Ca122 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 0.13667 0.04511 0.13667 0.00000 0.04511 0.13667 0.13667 0.00000 -3.65851 3.65851 3.65851 3.65851 -3.65851 3.65851 11.08325 11.08325 -11.08325 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.477683E+00 0.132431E+00 0.123206E+00 0.332339E+00 0.211911E-01 3 3 3 1 0.570652E+00 0.107805E+00 -0.907584E-01 -0.323942E+00 0.145032E-01 2 2 2 2 0.163533E+00 -0.136644E+00 -0.632362E+00 -0.542318E+00 0.835598E+00 0 0 0 3 0.750361E+00 0.758530E+00 -0.597686E-01 -0.293730E+00 0.446166E-02 0 0 0 4 0.860505E+00 0.128957E+01 -0.406607E-01 -0.264378E+00 0.164167E-02 0 0 0 5 0.949654E+00 0.185516E+01 -0.309503E-01 -0.244802E+00 0.812426E-03 0 0 0 6 0.102828E+01 0.246288E+01 -0.248186E-01 -0.229684E+00 0.459840E-03 0 0 0 7 0.109998E+01 0.311278E+01 -0.205609E-01 -0.217321E+00 0.282892E-03 0 0 0 8 0.116656E+01 0.380343E+01 -0.174317E-01 -0.206882E+00 0.184603E-03 0 0 0 9 0.122910E+01 0.453317E+01 -0.150403E-01 -0.197877E+00 0.125981E-03 0 0 0 10 0.128832E+01 0.530034E+01 -0.131586E-01 -0.189988E+00 0.890888E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.422960E-01 0.747162E-01 0.723106E-01 -0.508399E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87087 3.37645 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79723 5.01267 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07353 0.00000 0.99199 LO COEFFICIENT: l,A,B,C 2 0.97318 0.25167 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)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 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 -0.533591E+00 0.154934E+00 0.147585E+00 0.390325E+00 0.211512E-01 3 3 3 1 0.551684E+00 -0.211848E+00 -0.131931E+00 -0.368335E+00 0.166325E-01 2 2 2 2 0.714943E-01 -0.110132E+00 -0.113738E+01 -0.148206E+01 0.148903E+01 0 0 0 3 0.893508E+00 0.942688E+00 -0.610664E-01 -0.323119E+00 0.319548E-02 0 0 0 4 0.104216E+01 0.172176E+01 -0.397828E-01 -0.287510E+00 0.106038E-02 0 0 0 5 0.115751E+01 0.253756E+01 -0.297785E-01 -0.264960E+00 0.504141E-03 0 0 0 6 0.125749E+01 0.340820E+01 -0.236623E-01 -0.247926E+00 0.279118E-03 0 0 0 7 0.134781E+01 0.433582E+01 -0.194927E-01 -0.234176E+00 0.169350E-03 0 0 0 8 0.143119E+01 0.531939E+01 -0.164639E-01 -0.222663E+00 0.109482E-03 0 0 0 9 0.150920E+01 0.635706E+01 -0.141677E-01 -0.212791E+00 0.742229E-04 0 0 0 10 0.158287E+01 0.744681E+01 -0.123713E-01 -0.204180E+00 0.522341E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.345991E+00 0.577325E+00 0.982885E+00 0.267736E-01 0 3 0 2 -0.741607E+00 -0.440829E+00 0.206866E+00 0.118093E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88510 3.20006 0.00000 LO COEFFICIENT: l,A,B,C 0 1.69814 0.00000 -2.61889 LO COEFFICIENT: l,A,B,C 1 0.88017 3.68052 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99707 0.06267 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97628 0.00000 0.09412 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)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.539372E+00 -0.166292E+00 0.576982E-01 0.314429E+00 0.293978E-01 3 3 3 1 -0.126960E+00 0.151178E+00 0.543544E+00 0.613081E+00 0.579886E+00 1 1 1 2 0.404668E+00 0.571293E-01 -0.255905E+00 -0.431532E+00 0.154223E+00 0 0 0 3 0.693497E+00 0.672556E+00 -0.641330E-01 -0.292911E+00 0.600433E-02 0 0 0 4 0.801513E+00 0.115888E+01 -0.425493E-01 -0.261139E+00 0.209212E-02 0 0 0 5 0.886809E+00 0.167046E+01 -0.320456E-01 -0.240777E+00 0.100831E-02 0 0 0 6 0.961227E+00 0.221724E+01 -0.255602E-01 -0.225400E+00 0.562740E-03 0 0 0 7 0.102872E+01 0.280037E+01 -0.211125E-01 -0.212987E+00 0.343367E-03 0 0 0 8 0.109121E+01 0.341913E+01 -0.178678E-01 -0.202590E+00 0.222927E-03 0 0 0 9 0.114980E+01 0.407230E+01 -0.153997E-01 -0.193669E+00 0.151633E-03 0 0 0 10 0.120522E+01 0.475856E+01 -0.134638E-01 -0.185881E+00 0.106992E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.877636E-01 -0.116837E+00 0.173093E+00 -0.138341E+00 0 2 0 1 0.458724E+00 0.408540E+00 0.535343E+00 0.639744E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.52933 4.94825 0.00000 LO COEFFICIENT: l,A,B,C 0 0.15637 0.00000 0.96100 LO COEFFICIENT: l,A,B,C 1 0.98455 0.22997 0.00000 LO COEFFICIENT: l,A,B,C 1 0.85345 0.00000 0.23621 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 2.0800000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0963710 0.0635247 0.1102993 ONE/UNIT CELL VOLUME= 0.168524958E-02 LATTICE CONSTANTS ARE: 7.31702 7.31702 22.16650 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.03248 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01732 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01732 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01445 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.01445 3. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01445 4. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.01445 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.01445 6. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01445 7. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.01445 8. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01445 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00274 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00274 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.01373 2. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.01373 3. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.01373 4. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.01373 5. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.01373 6. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.01373 7. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.01373 8. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.01373 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00797 2. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00797 3. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00797 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00797 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.00633 2. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.00633 3. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.00633 4. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.00633 5. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.00633 6. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.00633 7. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.00633 8. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.00633 K= 0 -1 -5 IND= 8 1. WAVE= 0 -1 -5 TAUP= 1.00000 WARPING= 0.00397 2. WAVE= 0 1 -5 TAUP= 1.00000 WARPING= 0.00397 3. WAVE= -1 0 -5 TAUP= 1.00000 WARPING= 0.00397 4. WAVE= 1 0 -5 TAUP= 1.00000 WARPING= 0.00397 5. WAVE= 0 -1 5 TAUP= 1.00000 WARPING= 0.00397 6. WAVE= 0 1 5 TAUP= 1.00000 WARPING= 0.00397 7. WAVE= -1 0 5 TAUP= 1.00000 WARPING= 0.00397 8. WAVE= 1 0 5 TAUP= 1.00000 WARPING= 0.00397 K= 1 -1 -4 IND= 8 Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.540 173.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1479.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 402.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 707.891 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 655 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4252052 -3.4252052 -3.4187133 -3.4187133 -3.4186288 -3.4171913 -2.4782160 -2.0547673 -2.0547673 -2.0546472 -2.0546472 -2.0545900 -2.0537244 -2.0533065 -2.0532691 -2.0524634 -2.0522037 -1.0825212 -1.0825212 -1.0812910 -0.3961945 -0.2535266 0.0990842 0.2382843 0.2510135 0.2510135 0.3006668 0.3413126 0.3413126 0.4098405 0.4167655 0.4628034 0.4818052 0.4818052 0.5102711 0.6163645 0.6658002 0.6658002 0.7163362 0.7707398 0.8424683 0.8547641 0.8591228 0.8877708 0.8877708 0.9090669 1.1133460 1.1964664 1.1964664 1.2130260 1.2539163 1.2539163 1.4579203 1.4732451 1.4738741 1.4738741 1.4876806 1.5587141 1.6444202 1.6869537 1.8240711 1.8338585 1.8985405 1.8985405 1.9211233 1.9211233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 645 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 645 128 allocate hpanel 0.6 MB dimensions 645 128 allocate spanelus 0.6 MB dimensions 645 128 allocate slen 0.6 MB dimensions 645 128 allocate x2 0.6 MB dimensions 645 128 allocate legendre 8.2 MB dimensions 645 13 128 allocate al,bl (row) 0.2 MB dimensions 645 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 645 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1277.791 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1578.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 273.116 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.04762 0.04762 0.00000 2 MATRIX SIZE 645 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4252222 -3.4250435 -3.4188739 -3.4186987 -3.4186116 -3.4172060 -2.4781967 -2.0547518 -2.0547470 -2.0546498 -2.0546190 -2.0545405 -2.0537305 -2.0532815 -2.0532048 -2.0523440 -2.0522588 -1.0827052 -1.0826560 -1.0812371 -0.3938095 -0.2532559 0.1019255 0.2398744 0.2463663 0.2516074 0.3024591 0.3344552 0.3408800 0.4100484 0.4166697 0.4610457 0.4737208 0.4781006 0.5163941 0.5997272 0.6435249 0.6851913 0.7376933 0.7662146 0.8473228 0.8479468 0.8626226 0.8861252 0.9089904 0.9218289 1.1132825 1.1770995 1.1885926 1.1968630 1.2438983 1.2537105 1.4620843 1.4730072 1.4754169 1.4775628 1.5126246 1.5913584 1.6539657 1.6840241 1.7767630 1.8446976 1.8649583 1.9147704 1.9231891 1.9773127 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1230.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1520.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 374.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.09524 0.09524 0.00000 3 MATRIX SIZE 637 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4252739 -3.4245791 -3.4193416 -3.4186585 -3.4185608 -3.4172499 -2.4781406 -2.0547357 -2.0547252 -2.0546417 -2.0546014 -2.0544983 -2.0536871 -2.0532578 -2.0531924 -2.0523568 -2.0522606 -1.0832281 -1.0830518 -1.0810827 -0.3868145 -0.2524365 0.1101263 0.2339807 0.2445928 0.2533103 0.3071208 0.3153543 0.3394330 0.4103083 0.4162702 0.4560537 0.4594478 0.4679941 0.5253097 0.5733765 0.6111598 0.7190664 0.7534778 0.7628393 0.8447849 0.8568148 0.8831862 0.8841472 0.9468726 0.9563181 1.1145161 1.1315534 1.1407904 1.1984190 1.2168901 1.2510529 1.4604351 1.4673563 1.4871965 1.5037271 1.5806987 1.6432913 1.6814026 1.6839560 1.7160350 1.7823472 1.9008348 1.9291623 1.9554672 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1097.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1549.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 283.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.410 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.14286 0.14286 0.00000 4 MATRIX SIZE 641 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4253566 -3.4238527 -3.4200753 -3.4185973 -3.4184844 -3.4173190 -2.4780531 -2.0547668 -2.0547349 -2.0546613 -2.0545816 -2.0544801 -2.0537008 -2.0532972 -2.0531738 -2.0523661 -2.0523031 -1.0840095 -1.0836743 -1.0808471 -0.3756870 -0.2510444 0.1225424 0.2173192 0.2523818 0.2559229 0.2879237 0.3135726 0.3367224 0.4095370 0.4146395 0.4460677 0.4486498 0.4537953 0.5316098 0.5485978 0.5839301 0.7372725 0.7542070 0.7747941 0.8425601 0.8632073 0.8795605 0.9251942 0.9865759 1.0077596 1.0650384 1.1211869 1.1214513 1.1921231 1.2023778 1.2411826 1.4376615 1.4443491 1.5017377 1.5712968 1.6580248 1.6739772 1.6873551 1.7014211 1.7072562 1.7232619 1.9405928 1.9908574 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1283.744 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1585.