.200 1323.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 452.324 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.255 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.2 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)) : 0.240 1107.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 365.426 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.952 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 3.5 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)) : 0.260 1032.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 388.893 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.347 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1128.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1041.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 501.556 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.747 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1490.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 609.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 216.837 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.020 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.4 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)) : 0.490 545.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 291.902 Mflops Seclr4(Backtransform (CPU)) : 0.150 44.930 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 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 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 927.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 281.511 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.2 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)) : 0.030 2953.863 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 949.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 358.044 Mflops Seclr4(Backtransform (CPU)) : 0.110 61.078 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.240 1123.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 513.497 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.2 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)) : 1.840 143.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 193.853 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1092.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 936.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 349.525 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.693 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 993.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 340.744 Mflops Seclr4(Backtransform (CPU)) : 0.040 174.210 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1325.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 488.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 254.288 Mflops Seclr4(Backtransform (CPU)) : 0.720 9.920 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1504.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 712.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 263.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 701.170 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 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)) : 0.440 638.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 292.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 353.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.470 587.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 347.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 709.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.4 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)) : 0.460 602.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 269.750 Mflops Seclr4(Backtransform (CPU)) : 0.500 14.028 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.1 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)) : 0.060 1568.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 470.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 283.008 Mflops Seclr4(Backtransform (CPU)) : 0.030 240.271 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.420 666.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 362.105 Mflops Seclr4(Backtransform (CPU)) : 0.030 238.808 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 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)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 791.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 298.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.1 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)) : 0.030 3108.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 650.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.260 114.407 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.519 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.1 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 2363.278 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1050.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 510.979 Mflops Seclr4(Backtransform (CPU)) : 0.030 237.407 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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)) : 0.210 1271.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 450.785 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.649 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1847.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1154.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 313.184 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.397 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 985.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 391.340 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.338 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.8 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)) : 0.250 1108.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 406.107 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.711 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1027.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 320.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.157 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1797.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 561.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 352.400 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.524 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.040 2288.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 885.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 538.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.375 Mflops TIME HAMILT (CPU) = 0.3, 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) : 0.0 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)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 154.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 362.797 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.421 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.8 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1813.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 544.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 310.083 Mflops Seclr4(Backtransform (CPU)) : 0.030 234.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 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 3023.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1133.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 417.008 Mflops Seclr4(Backtransform (CPU)) : 0.030 234.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1890.623 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 945.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 415.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 241.004 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2309.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1066.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 415.233 Mflops Seclr4(Backtransform (CPU)) : 0.030 237.350 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1864.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1075.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 518.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 358.212 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 595.162 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 419.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 716.424 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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 3079.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 923.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 233.897 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.265 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.320 290.047 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 632.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 447.301 Mflops Seclr4(Backtransform (CPU)) : 0.250 28.569 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3223.528 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 322.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 290.845 Mflops Seclr4(Backtransform (CPU)) : 0.040 183.515 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.8 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)) : 0.290 946.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 305.139 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.854 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.1 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)) : 0.070 1344.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1008.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 135.885 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.648 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3136.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1176.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 388.042 Mflops Seclr4(Backtransform (CPU)) : 0.020 355.027 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 741.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 374.863 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.341 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 282.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 537.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 204.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 358.212 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.7 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)) : 0.290 973.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 418.223 Mflops Seclr4(Backtransform (CPU)) : 0.030 240.271 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1839.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1061.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 408.733 Mflops Seclr4(Backtransform (CPU)) : 0.020 354.933 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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)) : 0.050 1951.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 887.136 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 368.245 Mflops Seclr4(Backtransform (CPU)) : 0.030 246.167 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1864.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1271.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 351.857 Mflops Seclr4(Backtransform (CPU)) : 0.030 238.808 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1539.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.690 164.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 196.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 712.049 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 3.7 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) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2352.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1411.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 588.126 Mflops Seclr4(Backtransform (CPU)) : 0.010 720.813 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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: 1.6 (INIT = 0.1 + K-POINTS = 1.6) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.1 + K-POINTS = 0.3) Maximum WALL clock time: 423.809185028076 Maximum CPU time: 2196.18000000000