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 390.705 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.19048 0.00000 5 MATRIX SIZE 646 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4254619 -3.4229296 -3.4210151 -3.4185179 -3.4183880 -3.4174067 -2.4779422 -2.0548664 -2.0547497 -2.0546843 -2.0545671 -2.0544804 -2.0536992 -2.0532692 -2.0531588 -2.0523741 -2.0523494 -1.0849394 -1.0844649 -1.0805554 -0.3612320 -0.2490770 0.1362959 0.2013390 0.2567178 0.2591393 0.2630875 0.3209746 0.3326007 0.4062423 0.4090357 0.4372589 0.4379573 0.4401264 0.5266865 0.5352264 0.5646037 0.7193332 0.7781121 0.7866938 0.8292245 0.8701270 0.8753705 0.9347926 1.0236587 1.0431653 1.0702213 1.1376011 1.1388055 1.1753244 1.2112592 1.2208248 1.3971874 1.4047933 1.5247101 1.6312938 1.6595071 1.6637134 1.7001604 1.7407228 1.7677150 1.7734514 1.9611011 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1283.744 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1585.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 280.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.853 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.23810 0.23810 0.00000 6 MATRIX SIZE 646 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4255799 -3.4220742 -3.4218940 -3.4184287 -3.4182797 -3.4175063 -2.4778178 -2.0549095 -2.0547890 -2.0547208 -2.0545601 -2.0544766 -2.0536921 -2.0532204 -2.0531070 -2.0523839 -2.0523749 -1.0858985 -1.0853548 -1.0802370 -0.3445806 -0.2465915 0.1439644 0.1949249 0.2254355 0.2625623 0.2762687 0.3274871 0.3284365 0.3981950 0.3993421 0.4225082 0.4319266 0.4345160 0.5074582 0.5369636 0.5535087 0.6939232 0.7777620 0.8133267 0.8146295 0.8694489 0.8708770 0.8921496 1.0599079 1.0944395 1.1326404 1.1617484 1.1655778 1.1859638 1.1960761 1.2327519 1.3402256 1.3597982 1.5599837 1.5941726 1.6785967 1.7103010 1.7490143 1.7977962 1.8222947 1.8636625 1.9400708 1.9968985 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1213.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1592.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 361.475 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.081 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.28571 0.00000 7 MATRIX SIZE 634 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4257010 -3.4231599 -3.4208383 -3.4183361 -3.4181681 -3.4176052 -2.4776912 -2.0549277 -2.0547865 -2.0547300 -2.0545048 -2.0544049 -2.0535771 -2.0531109 -2.0530137 -2.0523863 -2.0523789 -1.0867867 -1.0862646 -1.0799213 -0.3271680 -0.2437389 0.1396465 0.1966390 0.2045955 0.2657978 0.2902633 0.3232425 0.3347906 0.3853576 0.3891790 0.4090504 0.4253756 0.4350435 0.4904464 0.5375880 0.5483899 0.6555769 0.7762027 0.8108235 0.8253868 0.8381908 0.8664537 0.8931407 1.0878870 1.1382675 1.1442748 1.1719879 1.1738224 1.2208746 1.2489175 1.2849924 1.2856814 1.3278541 1.5712550 1.6078728 1.7078183 1.7208867 1.8419966 1.8592004 1.8673653 1.8690150 1.9575856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1190.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 252.573 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.33333 0.00000 8 MATRIX SIZE 630 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4258135 -3.4241772 -3.4198558 -3.4182502 -3.4180639 -3.4177011 -2.4775737 -2.0549599 -2.0547916 -2.0547419 -2.0545024 -2.0543978 -2.0535721 -2.0530595 -2.0529730 -2.0523905 -2.0523787 -1.0875331 -1.0871133 -1.0796382 -0.3106411 -0.2407802 0.1320429 0.1720287 0.2212236 0.2684852 0.2986132 0.3263755 0.3388008 0.3732079 0.3773078 0.3992773 0.4213996 0.4366147 0.4752513 0.5376178 0.5448308 0.6088780 0.7739161 0.7919075 0.8241108 0.8591773 0.8624479 0.9021853 1.0886044 1.1054315 1.1149712 1.1892914 1.1927301 1.2774360 1.2889822 1.3210359 1.3303398 1.3659897 1.5587416 1.6670985 1.7334053 1.7450781 1.8028093 1.8779025 1.9072786 1.9096233 1.9449348 1.9607932 1.9928581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1168.164 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 359.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.38095 0.38095 0.00000 9 MATRIX SIZE 626 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4259083 -3.4250343 -3.4190323 -3.4181778 -3.4179762 -3.4177814 -2.4774755 -2.0549778 -2.0547783 -2.0547494 -2.0544743 -2.0543916 -2.0535626 -2.0530180 -2.0529640 -2.0524000 -2.0523639 -1.0880983 -1.0878266 -1.0794081 -0.2966527 -0.2380621 0.1273516 0.1527374 0.2370288 0.2704410 0.2972259 0.3394205 0.3398699 0.3631805 0.3654180 0.3962462 0.4204776 0.4382977 0.4617491 0.5373752 0.5395095 0.5608107 0.7672829 0.7870382 0.8492287 0.8591722 0.8795112 0.9106095 1.0580613 1.0591050 1.0663791 1.1877029 1.2031824 1.3430927 1.3451146 1.3681010 1.4007690 1.4587637 1.5525086 1.7351861 1.7361004 1.7486132 1.7796893 1.8128757 1.8681078 1.8854174 1.9327200 1.9403163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1168.164 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 263.779 Mflops Seclr4(Backtransform (CPU)) : 0.090 69.667 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.42857 0.00000 10 MATRIX SIZE 626 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4259777 -3.4256529 -3.4184406 -3.4181236 -3.4179138 -3.4178408 -2.4774049 -2.0549818 -2.0548227 -2.0547892 -2.0544946 -2.0544234 -2.0535557 -2.0529719 -2.0529371 -2.0524151 -2.0523884 -1.0884718 -1.0883405 -1.0792481 -0.2865887 -0.2359671 0.1261946 0.1395038 0.2486081 0.2716497 0.2936241 0.3389701 0.3500572 0.3550746 0.3560866 0.4055476 0.4224813 0.4396380 0.4501806 0.5158572 0.5334070 0.5371030 0.7635216 0.8019137 0.8567787 0.8829801 0.8995723 0.9169916 0.9963633 1.0154533 1.0317345 1.1887600 1.2095765 1.3928955 1.4186329 1.4224295 1.4847349 1.5500687 1.5550255 1.6740947 1.7172289 1.7592117 1.7661186 1.8139400 1.8196116 1.8610509 1.9117988 1.9215782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1190.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1666.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 358.490 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.47619 0.00000 11 MATRIX SIZE 630 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4260144 -3.4259776 -3.4181337 -3.4180958 -3.4178813 -3.4178727 -2.4773681 -2.0550139 -2.0548550 -2.0548175 -2.0545160 -2.0544135 -2.0535527 -2.0529282 -2.0529057 -2.0524639 -2.0524097 -1.0886566 -1.0886094 -1.0791657 -0.2813521 -0.2348229 0.1266679 0.1327771 0.2545019 0.2722067 0.2913471 0.3381506 0.3484724 0.3524122 0.3535651 0.4258783 0.4260994 0.4403626 0.4417987 0.4793605 0.5295452 0.5369338 0.7624885 0.8235128 0.8555409 0.9152762 0.9199974 0.9228581 0.9507878 0.9690618 1.0081967 1.1901309 1.2127491 1.4212665 1.4712583 1.4856391 1.5495289 1.5574707 1.6371611 1.6414990 1.6480235 1.6924317 1.7463439 1.7584513 1.8551031 1.8851915 1.9339717 1.9415455 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1128.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1593.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 284.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 230.235 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.04762 0.00000 0.04762 12 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251698 -3.4251680 -3.4187511 -3.4187482 -3.4186200 -3.4171987 -2.4782063 -2.0547603 -2.0547535 -2.0546356 -2.0546347 -2.0545451 -2.0537281 -2.0533167 -2.0531929 -2.0523643 -2.0522229 -1.0826983 -1.0825026 -1.0812653 -0.3948664 -0.2536735 0.1008343 0.2390168 0.2488507 0.2511346 0.3016094 0.3382554 0.3405931 0.4100779 0.4166332 0.4619186 0.4784891 0.4786308 0.5140310 0.6059803 0.6635786 0.6659245 0.7302173 0.7674091 0.8453021 0.8473427 0.8634496 0.8878313 0.8977514 0.9169281 1.1126886 1.1849921 1.1893152 1.2044008 1.2507773 1.2578219 1.4527457 1.4675696 1.4793876 1.4821038 1.5030203 1.5770122 1.6458173 1.6895765 1.7925879 1.8416039 1.8776389 1.8978910 1.9316075 1.9565472 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1112.875 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1571.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 378.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.09524 0.04762 0.04762 13 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252039 -3.4248519 -3.4190682 -3.4187227 -3.4185861 -3.4172284 -2.4781686 -2.0547468 -2.0547451 -2.0546385 -2.0546158 -2.0545364 -2.0537280 -2.0533106 -2.0532107 -2.0523732 -2.0522790 -1.0832013 -1.0826247 -1.0811609 -0.3901531 -0.2531524 0.1063998 0.2396886 0.2425053 0.2521833 0.3050331 0.3252575 0.3393960 0.4103577 0.4163804 0.4584299 0.4660821 0.4719120 0.5230107 0.5813706 0.6332006 0.6951801 0.7557563 0.7613274 0.8422472 0.8545854 0.8714990 0.8855752 0.9226739 0.9469914 1.1116980 1.1512665 1.1689182 1.1895511 1.2295813 1.2561375 1.4553986 1.4752971 1.4811307 1.4941500 1.5457923 1.6252280 1.6596158 1.6909687 1.7367010 1.8226833 1.8736255 1.9133904 1.9446145 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1102.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1556.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 275.635 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.14286 0.09524 0.04762 14 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252718 -3.4242494 -3.4196762 -3.4186705 -3.4185222 -3.4172856 -2.4780968 -2.0547725 -2.0547351 -2.0546450 -2.0546044 -2.0545056 -2.0537060 -2.0532861 -2.0531835 -2.0523535 -2.0523005 -1.0839575 -1.0830350 -1.0809653 -0.3810448 -0.2520930 0.1168413 0.2250025 0.2482239 0.2543818 0.3017369 0.3107766 0.3373291 0.4101931 0.4155254 0.4518853 0.4520776 0.4602200 0.5308597 0.5562289 0.6022550 0.7296840 0.7434787 0.7782303 0.8423692 0.8615522 0.8823716 0.9033399 0.9580658 0.9937903 1.0962799 1.1137472 1.1287405 1.1920695 1.2051515 1.2518972 1.4409467 1.4659600 1.5015570 1.5295411 1.6220170 1.6673980 1.6732022 1.6949093 1.7178708 1.7461291 1.9328028 1.9426224 1.9800781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1107.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1661.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 385.287 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.182 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.14286 0.04762 15 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253666 -3.4234145 -3.4205221 -3.4185986 -3.4184345 -3.4173645 -2.4779975 -2.0547867 -2.0547450 -2.0546634 -2.0545938 -2.0544871 -2.0536871 -2.0532594 -2.0531724 -2.0523883 -2.0522911 -1.0848786 -1.0836810 -1.0807000 -0.3681833 -0.2504791 0.1303285 0.2080521 0.2559980 0.2573904 0.2734914 0.3178733 0.3339564 0.4082118 0.4122441 0.4402704 0.4439024 0.4459216 0.5337874 0.5361444 0.5774999 0.7264407 0.7603963 0.7890711 0.8360080 0.8667273 0.8792004 0.9387049 0.9963757 1.0423642 1.0496002 1.1203737 1.1264831 1.1891058 1.1979301 1.2403967 1.4129641 1.4317863 1.5138637 1.6020303 1.6547684 1.6703588 1.6959295 1.7155259 1.7251859 1.7630654 1.9514438 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1102.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1653.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 267.282 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.23810 0.19048 0.04762 16 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254791 -3.4224240 -3.4215313 -3.4185131 -3.4183305 -3.4174587 -2.4778797 -2.0548834 -2.0547694 -2.0546802 -2.0545621 -2.0544761 -2.0536758 -2.0532425 -2.0531266 -2.0523594 -2.0523576 -1.0858559 -1.0844922 -1.0803940 -0.3525396 -0.2483345 0.1420113 0.1957768 0.2392350 0.2607823 0.2708401 0.3254660 0.3293708 0.4027217 0.4039685 0.4300437 0.4353555 0.4355717 0.5153870 0.5378866 0.5607936 0.7060468 0.7742826 0.8066340 0.8198013 0.8719275 0.8757935 0.9133117 1.0340526 1.0619607 1.1072297 1.1317522 1.1632209 1.1895595 1.2007960 1.2276349 1.3681307 1.3850223 1.5343744 1.6179855 1.6609032 1.6916153 1.7123041 1.7712599 1.8118581 1.8147656 1.9655700 1.9858635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1254.165 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1549.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 381.702 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.23810 0.04762 17 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256003 -3.4226158 -3.4213675 -3.4184206 -3.4182189 -3.4175604 -2.4777543 -2.0549258 -2.0547749 -2.0546985 -2.0545749 -2.0544585 -2.0536452 -2.0531829 -2.0530744 -2.0523835 -2.0523772 -1.0867847 -1.0853887 -1.0800773 -0.3354051 -0.2457558 0.1429134 0.1981873 0.2099445 0.2641293 0.2839984 0.3244284 0.3325871 0.3909644 0.3945211 0.4163466 0.4278951 0.4346092 0.4984206 0.5384969 0.5519432 0.6747323 0.7760630 0.8094673 0.8288299 0.8504145 0.8708472 0.8890597 1.0687476 1.1182132 1.1366381 1.1550334 1.1791951 1.2094338 1.2264868 1.2532167 1.3127412 1.3445429 1.5564211 1.6041242 1.6833834 1.7224985 1.7795829 1.8340336 1.8640312 1.8916480 1.9166490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1185.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1463.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 261.268 Mflops Seclr4(Backtransform (CPU)) : 0.010 642.917 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.28571 0.04762 18 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257180 -3.4236789 -3.4203359 -3.4183303 -3.4181100 -3.4176590 -2.4776322 -2.0549422 -2.0547837 -2.0547068 -2.0545003 -2.0543987 -2.0535902 -2.0530811 -2.0529942 -2.0523799 -2.0523613 -1.0875770 -1.0862891 -1.0797782 -0.3183386 -0.2429377 0.1356438 0.1835004 0.2129664 0.2670715 0.2958292 0.3230655 0.3378140 0.3781230 0.3833679 0.4049074 0.4227164 0.4358194 0.4828115 0.5381952 0.5475498 0.6320965 0.7752940 0.8061968 0.8157401 0.8494968 0.8673289 0.8972026 1.0861986 1.1125830 1.1397506 1.1771638 1.1933932 1.2363254 1.2840652 1.2948062 1.3100795 1.3441518 1.5570534 1.6369299 1.7164324 1.7363838 1.8309513 1.8588771 1.8758709 1.9307706 1.9348723 1.9836420 1.9918621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1173.771 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1449.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 357.235 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.33333 0.04762 19 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258227 -3.4246271 -3.4194227 -3.4182503 -3.4180133 -3.4177480 -2.4775244 -2.0549722 -2.0547858 -2.0547318 -2.0544831 -2.0543984 -2.0535668 -2.0530381 -2.0529712 -2.0523977 -2.0523501 -1.0881790 -1.0871188 -1.0795225 -0.3030179 -0.2401705 0.1293859 0.1618605 0.2296312 0.2693371 0.2982799 0.3324267 0.3401465 0.3668227 0.3714863 0.3980678 0.4205875 0.4375641 0.4686274 0.5370731 0.5429521 0.5853478 0.7723762 0.7855794 0.8349934 0.8604928 0.8718517 0.9067355 1.0708939 1.0818666 1.0893096 1.1912636 1.2024703 1.2795857 1.3398541 1.3436103 1.3599804 1.4233310 1.5526801 1.6911398 1.7508262 1.7560316 1.7689177 1.8403495 1.8740209 1.9045596 1.9418021 1.9744153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1168.164 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 263.779 Mflops Seclr4(Backtransform (CPU)) : 0.090 69.667 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.38095 0.04762 20 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259056 -3.4253730 -3.4187074 -3.4181875 -3.4179378 -3.4178186 -2.4774401 -2.0549718 -2.0548201 -2.0547678 -2.0544864 -2.0544145 -2.0535621 -2.0529688 -2.0529646 -2.0524195 -2.0524031 -1.0885609 -1.0878143 -1.0793282 -0.2909822 -0.2378078 0.1268785 0.1458410 0.2432306 0.2709471 0.2950305 0.3397214 0.3457499 0.3581516 0.3603066 0.4001898 0.4217071 0.4392356 0.4561154 0.5295290 0.5366651 0.5459808 0.7665837 0.7918451 0.8589972 0.8645905 0.8896862 0.9147922 1.0234429 1.0379191 1.0466981 1.1931284 1.2068606 1.3430772 1.3910262 1.4063118 1.4360081 1.5175637 1.5516278 1.7014245 1.7369138 1.7604717 1.7762870 1.7875291 1.8315209 1.8768126 1.9277638 1.9354450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1196.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1570.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 360.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.42857 0.04762 21 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259592 -3.4258504 -3.4182529 -3.4181475 -3.4178902 -3.4178645 -2.4773865 -2.0549972 -2.0548716 -2.0547973 -2.0545065 -2.0544129 -2.0535554 -2.0529512 -2.0529244 -2.0524423 -2.0524266 -1.0887125 -1.0883287 -1.0792076 -0.2833585 -0.2362049 0.1271006 0.1360218 0.2514260 0.2721038 0.2919500 0.3384139 0.3514424 0.3519849 0.3537069 0.4152807 0.4254752 0.4408017 0.4457150 0.4943959 0.5311872 0.5393297 0.7644407 0.8121403 0.8573933 0.9007260 0.9080304 0.9199667 0.9680688 0.9921849 1.0178515 1.1943530 1.2112433 1.3967067 1.4456362 1.4598897 1.5156131 1.5560760 1.6111181 1.6479813 1.6722946 1.7250378 1.7641291 1.7841871 1.8327844 1.8784124 1.9243604 1.9335340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1190.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 266.717 Mflops Seclr4(Backtransform (CPU)) : 0.160 39.690 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.47619 0.04762 22 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260140 -3.4259772 -3.4181341 -3.4180980 -3.4178806 -3.4178727 -2.4773681 -2.0550016 -2.0549043 -2.0547992 -2.0544903 -2.0543837 -2.0535494 -2.0529273 -2.0529060 -2.0524592 -2.0524516 -1.0886445 -1.0886219 -1.0791664 -0.2807582 -0.2356345 0.1276127 0.1327152 0.2539701 0.2726169 0.2907902 0.3379346 0.3479950 0.3506439 0.3546407 0.4287011 0.4293789 0.4402540 0.4435762 0.4705829 0.5291013 0.5387442 0.7639326 0.8267729 0.8568066 0.9166592 0.9194141 0.9403417 0.9406508 0.9522559 1.0055285 1.1949987 1.2127963 1.4182666 1.4748011 1.4867334 1.5589258 1.5669901 1.6260341 1.6394730 1.6531970 1.7025318 1.7169749 1.7635205 1.8448935 1.9114903 1.9434708 1.9516079 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1123.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1585.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 386.503 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.138 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.09524 0.00000 0.09524 23 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250676 -3.4250574 -3.4188662 -3.4188539 -3.4185942 -3.4172213 -2.4781782 -2.0547572 -2.0547460 -2.0546244 -2.0546209 -2.0545336 -2.0537375 -2.0533565 -2.0531941 -2.0523540 -2.0522871 -1.0832167 -1.0824519 -1.0811912 -0.3909317 -0.2541234 0.1059531 0.2399312 0.2437283 0.2515442 0.3043700 0.3292563 0.3384419 0.4105674 0.4162912 0.4592300 0.4705409 0.4711265 0.5226895 0.5837211 0.6575912 0.6707178 0.7528438 0.7631166 0.8376585 0.8525775 0.8718641 0.8879110 0.9121281 0.9449287 1.1090559 1.1564629 1.1723346 1.1911896 1.2396019 1.2613888 1.4484660 1.4602817 1.4962720 1.4971476 1.5360828 1.6184063 1.6453808 1.7026306 1.7415748 1.8389036 1.8593297 1.9083711 1.9458257 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1107.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1563.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 279.105 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.14286 0.04762 0.09524 24 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251148 -3.4245967 -3.4193282 -3.4188192 -3.4185453 -3.4172653 -2.4781246 -2.0547729 -2.0547358 -2.0546360 -2.0546111 -2.0545217 -2.0537129 -2.0533033 -2.0531823 -2.0523601 -2.0522896 -1.0840072 -1.0825428 -1.0810436 -0.3840345 -0.2534318 0.1139147 0.2300024 0.2457820 0.2529526 0.3092931 0.3117078 0.3361212 0.4103746 0.4159323 0.4541132 0.4572276 0.4628527 0.5325156 0.5588868 0.6290802 0.7005813 0.7452490 0.7846777 0.8363324 0.8625510 0.8845231 0.8863787 0.9353589 0.9892445 1.1041954 1.1219191 1.1519625 1.1723922 1.2144955 1.2616222 1.4394818 1.4857906 1.4922876 1.5139799 1.5855938 1.6513649 1.6668678 1.7001328 1.7252220 1.7845365 1.9069489 1.9207762 1.9655954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1260.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1653.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 375.332 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.09524 0.09524 25 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251966 -3.4238698 -3.4200615 -3.4187562 -3.4184684 -3.4173334 -2.4780409 -2.0547820 -2.0547462 -2.0546458 -2.0546053 -2.0545039 -2.0536706 -2.0532783 -2.0531912 -2.0523823 -2.0522703 -1.0849662 -1.0829277 -1.0808165 -0.3730752 -0.2522626 0.1258781 0.2138436 0.2513954 0.2555844 0.2869533 0.3160402 0.3333022 0.4089721 0.4143283 0.4442346 0.4465763 0.4514612 0.5368166 0.5397417 0.5998103 0.7257864 0.7384513 0.7981316 0.8362896 0.8646709 0.8844043 0.9207555 0.9664141 1.0426835 1.0660092 1.1070499 1.1247909 1.1770070 1.2002762 1.2615079 1.4155410 1.4642217 1.5164603 1.5476063 1.6405347 1.6645794 1.6919718 1.7099330 1.7220434 1.7686033 1.9433170 1.9914329 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1087.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1630.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 273.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.23810 0.14286 0.09524 26 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253006 -3.4229454 -3.4209998 -3.4186759 -3.4183719 -3.4174212 -2.4779347 -2.0548340 -2.0547596 -2.0546608 -2.0545678 -2.0544766 -2.0536614 -2.0532382 -2.0531418 -2.0523493 -2.0523065 -1.0859857 -1.0835541 -1.0805360 -0.3588644 -0.2506199 0.1387131 0.1987796 0.2471141 0.2589645 0.2714470 0.3236508 0.3294450 0.4045771 0.4088837 0.4347844 0.4379810 0.4394650 0.5200373 0.5420501 0.5765775 0.7109934 0.7610299 0.8091419 0.8259679 0.8666824 0.8838033 0.9338777 1.0000969 1.0365919 1.0935023 1.1116832 1.1478448 1.1846047 1.2000048 1.2546523 1.3832014 1.4172140 1.5205662 1.6131027 1.6443496 1.6555193 1.7216242 1.7475314 1.7660930 1.8188489 1.9673407 1.9996086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1076.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1615.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 374.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.086 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.19048 0.09524 27 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254181 -3.4220580 -3.4219102 -3.4185849 -3.4182629 -3.4175209 -2.4778159 -2.0549020 -2.0547716 -2.0546772 -2.0545716 -2.0544607 -2.0536306 -2.0531897 -2.0530744 -2.0523649 -2.0523292 -1.0869561 -1.0843526 -1.0802309 -0.3425428 -0.2485536 0.1445678 0.1941444 0.2218069 0.2623623 0.2796494 0.3247620 0.3313585 0.3948823 0.3999354 0.4243342 0.4298908 0.4345339 0.5051859 0.5422164 0.5611297 0.6868726 0.7718303 0.8114483 0.8259706 0.8684629 0.8792962 0.8945486 1.0342725 1.0767405 1.1167662 1.1325419 1.1925936 1.2008596 1.2246666 1.2472007 1.3413592 1.3697349 1.5281022 1.6217938 1.6509856 1.6999467 1.7505002 1.8106272 1.8481054 1.8687784 1.9291300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1207.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 277.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.23810 0.09524 28 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255384 -3.4231438 -3.4208539 -3.4184924 -3.4181515 -3.4176231 -2.4776950 -2.0549310 -2.0547761 -2.0546901 -2.0545430 -2.0544214 -2.0536174 -2.0531208 -2.0530440 -2.0523698 -2.0523588 -1.0877806 -1.0852460 -1.0799304 -0.3255518 -0.2461859 0.1393170 0.1938830 0.2065809 0.2654496 0.2915004 0.3216494 0.3375480 0.3819380 0.3895531 0.4129672 0.4237557 0.4349611 0.4906909 0.5409486 0.5528204 0.6511693 0.7743880 0.8089988 0.8292266 0.8451139 0.8752106 0.8917885 1.0605976 1.1127789 1.1304611 1.1530419 1.1924010 1.2327996 1.2599998 1.2886390 1.3138015 1.3498833 1.5377984 1.6263311 1.6777372 1.7425053 1.8005077 1.8539689 1.8679189 1.9173070 1.9361099 1.9530239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1202.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 365.849 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.38095 0.28571 0.09524 29 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256513 -3.4241603 -3.4198706 -3.4184069 -3.4180480 -3.4177182 -2.4775828 -2.0549514 -2.0548215 -2.0547287 -2.0545057 -2.0544042 -2.0535884 -2.0530604 -2.0530026 -2.0523891 -2.0523724 -1.0883926 -1.0861560 -1.0796604 -0.3095319 -0.2437143 0.1322404 0.1718758 0.2222254 0.2678775 0.2976314 0.3263248 0.3409942 0.3695581 0.3781711 0.4041928 0.4207888 0.4366676 0.4764788 0.5384590 0.5474714 0.6083899 0.7747531 0.7949125 0.8228473 0.8566825 0.8757078 0.9019338 1.0612589 1.0963996 1.1158144 1.1741414 1.2219703 1.2285217 1.2990077 1.3293500 1.3533815 1.4039693 1.5443431 1.6571758 1.7118197 1.7631771 1.7922672 1.8398396 1.8664712 1.8879473 1.9646142 1.9936608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1196.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1570.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 239.276 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.33333 0.09524 30 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257456 -3.4250171 -3.4190475 -3.4183350 -3.4179612 -3.4177988 -2.4774890 -2.0549860 -2.0548413 -2.0547516 -2.0544929 -2.0544021 -2.0535587 -2.0529861 -2.0529814 -2.0524206 -2.0523944 -1.0887548 -1.0870119 -1.0794416 -0.2961009 -0.2414037 0.1286090 0.1540959 0.2369113 0.2697027 0.2957824 0.3392617 0.3412782 0.3593907 0.3667857 0.4010590 0.4215479 0.4386745 0.4634522 0.5320405 0.5411047 0.5680023 0.7732073 0.7847835 0.8473418 0.8616818 0.8835417 0.9122982 1.0345208 1.0597664 1.0681153 1.1870055 1.2209983 1.2808175 1.3525278 1.3847603 1.4109329 1.4930864 1.5503513 1.7028388 1.7233286 1.7472712 1.7656526 1.7969803 1.8317061 1.8954646 1.9396858 1.9816245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1173.771 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1540.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 353.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.38095 0.09524 31 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258139 -3.4256352 -3.4184545 -3.4182822 -3.4178983 -3.4178576 -2.4774216 -2.0549746 -2.0548692 -2.0547569 -2.0544939 -2.0544147 -2.0535634 -2.0529622 -2.0529513 -2.0524275 -2.0524137 -1.0888570 -1.0877532 -1.0792889 -0.2865509 -0.2395701 0.1285849 0.1419068 0.2464048 0.2715405 0.2924097 0.3393066 0.3503883 0.3522710 0.3568801 0.4080446 0.4256314 0.4409172 0.4520813 0.5082914 0.5342840 0.5479042 0.7695230 0.7984765 0.8613565 0.8800871 0.8983451 0.9194766 0.9863489 1.0142136 1.0333341 1.1934860 1.2205359 1.3423440 1.4098331 1.4454477 1.4659074 1.5597142 1.5872240 1.6658436 1.6963849 1.7416825 1.7526991 1.7871575 1.8189988 1.8884459 1.9341243 1.9501349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1185.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1659.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 249.482 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.42857 0.09524 32 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259593 -3.4258496 -3.4182546 -3.4181478 -3.4178884 -3.4178655 -2.4773865 -2.0549974 -2.0548692 -2.0547786 -2.0544979 -2.0543975 -2.0535536 -2.0529512 -2.0529221 -2.0524556 -2.0524493 -1.0887093 -1.0883319 -1.0792102 -0.2816366 -0.2385385 0.1298339 0.1357239 0.2500556 0.2732810 0.2903102 0.3378725 0.3485673 0.3502985 0.3551211 0.4226562 0.4314670 0.4421589 0.4464790 0.4764501 0.5298986 0.5439741 0.7680920 0.8192039 0.8606637 0.9066399 0.9222707 0.9233002 0.9436036 0.9695456 1.0132553 1.1965708 1.2216509 1.3915345 1.4444284 1.4771060 1.5225903 1.5842530 1.6167209 1.6491043 1.6639712 1.6884945 1.7598428 1.7771189 1.8262338 1.9157816 1.9396100 1.9525458 1.9992583 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1097.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1549.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 373.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.95238 0.09524 33 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252215 -3.4250434 -3.4188738 -3.4186986 -3.4186106 -3.4172059 -2.4781966 -2.0547358 -2.0547339 -2.0546403 -2.0546143 -2.0545233 -2.0537035 -2.0532788 -2.0531997 -2.0523418 -2.0522551 -1.0827051 -1.0826558 -1.0812415 -0.3932841 -0.2543501 0.1031889 0.2395307 0.2466625 0.2516553 0.3024611 0.3342426 0.3406516 0.4105342 0.4163900 0.4610509 0.4737848 0.4781464 0.5163913 0.6007209 0.6442009 0.6853611 0.7361433 0.7630834 0.8413092 0.8479380 0.8703788 0.8862799 0.9091511 0.9222792 1.1112766 1.1627670 1.1847561 1.2010030 1.2506323 1.2663331 1.4450803 1.4698697 1.4804904 1.4854634 1.5260808 1.5915003 1.6412263 1.6999533 1.7685050 1.8408308 1.8720936 1.8813263 1.9564108 1.9829597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.170 1563.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 279.105 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.14286 0.00000 0.14286 34 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4249002 -3.4248744 -3.4190538 -3.4190270 -3.4185526 -3.4172574 -2.4781341 -2.0547714 -2.0547138 -2.0546333 -2.0546062 -2.0545209 -2.0536964 -2.0533235 -2.0531869 -2.0523604 -2.0523191 -1.0840263 -1.0823718 -1.0810743 -0.3845363 -0.2549013 0.1140333 0.2313717 0.2454788 0.2523638 0.3088305 0.3152932 0.3349135 0.4101885 0.4164820 0.4548005 0.4606246 0.4622579 0.5336178 0.5606396 0.6494426 0.6804761 0.7427809 0.7878663 0.8296525 0.8617737 0.8804227 0.8878175 0.9284605 0.9876227 1.1005124 1.1289107 1.1532108 1.1754008 1.2204477 1.2674565 1.4421508 1.4602289 1.5109004 1.5198268 1.5723792 1.6369397 1.6691117 1.7005114 1.7355075 1.7964264 1.8894725 1.9243082 1.9630453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1271.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1669.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 378.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.946 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.04762 0.14286 35 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249560 -3.4242835 -3.4196484 -3.4189867 -3.4184893 -3.4173149 -2.4780686 -2.0547841 -2.0547424 -2.0546350 -2.0546052 -2.0545020 -2.0536908 -2.0533022 -2.0531771 -2.0523717 -2.0523236 -1.0850295 -1.0824386 -1.0808942 -0.3756950 -0.2541901 0.1237677 0.2174774 0.2489701 0.2541832 0.2961989 0.3151215 0.3314183 0.4086229 0.4162431 0.4481478 0.4484409 0.4533637 0.5390422 0.5438849 0.6253542 0.7065329 0.7320487 0.8059659 0.8302538 0.8666751 0.8868803 0.8977804 0.9506688 1.0390435 1.0868732 1.1059912 1.1384482 1.1546101 1.1991939 1.2760321 1.4213206 1.4910626 1.5003367 1.5320866 1.6137231 1.6337876 1.6932511 1.7199394 1.7473060 1.7763471 1.9318665 1.9554307 1.9857684 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1248.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 270.950 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.23810 0.09524 0.14286 36 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250492 -3.4234478 -3.4204915 -3.4189135 -3.4184024 -3.4173938 -2.4779779 -2.0548220 -2.0547485 -2.0546518 -2.0545918 -2.0544907 -2.0536441 -2.0532598 -2.0531546 -2.0523528 -2.0522934 -1.0860999 -1.0828026 -1.0806503 -0.3632482 -0.2531188 0.1359135 0.2017179 0.2482939 0.2572686 0.2783100 0.3227248 0.3278572 0.4052263 0.4132402 0.4375524 0.4397801 0.4433051 0.5225458 0.5488505 0.5987700 0.7099340 0.7441143 0.8154232 0.8276791 0.8622337 0.8889539 0.9300608 0.9742017 1.0424554 1.0839693 1.1059128 1.1381600 1.1649574 1.1957215 1.2850286 1.3880980 1.4522712 1.5230822 1.5596071 1.6190835 1.6801261 1.6997529 1.7283389 1.7677609 1.8232913 1.9595622 1.9993140 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1087.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1630.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 378.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.14286 0.14286 37 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251603 -3.4224564 -3.4215006 -3.4188263 -3.4182988 -3.4174892 -2.4778706 -2.0548736 -2.0547706 -2.0546729 -2.0545789 -2.0544729 -2.0536369 -2.0532163 -2.0530909 -2.0523529 -2.0523222 -1.0871219 -1.0834154 -1.0803698 -0.3481827 -0.2517108 0.1447283 0.1919172 0.2307857 0.2607750 0.2786941 0.3236486 0.3308583 0.3976299 0.4056013 0.4303389 0.4312912 0.4347596 0.5099014 0.5490968 0.5774963 0.6917832 0.7631568 0.8146614 0.8284040 0.8629738 0.8898459 0.9193281 1.0002459 1.0373142 1.1034091 1.1179792 1.1829824 1.1901301 1.2119188 1.2821768 1.3581388 1.3990499 1.5165865 1.6106944 1.6407632 1.6491039 1.7632870 1.7816644 1.8117604 1.8700510 1.9524802 1.9934279 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1213.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1499.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 255.479 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.19048 0.14286 38 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252798 -3.4225838 -3.4213976 -3.4187330 -3.4181872 -3.4175924 -2.4777563 -2.0549096 -2.0547981 -2.0546891 -2.0545474 -2.0544292 -2.0536148 -2.0531373 -2.0530577 -2.0523723 -2.0523321 -1.0879907 -1.0842101 -1.0800806 -0.3318080 -0.2500230 0.1424847 0.1939657 0.2102892 0.2640607 0.2881155 0.3201903 0.3379633 0.3855117 0.3958145 0.4208178 0.4242508 0.4336000 0.4981102 0.5466300 0.5632422 0.6638566 0.7705875 0.8070659 0.8412776 0.8578234 0.8778438 0.8954227 1.0262766 1.0784456 1.1109803 1.1352513 1.2000403 1.2262868 1.2596037 1.2779206 1.3418551 1.3648309 1.5150683 1.6313663 1.6377466 1.7078733 1.7959375 1.8391127 1.8703455 1.8895442 1.9162197 1.9626817 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1225.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 372.840 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.23810 0.14286 39 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253968 -3.4236465 -3.4203664 -3.4186426 -3.4180789 -3.4176930 -2.4776452 -2.0549530 -2.0548181 -2.0547104 -2.0545461 -2.0544312 -2.0536058 -2.0530954 -2.0530519 -2.0523917 -2.0523457 -1.0886280 -1.0851132 -1.0798096 -0.3156892 -0.2481528 0.1352740 0.1805266 0.2162946 0.2666616 0.2956755 0.3216594 0.3425644 0.3724461 0.3851567 0.4118125 0.4204186 0.4351572 0.4851342 0.5429225 0.5544331 0.6271116 0.7724639 0.8110670 0.8182740 0.8531575 0.8842247 0.8978551 1.0389528 1.1050935 1.1151589 1.1504834 1.1945323 1.2508652 1.2656933 1.3206991 1.3612855 1.3930076 1.5257949 1.6418667 1.6662845 1.7605036 1.7949051 1.8369631 1.8533581 1.8743814 1.9702805 1.9926280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1362.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1635.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 259.592 Mflops Seclr4(Backtransform (CPU)) : 0.210 29.391 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 0.42857 0.28571 0.14286 40 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255006 -3.4245923 -3.4194515 -3.4185609 -3.4179825 -3.4177811 -2.4775470 -2.0549639 -2.0548383 -2.0547215 -2.0544970 -2.0544003 -2.0535538 -2.0529971 -2.0529877 -2.0523806 -2.0523356 -1.0889875 -1.0860493 -1.0795777 -0.3014718 -0.2462331 0.1307492 0.1627749 0.2307407 0.2685145 0.2956471 0.3321524 0.3434892 0.3610218 0.3741179 0.4059986 0.4208883 0.4374542 0.4720853 0.5361680 0.5470459 0.5893025 0.7734775 0.7914341 0.8322222 0.8597738 0.8876781 0.9093268 1.0274591 1.0817566 1.0923909 1.1681899 1.2136749 1.2569276 1.3089932 1.3584519 1.4092466 1.4734261 1.5429829 1.6711919 1.6999412 1.7384267 1.7642102 1.8035074 1.8322842 1.8863365 1.9640721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1369.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1540.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 357.235 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.33333 0.14286 41 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255826 -3.4253378 -3.4187357 -3.4184975 -3.4179069 -3.4178520 -2.4774703 -2.0549791 -2.0548632 -2.0547284 -2.0544999 -2.0544038 -2.0535706 -2.0529784 -2.0529700 -2.0524290 -2.0523911 -1.0890588 -1.0869511 -1.0794024 -0.2905773 -0.2444615 0.1305036 0.1493285 0.2409883 0.2705282 0.2925054 0.3411509 0.3449073 0.3525535 0.3635815 0.4065945 0.4252043 0.4401443 0.4605627 0.5190247 0.5391229 0.5626077 0.7750380 0.7884133 0.8585684 0.8664707 0.8935045 0.9187825 0.9953315 1.0368169 1.0564192 1.1796571 1.2354803 1.2901758 1.3663192 1.4070290 1.4554747 1.5511927 1.5731389 1.6801451 1.7082831 1.7150902 1.7324173 1.7674273 1.8338674 1.8909010 1.9503907 1.9928532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1356.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1525.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 250.401 Mflops Seclr4(Backtransform (CPU)) : 0.130 48.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.38095 0.14286 42 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258142 -3.4256346 -3.4184570 -3.4182805 -3.4178971 -3.4178582 -2.4774216 -2.0549689 -2.0548724 -2.0547290 -2.0544932 -2.0543920 -2.0535603 -2.0529575 -2.0529571 -2.0524338 -2.0524266 -1.0888549 -1.0877542 -1.0792933 -0.2838726 -0.2431420 0.1327663 0.1410860 0.2447105 0.2734504 0.2898181 0.3387298 0.3464511 0.3530507 0.3558361 0.4155522 0.4314830 0.4435074 0.4519582 0.4905066 0.5323504 0.5526307 0.7733594 0.8056294 0.8643436 0.8935312 0.9066407 0.9230681 0.9534248 0.9922375 1.0298910 1.1863515 1.2417831 1.3420287 1.4153968 1.4495526 1.4856722 1.5773713 1.6245456 1.6596671 1.6749256 1.6861860 1.7631103 1.7749057 1.8279129 1.9082625 1.9382101 1.9582573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1190.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 358.490 Mflops Seclr4(Backtransform (CPU)) : 0.010 654.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.57143 0.42857 0.14286 43 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259785 -3.4256530 -3.4184429 -3.4181259 -3.4179128 -3.4178423 -2.4774049 -2.0549926 -2.0548742 -2.0547394 -2.0545096 -2.0544239 -2.0535589 -2.0529811 -2.0529390 -2.0524600 -2.0524439 -1.0884398 -1.0883730 -1.0792568 -0.2816335 -0.2426432 0.1341546 0.1383048 0.2450539 0.2750333 0.2887804 0.3376757 0.3448154 0.3518253 0.3559563 0.4229729 0.4375135 0.4395995 0.4569007 0.4692978 0.5296625 0.5504113 0.7726544 0.8188177 0.8640259 0.9058269 0.9186745 0.9259545 0.9459212 0.9526984 1.0208845 1.1886070 1.2434495 1.3763691 1.4145380 1.4805576 1.4983791 1.5843945 1.6187147 1.6419623 1.6620939 1.7072398 1.7722139 1.7966089 1.8130262 1.9175398 1.9315253 1.9713719 1.9789494 1.9879396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1107.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1563.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 281.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.90476 0.14286 44 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252035 -3.4248517 -3.4190683 -3.4187227 -3.4185859 -3.4172283 -2.4781685 -2.0547526 -2.0547330 -2.0546336 -2.0546133 -2.0545334 -2.0537129 -2.0533134 -2.0532042 -2.0523698 -2.0522799 -1.0832012 -1.0826245 -1.0811704 -0.3891192 -0.2552540 0.1087948 0.2380968 0.2440969 0.2522997 0.3050314 0.3247176 0.3388641 0.4110848 0.4160735 0.4584431 0.4661985 0.4719858 0.5229380 0.5836547 0.6348210 0.6950039 0.7454789 0.7643121 0.8335854 0.8548256 0.8797560 0.8862155 0.9232764 0.9475415 1.1072202 1.1342764 1.1708287 1.1885628 1.2406973 1.2746962 1.4366528 1.4715919 1.4877260 1.5020939 1.5635350 1.6251019 1.6368920 1.7196160 1.7254628 1.8203619 1.8702883 1.8955672 1.9763471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1097.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1646.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 377.598 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.00000 0.19048 45 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246704 -3.4246268 -3.4193086 -3.4192642 -3.4184960 -3.4173086 -2.4780780 -2.0547886 -2.0547058 -2.0546313 -2.0545923 -2.0545029 -2.0536920 -2.0533089 -2.0531776 -2.0523647 -2.0523234 -1.0850518 -1.0822697 -1.0809262 -0.3759299 -0.2560705 0.1243226 0.2183429 0.2487837 0.2537354 0.2990960 0.3148358 0.3301164 0.4078034 0.4178357 0.4487154 0.4514778 0.4526525 0.5413052 0.5457090 0.6409804 0.6924475 0.7288065 0.8090573 0.8237810 0.8694983 0.8838629 0.8871063 0.9487389 1.0371050 1.0888488 1.1129261 1.1380666 1.1593428 1.1970929 1.2834322 1.4266844 1.4665556 1.5138071 1.5433272 1.5905696 1.6305940 1.6972702 1.7119875 1.7706643 1.7789281 1.9251451 1.9470163 1.9849819 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1265.941 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1563.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 279.105 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.182 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.23810 0.04762 0.19048 46 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247302 -3.4239185 -3.4200204 -3.4192210 -3.4184206 -3.4173775 -2.4780054 -2.0548228 -2.0547416 -2.0546448 -2.0546022 -2.0544957 -2.0536598 -2.0532921 -2.0531633 -2.0523939 -2.0523139 -1.0861748 -1.0823207 -1.0807266 -0.3654875 -0.2555607 0.1346966 0.2033325 0.2481990 0.2560759 0.2847347 0.3223221 0.3256147 0.4050261 0.4167886 0.4404063 0.4408377 0.4444508 0.5247526 0.5555827 0.6214312 0.7034681 0.7299988 0.8183502 0.8249316 0.8645691 0.8869464 0.9062538 0.9685224 1.0630123 1.0800740 1.1113790 1.1378032 1.1455895 1.1834082 1.3035724 1.3973286 1.4793046 1.5059013 1.5448543 1.5961631 1.6631014 1.6987908 1.7271025 1.7902145 1.8240218 1.9460230 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1082.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1623.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 368.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.09524 0.19048 47 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248329 -3.4229942 -3.4209552 -3.4191386 -3.4183241 -3.4174664 -2.4779135 -2.0548453 -2.0547640 -2.0546486 -2.0545834 -2.0544577 -2.0536350 -2.0532343 -2.0531178 -2.0523796 -2.0523115 -1.0872547 -1.0826743 -1.0804810 -0.3520313 -0.2548612 0.1443364 0.1904395 0.2366255 0.2595030 0.2808307 0.3213751 0.3307630 0.3996348 0.4110992 0.4319782 0.4327204 0.4359777 0.5133709 0.5581730 0.5987538 0.6911191 0.7521606 0.8170805 0.8289721 0.8581683 0.8894426 0.9305914 0.9832389 1.0250035 1.0914996 1.1123647 1.1679631 1.1799880 1.1972970 1.3194007 1.3625681 1.4282742 1.5213913 1.5656325 1.6094628 1.6645269 1.7289371 1.7731983 1.8214633 1.8673268 1.9657939 1.9789939 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1225.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1513.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 267.979 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.14286 0.19048 48 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249480 -3.4220124 -3.4219566 -3.4190467 -3.4182160 -3.4175674 -2.4778107 -2.0548864 -2.0547924 -2.0546627 -2.0545782 -2.0544546 -2.0536225 -2.0531540 -2.0530846 -2.0523854 -2.0523283 -1.0881794 -1.0832845 -1.0802160 -0.3367298 -0.2539852 0.1449974 0.1878513 0.2192099 0.2630901 0.2869060 0.3177973 0.3387678 0.3893559 0.4018282 0.4241792 0.4269059 0.4312682 0.5045563 0.5549969 0.5801703 0.6697662 0.7648862 0.8074693 0.8446581 0.8579314 0.8884539 0.9102450 0.9998056 1.0340272 1.1036281 1.1183041 1.1925155 1.2128398 1.2593570 1.2928891 1.3665217 1.3833189 1.5054808 1.5993502 1.6392656 1.6620708 1.7908411 1.8202951 1.8588019 1.8791425 1.9245643 1.9674158 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1213.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1592.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 361.475 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.19048 0.19048 49 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250668 -3.4230965 -3.4208988 -3.4189526 -3.4181052 -3.4176707 -2.4777062 -2.0549330 -2.0548152 -2.0546843 -2.0545529 -2.0544207 -2.0536117 -2.0531140 -2.0530584 -2.0523707 -2.0523445 -1.0888590 -1.0840876 -1.0799563 -0.3210514 -0.2529385 0.1381160 0.1839907 0.2149087 0.2661046 0.2937982 0.3176064 0.3446774 0.3762132 0.3919669 0.4185895 0.4193544 0.4325967 0.4944110 0.5499366 0.5664854 0.6398766 0.7685927 0.8070529 0.8416150 0.8530786 0.8828743 0.9034121 1.0139886 1.0696131 1.1107396 1.1317496 1.1964883 1.2523945 1.2578769 1.3157171 1.3802332 1.3901790 1.5065928 1.6222203 1.6434127 1.7201097 1.8008013 1.8317818 1.8424016 1.8797515 1.9337107 1.9829364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1382.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1555.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 267.589 Mflops Seclr4(Backtransform (CPU)) : 0.120 51.928 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.23810 0.19048 50 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251771 -3.4241113 -3.4199136 -3.4188646 -3.4180020 -3.4177665 -2.4776093 -2.0549589 -2.0548259 -2.0546916 -2.0545250 -2.0544005 -2.0535841 -2.0530271 -2.0530155 -2.0523822 -2.0523316 -1.0892380 -1.0850143 -1.0797246 -0.3066372 -0.2517052 0.1328034 0.1698348 0.2259431 0.2681526 0.2948030 0.3252721 0.3466823 0.3637778 0.3817346 0.4119860 0.4192568 0.4351630 0.4821855 0.5435126 0.5555748 0.6064994 0.7691612 0.8093297 0.8201096 0.8562446 0.8953733 0.9082815 1.0131976 1.0942811 1.0996672 1.1470396 1.1840965 1.2553956 1.2912682 1.3445007 1.4092459 1.4562627 1.5312263 1.6498779 1.6566679 1.7512152 1.7562989 1.7823074 1.8225531 1.8950643 1.9874981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1356.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1525.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 350.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 615.234 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.28571 0.19048 51 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252706 -3.4249653 -3.4190890 -3.4187905 -3.4179154 -3.4178471 -2.4775283 -2.0549629 -2.0548501 -2.0547005 -2.0545022 -2.0543856 -2.0535596 -2.0529858 -2.0529814 -2.0523910 -2.0523535 -1.0892989 -1.0859924 -1.0795379 -0.2950204 -0.2502893 0.1322149 0.1567829 0.2361274 0.2699428 0.2920844 0.3365750 0.3449029 0.3541986 0.3714108 0.4091898 0.4236467 0.4382748 0.4706588 0.5295543 0.5458824 0.5791144 0.7710209 0.7935212 0.8428119 0.8621031 0.8984131 0.9188601 0.9940488 1.0614352 1.0803357 1.1608193 1.2063584 1.2793435 1.3290804 1.3774068 1.4490903 1.5304484 1.5691261 1.6673327 1.6878676 1.7036502 1.7139940 1.7642482 1.8302962 1.8938920 1.9732940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1162.574 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1525.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 234.188 Mflops Seclr4(Backtransform (CPU)) : 0.020 312.500 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.33333 0.19048 52 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255827 -3.4253379 -3.4187369 -3.4184964 -3.4179062 -3.4178526 -2.4774703 -2.0549737 -2.0548628 -2.0547126 -2.0545009 -2.0543925 -2.0535564 -2.0529766 -2.0529673 -2.0524260 -2.0523730 -1.0890571 -1.0869513 -1.0794086 -0.2872039 -0.2488677 0.1355219 0.1476488 0.2397043 0.2731481 0.2892144 0.3403792 0.3432760 0.3516010 0.3622318 0.4124552 0.4298898 0.4417858 0.4623662 0.5058286 0.5370486 0.5642615 0.7752481 0.7952787 0.8620450 0.8779896 0.9024076 0.9242768 0.9619363 1.0177845 1.0520163 1.1710779 1.2425239 1.3066041 1.3794525 1.4068274 1.4752074 1.5670632 1.6141177 1.6581287 1.6870824 1.6887764 1.7338932 1.7477016 1.8498361 1.8887528 1.9581259 1.9748840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1173.771 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1540.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 357.235 Mflops Seclr4(Backtransform (CPU)) : 0.010 638.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.57143 0.38095 0.19048 53 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259063 -3.4253734 -3.4187084 -3.4181878 -3.4179370 -3.4178200 -2.4774400 -2.0549681 -2.0548767 -2.0547144 -2.0545107 -2.0544233 -2.0535486 -2.0529908 -2.0529679 -2.0524425 -2.0523741 -1.0885536 -1.0878198 -1.0793425 -0.2834005 -0.2479153 0.1392171 0.1429712 0.2387643 0.2764545 0.2873487 0.3380896 0.3414068 0.3547496 0.3566138 0.4195284 0.4357940 0.4418834 0.4623050 0.4822718 0.5310149 0.5587161 0.7758208 0.8102023 0.8644164 0.8993801 0.9089900 0.9306762 0.9379896 0.9743006 1.0365537 1.1765241 1.2621609 1.3398210 1.3943885 1.4438017 1.4809715 1.5588648 1.6236847 1.6538379 1.6801026 1.6968788 1.7802888 1.7914135 1.8256907 1.8859869 1.9359227 1.9651610 1.9751633 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.170 1549.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 274.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.85714 0.19048 54 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251146 -3.4245965 -3.4193282 -3.4188192 -3.4185453 -3.4172631 -2.4781245 -2.0547770 -2.0547423 -2.0546295 -2.0546030 -2.0545152 -2.0536612 -2.0533072 -2.0531782 -2.0523584 -2.0522922 -1.0840067 -1.0825427 -1.0810562 -0.3825256 -0.2563790 0.1171884 0.2290935 0.2468864 0.2531850 0.3092692 0.3106805 0.3352654 0.4101901 0.4167267 0.4541411 0.4574721 0.4630670 0.5321900 0.5625885 0.6319726 0.6991032 0.7364878 0.7858445 0.8264912 0.8620842 0.8851299 0.8905627 0.9368285 0.9891989 1.0972575 1.1132870 1.1543098 1.1712820 1.2291738 1.2804339 1.4245279 1.4776475 1.4960260 1.5236871 1.6025439 1.6307581 1.6622136 1.6978797 1.7520657 1.7844683 1.8939287 1.9218914 1.9899584 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1248.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 371.835 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.90476 0.19048 55 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252738 -3.4245789 -3.4193420 -3.4186590 -3.4185619 -3.4172477 -2.4781404 -2.0547604 -2.0547441 -2.0546413 -2.0546039 -2.0545148 -2.0536674 -2.0533134 -2.0531901 -2.0523547 -2.0523016 -1.0832277 -1.0830525 -1.0811012 -0.3847790 -0.2564823 0.1146879 0.2326485 0.2460930 0.2535578 0.3071232 0.3143210 0.3380534 0.4118389 0.4154951 0.4560758 0.4596455 0.4681316 0.5250303 0.5781288 0.6152753 0.7177590 0.7341534 0.7695192 0.8301210 0.8618344 0.8839503 0.8901821 0.9463686 0.9585144 1.1041152 1.1081972 1.1668289 1.1720802 1.2342735 1.2920026 1.4240838 1.4833459 1.4949744 1.5035422 1.6036720 1.6317308 1.6421161 1.6966850 1.7449641 1.8049645 1.8687825 1.9064754 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1470.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1556.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 267.282 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.23810 0.00000 0.23810 56 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243814 -3.4243184 -3.4196255 -3.4195613 -3.4184265 -3.4173718 -2.4780148 -2.0548321 -2.0547298 -2.0546278 -2.0545911 -2.0544976 -2.0536556 -2.0532980 -2.0531597 -2.0523732 -2.0523447 -1.0862001 -1.0821548 -1.0807584 -0.3654748 -0.2577425 0.1355645 0.2032848 0.2490384 0.2557892 0.2865353 0.3221821 0.3242529 0.4041408 0.4190755 0.4412135 0.4425082 0.4441991 0.5275732 0.5579183 0.6341595 0.6954489 0.7246254 0.8130320 0.8256816 0.8708259 0.8824234 0.8869989 0.9717966 1.0675419 1.0825684 1.1233717 1.1305255 1.1520431 1.1743504 1.3112274 1.4012265 1.4762843 1.4939571 1.5558916 1.5830261 1.6568292 1.7078499 1.7208740 1.8091970 1.8223463 1.9421269 1.9892413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1082.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1623.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 376.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.094 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.04762 0.23810 57 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244435 -3.4235111 -3.4204364 -3.4195163 -3.4183398 -3.4174532 -2.4779409 -2.0548473 -2.0547409 -2.0546552 -2.0545773 -2.0544615 -2.0536370 -2.0532626 -2.0531234 -2.0523776 -2.0523297 -1.0873403 -1.0821999 -1.0805556 -0.3538919 -0.2577184 0.1444220 0.1889758 0.2404631 0.2586945 0.2835288 0.3189212 0.3308014 0.4006392 0.4158494 0.4322290 0.4325028 0.4376257 0.5167221 0.5661871 0.6194331 0.6867936 0.7417450 0.8149674 0.8248564 0.8614330 0.8818572 0.9120664 0.9884791 1.0398458 1.0876752 1.1146899 1.1533839 1.1673602 1.1875555 1.3423529 1.3682872 1.4507564 1.5123972 1.5429017 1.5877405 1.6809289 1.7028537 1.7640004 1.8433399 1.8654311 1.9457257 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1248.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 268.866 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.09524 0.23810 58 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245527 -3.4225184 -3.4214427 -3.4194269 -3.4182370 -3.4175500 -2.4778534 -2.0548741 -2.0547822 -2.0546745 -2.0545927 -2.0544623 -2.0536369 -2.0532028 -2.0531042 -2.0523950 -2.0523264 -1.0883287 -1.0825545 -1.0803245 -0.3400367 -0.2576889 0.1470772 0.1817263 0.2269937 0.2624504 0.2876028 0.3146830 0.3396230 0.3932442 0.4073974 0.4238911 0.4275267 0.4310865 0.5102050 0.5648290 0.6015832 0.6699433 0.7586526 0.8082866 0.8373353 0.8577375 0.8821039 0.9266986 0.9965860 1.0096654 1.0918487 1.1113798 1.1798905 1.1943723 1.2502443 1.3214795 1.3790436 1.4052843 1.5079580 1.5642964 1.6085381 1.6709376 1.7513836 1.8133647 1.8576134 1.8914403 1.9321553 1.9613277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1207.791 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1585.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 363.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.14286 0.23810 59 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246694 -3.4225233 -3.4214569 -3.4193314 -3.4181268 -3.4176531 -2.4777604 -2.0549002 -2.0548020 -2.0546675 -2.0545649 -2.0544303 -2.0536115 -2.0531277 -2.0530686 -2.0523883 -2.0523199 -1.0890645 -1.0831734 -1.0800882 -0.3252645 -0.2575880 0.1407202 0.1806573 0.2193813 0.2660988 0.2931456 0.3133368 0.3469705 0.3810482 0.3981162 0.4177893 0.4226089 0.4294831 0.5038493 0.5583831 0.5851497 0.6462733 0.7641403 0.8044925 0.8519682 0.8577786 0.8821990 0.9090019 1.0017979 1.0257380 1.1043314 1.1172340 1.1914076 1.2386148 1.2788661 1.3043747 1.3907770 1.4091197 1.4945237 1.5898842 1.6423112 1.6824728 1.7960745 1.8098638 1.8307492 1.9013643 1.9177630 1.9692702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1202.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1682.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 275.886 Mflops Seclr4(Backtransform (CPU)) : 0.160 39.318 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.19048 0.23810 60 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247839 -3.4235833 -3.4204229 -3.4192377 -3.4180191 -3.4177544 -2.4776701 -2.0549388 -2.0548255 -2.0546928 -2.0545662 -2.0544230 -2.0536008 -2.0530750 -2.0530533 -2.0523891 -2.0523371 -1.0894828 -1.0839989 -1.0798692 -0.3111888 -0.2572539 0.1345723 0.1730067 0.2242816 0.2688527 0.2938881 0.3189168 0.3505155 0.3679404 0.3889749 0.4159655 0.4173052 0.4318847 0.4940018 0.5520972 0.5697239 0.6179890 0.7650992 0.8106260 0.8311259 0.8557205 0.8938491 0.9119454 1.0001458 1.0597176 1.1096924 1.1284940 1.1840256 1.2480999 1.2807146 1.3401497 1.4129550 1.4461202 1.5200156 1.6147705 1.6479863 1.7336061 1.7501883 1.7687435 1.8057599 1.9226447 1.9433926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1343.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1422.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 354.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 611.303 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.23810 0.23810 61 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248854 -3.4245270 -3.4195062 -3.4191545 -3.4179234 -3.4178440 -2.4775904 -2.0549557 -2.0548357 -2.0546859 -2.0545188 -2.0543832 -2.0535761 -2.0529971 -2.0529876 -2.0523505 -2.0523137 -1.0895559 -1.0849619 -1.0796840 -0.2994576 -0.2564449 0.1333416 0.1625734 0.2326411 0.2707085 0.2911571 0.3285218 0.3493518 0.3571591 0.3795991 0.4128082 0.4208493 0.4353822 0.4825353 0.5421158 0.5551416 0.5930271 0.7648412 0.8069344 0.8284003 0.8581512 0.9031853 0.9219845 0.9883477 1.0832735 1.0862522 1.1411850 1.1782200 1.2541836 1.3214683 1.3653098 1.4359150 1.5098934 1.5673157 1.6402206 1.6491444 1.7018081 1.7227831 1.7584031 1.7985992 1.9166598 1.9934028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 619 2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1129.413 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1581.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 255.029 Mflops Seclr4(Backtransform (CPU)) : 0.110 55.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.28571 0.23810 62 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252701 -3.4249657 -3.4190887 -3.4187890 -3.4179147 -3.4178477 -2.4775282 -2.0549381 -2.0548485 -2.0546934 -2.0545041 -2.0543812 -2.0535432 -2.0529906 -2.0529726 -2.0523768 -2.0523134 -1.0892972 -1.0859922 -1.0795451 -0.2912713 -0.2550762 0.1372763 0.1540498 0.2360069 0.2732811 0.2883594 0.3352458 0.3454905 0.3518597 0.3703535 0.4129127 0.4273191 0.4392912 0.4740145 0.5216737 0.5443372 0.5769256 0.7680883 0.7973619 0.8516395 0.8659323 0.9051945 0.9289491 0.9664792 1.0447399 1.0748214 1.1537538 1.2025006 1.2927236 1.3524871 1.3815370 1.4652663 1.5535860 1.5928586 1.6446179 1.6703596 1.6966380 1.7146597 1.7331387 1.8423852 1.8941587 1.9638921 1.9915831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1168.164 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1635.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 355.528 Mflops Seclr4(Backtransform (CPU)) : 0.010 636.798 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.57143 0.33333 0.23810 63 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257458 -3.4250174 -3.4190472 -3.4183336 -3.4179605 -3.4178001 -2.4774888 -2.0549662 -2.0548839 -2.0546994 -2.0545238 -2.0544113 -2.0535573 -2.0530031 -2.0529795 -2.0524001 -2.0523485 -1.0887495 -1.0870132 -1.0794602 -0.2868114 -0.2536326 0.1435543 0.1487593 0.2334087 0.2771965 0.2861650 0.3351599 0.3419225 0.3535925 0.3627898 0.4169648 0.4330328 0.4414926 0.4714119 0.5005555 0.5350030 0.5685840 0.7736303 0.8013438 0.8630166 0.8810763 0.9092116 0.9359771 0.9397091 1.0038263 1.0558818 1.1626453 1.2457941 1.3192138 1.3843920 1.3889418 1.4717649 1.5414389 1.6160338 1.6519628 1.6728738 1.7042952 1.7548403 1.7724742 1.8481136 1.8776811 1.9300447 1.9646750 1.9803706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1196.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1570.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 274.579 Mflops Seclr4(Backtransform (CPU)) : 0.120 53.918 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.61905 0.38095 0.23810 64 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259097 -3.4250348 -3.4190331 -3.4181780 -3.4179766 -3.4177838 -2.4774753 -2.0549848 -2.0548924 -2.0547070 -2.0545275 -2.0544298 -2.0535780 -2.0530119 -2.0529771 -2.0524562 -2.0523668 -1.0880692 -1.0878533 -1.0794317 -0.2854549 -0.2530034 0.1466680 0.1471043 0.2311062 0.2794946 0.2849312 0.3341333 0.3406410 0.3556426 0.3592600 0.4199753 0.4383758 0.4384707 0.4731071 0.4901568 0.5308204 0.5660364 0.7753315 0.8084072 0.8624670 0.8880033 0.9145530 0.9239158 0.9605033 0.9658545 1.0498331 1.1658242 1.2720398 1.3209875 1.3770932 1.4215931 1.4627417 1.5278815 1.6098984 1.6645806 1.6984314 1.7022690 1.7853850 1.7930487 1.8268484 1.8709140 1.9304699 1.9507811 1.9673669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.170 1556.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 379.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.80952 0.23810 65 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249560 -3.4242830 -3.4196485 -3.4189868 -3.4184895 -3.4173139 -2.4780684 -2.0547974 -2.0547283 -2.0546330 -2.0545944 -2.0545116 -2.0536635 -2.0533148 -2.0531724 -2.0523658 -2.0523221 -1.0850289 -1.0824386 -1.0809098 -0.3737611 -0.2577701 0.1275701 0.2165449 0.2504167 0.2546036 0.2946312 0.3150858 0.3302408 0.4070402 0.4184374 0.4482156 0.4489634 0.4538983 0.5420206 0.5450102 0.6299978 0.7000140 0.7278305 0.8062303 0.8204846 0.8631323 0.8878239 0.8941869 0.9534934 1.0369789 1.0844792 1.1065924 1.1424894 1.1540064 1.2151241 1.2929051 1.4083552 1.4789596 1.4964919 1.5431424 1.6052143 1.6512266 1.6797058 1.7214590 1.7534945 1.7999478 1.9243323 1.9569256 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1102.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1556.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 265.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.85714 0.23810 66 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252718 -3.4242493 -3.4196762 -3.4186707 -3.4185228 -3.4172836 -2.4780965 -2.0547805 -2.0547530 -2.0546393 -2.0546064 -2.0545154 -2.0536605 -2.0533048 -2.0531766 -2.0523599 -2.0522987 -1.0839567 -1.0830349 -1.0809904 -0.3780725 -0.2577887 0.1231325 0.2239046 0.2498745 0.2548354 0.3000513 0.3107813 0.3349840 0.4107163 0.4157770 0.4519984 0.4523493 0.4608243 0.5300048 0.5636798 0.6092346 0.7164825 0.7332399 0.7823795 0.8263480 0.8670754 0.8848020 0.8997274 0.9573237 0.9947040 1.0893508 1.0995271 1.1522029 1.1596080 1.2316097 1.3027897 1.4089622 1.4777336 1.5016605 1.5274604 1.6240677 1.6410928 1.6584573 1.6926781 1.7758681 1.7846622 1.8775713 1.9420647 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1230.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1520.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 374.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.086 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.00000 0.28571 67 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240407 -3.4239560 -3.4199948 -3.4199104 -3.4183453 -3.4174484 -2.4779502 -2.0548510 -2.0547357 -2.0546467 -2.0545803 -2.0544528 -2.0536354 -2.0532628 -2.0531317 -2.0524066 -2.0522971 -1.0873693 -1.0820365 -1.0805866 -0.3536611 -0.2600821 0.1456926 0.1873767 0.2431439 0.2586127 0.2840396 0.3175043 0.3307977 0.4001685 0.4186383 0.4318777 0.4326377 0.4388985 0.5205464 0.5683885 0.6313788 0.6800267 0.7375633 0.8083248 0.8238907 0.8621185 0.8840814 0.8894118 0.9958154 1.0475228 1.0936600 1.1272013 1.1433375 1.1603310 1.1878407 1.3486818 1.3698856 1.4603515 1.4857024 1.5461265 1.5841247 1.6868766 1.7087642 1.7558143 1.8465973 1.8697115 1.9406285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1236.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1623.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 254.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.04762 0.28571 68 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241018 -3.4230690 -3.4208883 -3.4198659 -3.4182501 -3.4175385 -2.4778806 -2.0548715 -2.0547616 -2.0546647 -2.0545739 -2.0544503 -2.0536342 -2.0532418 -2.0531191 -2.0523891 -2.0523147 -1.0884235 -1.0820879 -1.0803966 -0.3415380 -0.2608480 0.1491163 0.1764770 0.2330736 0.2620993 0.2887045 0.3118248 0.3402294 0.3961562 0.4124732 0.4234420 0.4236198 0.4334124 0.5155583 0.5728972 0.6224350 0.6657398 0.7531657 0.8070831 0.8250578 0.8544888 0.8782029 0.9158871 1.0094800 1.0167408 1.0852401 1.1118990 1.1670864 1.1770580 1.2441576 1.3398346 1.3841672 1.4281198 1.5072367 1.5317091 1.5879984 1.6954872 1.7267286 1.7968574 1.8564533 1.9119530 1.9288348 1.9601736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1196.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1570.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 352.617 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.09524 0.28571 69 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242132 -3.4220290 -3.4219408 -3.4197714 -3.4181421 -3.4176399 -2.4778028 -2.0548899 -2.0547669 -2.0546592 -2.0545599 -2.0544332 -2.0536110 -2.0531505 -2.0530847 -2.0523904 -2.0523202 -1.0892259 -1.0824532 -1.0801931 -0.3280590 -0.2617172 0.1432604 0.1743169 0.2260908 0.2662307 0.2938576 0.3088389 0.3490222 0.3866370 0.4032304 0.4161783 0.4205187 0.4292690 0.5128708 0.5674277 0.6083735 0.6468248 0.7601477 0.8032126 0.8425855 0.8590487 0.8736511 0.9228990 0.9928511 1.0139611 1.0909877 1.1116440 1.1810172 1.2221521 1.2851330 1.3102283 1.3964494 1.4330638 1.4876788 1.5657762 1.6134258 1.6894215 1.7620293 1.7998539 1.8342347 1.8933608 1.9380995 1.9560498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1202.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1682.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 256.932 Mflops Seclr4(Backtransform (CPU)) : 0.050 127.816 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.14286 0.28571 70 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243288 -3.4230218 -3.4209687 -3.4196741 -3.4180326 -3.4177440 -2.4777241 -2.0549293 -2.0547991 -2.0546841 -2.0545645 -2.0544269 -2.0536033 -2.0531096 -2.0530745 -2.0523941 -2.0523341 -1.0897002 -1.0830936 -1.0799978 -0.3147922 -0.2623983 0.1361377 0.1714885 0.2266175 0.2700530 0.2936464 0.3129189 0.3545696 0.3735034 0.3951943 0.4132395 0.4177345 0.4290824 0.5071671 0.5600983 0.5910607 0.6233649 0.7612985 0.8047580 0.8442341 0.8611801 0.8846396 0.9128270 0.9930957 1.0275014 1.1045275 1.1194433 1.1810634 1.2609961 1.2683912 1.3239054 1.4165391 1.4515311 1.5116103 1.5903819 1.6449134 1.6989031 1.7398264 1.7782594 1.7848990 1.9123211 1.9476525 1.9719373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1179.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 358.947 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.19048 0.28571 71 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244365 -3.4240337 -3.4199813 -3.4195830 -3.4179308 -3.4178411 -2.4776511 -2.0549521 -2.0548241 -2.0546792 -2.0545687 -2.0544184 -2.0535804 -2.0530557 -2.0530235 -2.0523813 -2.0523246 -1.0898078 -1.0839520 -1.0798269 -0.3035045 -0.2623736 0.1339060 0.1652609 0.2315509 0.2728638 0.2899956 0.3209991 0.3547553 0.3614927 0.3872711 0.4147499 0.4169508 0.4321182 0.4967527 0.5540296 0.5702659 0.6019942 0.7606536 0.8163332 0.8225926 0.8585588 0.8990924 0.9240097 0.9849390 1.0579459 1.1020215 1.1239673 1.1805081 1.2369738 1.2999724 1.3689705 1.4157129 1.5003685 1.5648941 1.6164651 1.6296186 1.6926865 1.7261997 1.7481997 1.7732538 1.9309363 1.9562990 1.9838966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 620 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1134.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1489.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 254.217 Mflops Seclr4(Backtransform (CPU)) : 0.040 153.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.52381 0.23810 0.28571 72 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248852 -3.4245269 -3.4195067 -3.4191543 -3.4179224 -3.4178439 -2.4775903 -2.0549451 -2.0548304 -2.0546658 -2.0545146 -2.0543754 -2.0535551 -2.0530030 -2.0529843 -2.0523598 -2.0523236 -1.0895548 -1.0849617 -1.0796908 -0.2956771 -0.2611670 0.1377338 0.1589333 0.2340045 0.2749033 0.2870668 0.3273985 0.3505802 0.3541305 0.3790316 0.4143582 0.4237929 0.4363576 0.4868989 0.5390034 0.5538783 0.5877426 0.7604585 0.8056567 0.8366235 0.8619246 0.9047073 0.9330036 0.9715789 1.0684548 1.0827685 1.1373140 1.1763850 1.2549338 1.3353154 1.3844213 1.4457851 1.5356634 1.5753888 1.6255260 1.6427974 1.7006437 1.7066681 1.7335697 1.8147533 1.9103059 1.9731871 1.9827788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1343.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1099.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 253.863 Mflops Seclr4(Backtransform (CPU)) : 0.010 630.710 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.28571 0.28571 73 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255008 -3.4245932 -3.4194513 -3.4185606 -3.4179814 -3.4177823 -2.4775469 -2.0549371 -2.0548568 -2.0546799 -2.0545268 -2.0544053 -2.0535483 -2.0530225 -2.0529922 -2.0523770 -2.0523400 -1.0889837 -1.0860498 -1.0795985 -0.2915423 -0.2591428 0.1458920 0.1544850 0.2303381 0.2776470 0.2854112 0.3290373 0.3452781 0.3533438 0.3709965 0.4164894 0.4302610 0.4398041 0.4824813 0.5189451 0.5428263 0.5787609 0.7648077 0.8003418 0.8563573 0.8690990 0.9049137 0.9373719 0.9538148 1.0342399 1.0751938 1.1492591 1.2017425 1.2996319 1.3475131 1.3891180 1.4592186 1.5281308 1.5915049 1.6328297 1.6491869 1.7116155 1.7490211 1.7605878 1.8426172 1.8857843 1.9258082 1.9682549 1.9850031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1185.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 301.646 Mflops Seclr4(Backtransform (CPU)) : 0.010 642.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.61905 0.33333 0.28571 74 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258235 -3.4246276 -3.4194229 -3.4182510 -3.4180137 -3.4177497 -2.4775242 -2.0549656 -2.0548905 -2.0546834 -2.0545337 -2.0544165 -2.0535835 -2.0530351 -2.0529962 -2.0523968 -2.0523591 -1.0881694 -1.0871244 -1.0795521 -0.2899902 -0.2576127 0.1509819 0.1548659 0.2244186 0.2810106 0.2837028 0.3281034 0.3422927 0.3553178 0.3651456 0.4194424 0.4354885 0.4395384 0.4818033 0.5086180 0.5332782 0.5741967 0.7702217 0.8026419 0.8642919 0.8728355 0.9116263 0.9254892 0.9623047 0.9963500 1.0654753 1.1561591 1.2471357 1.3034006 1.3664873 1.3899192 1.4494212 1.5035626 1.6036120 1.6562095 1.6880787 1.7179469 1.7660993 1.7691623 1.8517221 1.8677682 1.9294506 1.9354258 1.9765752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 529.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.76190 0.28571 75 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247297 -3.4239185 -3.4200205 -3.4192211 -3.4184205 -3.4173771 -2.4780053 -2.0548355 -2.0547249 -2.0546329 -2.0545804 -2.0545022 -2.0536479 -2.0533077 -2.0531627 -2.0523882 -2.0523112 -1.0861740 -1.0823208 -1.0807432 -0.3631945 -0.2595328 0.1386636 0.2017952 0.2505274 0.2567767 0.2828565 0.3222021 0.3241968 0.4026574 0.4194449 0.4409339 0.4410481 0.4457936 0.5310176 0.5535954 0.6283606 0.6895995 0.7318547 0.8125894 0.8217162 0.8564908 0.8869396 0.8961961 0.9730950 1.0611670 1.0860635 1.1149546 1.1432447 1.1490388 1.1988407 1.3172767 1.3864301 1.4581889 1.4970047 1.5533332 1.5984149 1.6784151 1.7063129 1.7229619 1.7904133 1.8391366 1.9456387 1.9899998 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 794.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 198.594 Mflops Seclr4(Backtransform (CPU)) : 0.210 31.208 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 1.09524 0.80952 0.28571 76 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251964 -3.4238695 -3.4200619 -3.4187562 -3.4184688 -3.4173324 -2.4780406 -2.0548187 -2.0547439 -2.0546283 -2.0545907 -2.0545137 -2.0536287 -2.0532971 -2.0531706 -2.0523769 -2.0522839 -1.0849649 -1.0829276 -1.0808460 -0.3692618 -0.2592144 0.1332996 0.2125950 0.2534993 0.2565866 0.2845850 0.3160109 0.3300632 0.4064612 0.4171130 0.4450081 0.4467150 0.4530951 0.5363872 0.5481290 0.6100290 0.6994738 0.7402199 0.7982194 0.8218653 0.8607697 0.8911759 0.9074769 0.9640174 1.0399701 1.0792147 1.0976578 1.1400440 1.1541263 1.2312858 1.3113137 1.3921887 1.4546808 1.5089990 1.5502797 1.6167461 1.6576593 1.6951018 1.7207269 1.7499841 1.8265544 1.9042417 1.9706578 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) : 0.5 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1788.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1166.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 88.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.640 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 4.3 K= 1.14286 0.85714 0.28571 77 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253566 -3.4238525 -3.4200765 -3.4185978 -3.4184862 -3.4173174 -2.4780528 -2.0548094 -2.0547995 -2.0546360 -2.0545978 -2.0545144 -2.0536669 -2.0533236 -2.0531696 -2.0523750 -2.0523171 -1.0840073 -1.0836754 -1.0808825 -0.3713417 -0.2591120 0.1313638 0.2164034 0.2544528 0.2565483 0.2857391 0.3135955 0.3325671 0.4106878 0.4134538 0.4463338 0.4487726 0.4557173 0.5298611 0.5597876 0.5955699 0.7053241 0.7476261 0.7833344 0.8257920 0.8734437 0.8825360 0.9071643 0.9790852 1.0119564 1.0808509 1.0923459 1.1376775 1.1605330 1.2350760 1.3214501 1.3906614 1.4594520 1.5125837 1.5501282 1.6287448 1.6315199 1.6733291 1.7172989 1.7828648 1.8187752 1.8627899 1.9643461 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 492.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 127.864 Mflops Seclr4(Backtransform (CPU)) : 0.120 53.763 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.3 K= 0.33333 0.00000 0.33333 78 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236539 -3.4235503 -3.4204088 -3.4203052 -3.4182543 -3.4175352 -2.4778899 -2.0548786 -2.0547578 -2.0546613 -2.0545582 -2.0544436 -2.0536317 -2.0532285 -2.0531187 -2.0523603 -2.0523165 -1.0884556 -1.0819265 -1.0804261 -0.3411323 -0.2632757 0.1514773 0.1725178 0.2371247 0.2622255 0.2886269 0.3102805 0.3404057 0.3965556 0.4160022 0.4207860 0.4235408 0.4349881 0.5208492 0.5746932 0.6350631 0.6582188 0.7509702 0.8028752 0.8197694 0.8463670 0.8898121 0.8924266 1.0184234 1.0257896 1.0917628 1.1162621 1.1662615 1.1673500 1.2429690 1.3416757 1.3848339 1.4406789 1.4848069 1.5260249 1.5897259 1.7109998 1.7302169 1.7827626 1.8498843 1.9245700 1.9249601 1.9601382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 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) : 0.4 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 2093.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1141.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 531.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 0.9 K= 0.38095 0.04762 0.33333 79 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237112 -3.4226020 -3.4213632 -3.4202612 -3.4181522 -3.4176320 -2.4778299 -2.0548826 -2.0547572 -2.0546782 -2.0545634 -2.0544295 -2.0536255 -2.0531655 -2.0530997 -2.0523699 -2.0523257 -1.0893286 -1.0819928 -1.0802628 -0.3292526 -0.2650503 0.1459426 0.1679565 0.2323295 0.2662939 0.2949929 0.3049234 0.3504238 0.3918770 0.4070942 0.4149787 0.4152588 0.4305612 0.5210966 0.5747265 0.6308704 0.6424444 0.7573637 0.8008985 0.8313346 0.8396590 0.8806890 0.9174457 0.9953145 1.0288134 1.0847598 1.1065331 1.1759620 1.2059783 1.2707100 1.3321367 1.3998920 1.4528838 1.4822643 1.5381864 1.5937119 1.7123906 1.7455345 1.7858632 1.8356284 1.8876345 1.9484923 1.9505664 1.9875830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1456.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 272.918 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.42857 0.09524 0.33333 80 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238233 -3.4224397 -3.4215388 -3.4201632 -3.4180425 -3.4177365 -2.4777664 -2.0549055 -2.0547580 -2.0546697 -2.0545541 -2.0544309 -2.0536080 -2.0531340 -2.0530804 -2.0523657 -2.0523356 -1.0898704 -1.0823803 -1.0801002 -0.3171924 -0.2667635 0.1376873 0.1671162 0.2314925 0.2709150 0.2943894 0.3073909 0.3583175 0.3801860 0.3996842 0.4101187 0.4138414 0.4284115 0.5204751 0.5676619 0.6169897 0.6230071 0.7579771 0.8010608 0.8458214 0.8489092 0.8792383 0.9232365 0.9734209 1.0310816 1.0945472 1.1130188 1.1774647 1.2452685 1.2846769 1.3079208 1.4198186 1.4589621 1.5090035 1.5763681 1.6231136 1.6932732 1.7315026 1.7565148 1.7971011 1.8966885 1.9453235 1.9564759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1627.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1109.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 199.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 625.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.47619 0.14286 0.33333 81 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239339 -3.4234954 -3.4205017 -3.4200666 -3.4179359 -3.4178388 -2.4777050 -2.0549260 -2.0547869 -2.0546682 -2.0545602 -2.0544163 -2.0535933 -2.0530786 -2.0530472 -2.0523642 -2.0523391 -1.0900309 -1.0830512 -1.0799535 -0.3068393 -0.2676132 0.1342094 0.1645792 0.2333497 0.2752897 0.2891972 0.3143477 0.3606623 0.3671676 0.3935931 0.4119521 0.4135369 0.4297102 0.5133193 0.5623263 0.5923847 0.6065503 0.7577164 0.8072194 0.8354789 0.8602850 0.8864109 0.9259034 0.9746640 1.0389934 1.1079394 1.1167095 1.1728345 1.2569198 1.2746160 1.3463746 1.4049272 1.5037645 1.5590673 1.6046777 1.6255263 1.6808730 1.6961301 1.7400840 1.7819409 1.9010640 1.9503477 1.9735663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1415.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 493.624 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.014 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.19048 0.33333 82 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244364 -3.4240326 -3.4199810 -3.4195828 -3.4179295 -3.4178408 -2.4776510 -2.0549321 -2.0548148 -2.0546486 -2.0545333 -2.0543952 -2.0535590 -2.0530539 -2.0530109 -2.0523702 -2.0523236 -1.0898066 -1.0839514 -1.0798331 -0.3000253 -0.2666348 0.1372548 0.1613031 0.2340238 0.2781947 0.2852214 0.3197944 0.3562496 0.3584915 0.3871865 0.4143278 0.4193988 0.4335137 0.5020386 0.5563991 0.5659876 0.5954748 0.7562780 0.8163727 0.8226437 0.8626935 0.8972724 0.9310432 0.9785199 1.0582598 1.0898152 1.1263613 1.1855827 1.2262703 1.3073683 1.3953485 1.4096013 1.5232070 1.5686887 1.6132453 1.6211219 1.6874346 1.7094264 1.7327131 1.7976682 1.9118814 1.9504300 1.9682738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 2.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 930.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 454.093 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.355 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 1.0 K= 0.57143 0.23810 0.33333 83 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251777 -3.4241105 -3.4199134 -3.4188632 -3.4180013 -3.4177670 -2.4776090 -2.0549284 -2.0548495 -2.0546601 -2.0545383 -2.0544073 -2.0535581 -2.0530524 -2.0529968 -2.0523469 -2.0523183 -1.0892345 -1.0850136 -1.0797461 -0.2970757 -0.2639952 0.1460568 0.1588277 0.2298231 0.2783876 0.2851873 0.3218746 0.3487046 0.3562096 0.3800480 0.4165839 0.4272719 0.4376949 0.4943868 0.5369727 0.5544872 0.5874263 0.7568008 0.8047925 0.8407544 0.8686047 0.8992650 0.9333981 0.9721342 1.0554412 1.0848959 1.1402856 1.1764889 1.2561267 1.3252044 1.3973827 1.4416519 1.5115770 1.5614993 1.6127266 1.6298107 1.7093774 1.7485171 1.7616102 1.8311924 1.8803189 1.9403689 1.9663844 1.9935025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1238.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 559.713 Mflops Seclr4(Backtransform (CPU)) : 0.010 640.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.28571 0.33333 84 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256511 -3.4241606 -3.4198704 -3.4184069 -3.4180472 -3.4177194 -2.4775825 -2.0549338 -2.0548624 -2.0546601 -2.0545406 -2.0544170 -2.0535708 -2.0530665 -2.0530079 -2.0523868 -2.0523555 -1.0883863 -1.0861568 -1.0796933 -0.2963762 -0.2614170 0.1544665 0.1606744 0.2210114 0.2789576 0.2859590 0.3213928 0.3438199 0.3567522 0.3731577 0.4194766 0.4331712 0.4395117 0.4916527 0.5255639 0.5426473 0.5821617 0.7615978 0.8002910 0.8555011 0.8711946 0.9016193 0.9295275 0.9693720 1.0297114 1.0793485 1.1504495 1.2034497 1.2938927 1.3163826 1.3987849 1.4311845 1.4892024 1.5961048 1.6213107 1.6578901 1.7233956 1.7669964 1.7739726 1.8410013 1.8846744 1.9038078 1.9458857 1.9865999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 985.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 149.389 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.417 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.66667 0.33333 0.33333 85 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258136 -3.4241777 -3.4198557 -3.4182494 -3.4180631 -3.4177024 -2.4775734 -2.0549455 -2.0548671 -2.0546515 -2.0545345 -2.0544176 -2.0535804 -2.0530620 -2.0530111 -2.0523879 -2.0523557 -1.0875084 -1.0871323 -1.0796756 -0.2963253 -0.2603984 0.1550380 0.1661570 0.2153881 0.2796512 0.2860289 0.3208667 0.3420553 0.3579191 0.3697761 0.4208850 0.4368004 0.4383916 0.4902964 0.5277659 0.5326579 0.5802671 0.7650649 0.7991521 0.8624536 0.8688145 0.9101038 0.9159856 0.9918656 0.9978436 1.0762939 1.1543332 1.2401476 1.2671139 1.3418682 1.3872618 1.4291761 1.4706310 1.6027307 1.6669700 1.7008628 1.7100468 1.7243101 1.7579281 1.8652275 1.8779944 1.9226933 1.9320610 1.9888030 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1087.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 205.852 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.71429 0.33333 86 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244438 -3.4235113 -3.4204368 -3.4195159 -3.4183402 -3.4174534 -2.4779408 -2.0548613 -2.0547578 -2.0546479 -2.0545723 -2.0544604 -2.0536382 -2.0532711 -2.0531325 -2.0523820 -2.0523185 -1.0873394 -1.0822001 -1.0805719 -0.3513234 -0.2618385 0.1484991 0.1857730 0.2441272 0.2596305 0.2819439 0.3171694 0.3307250 0.3979859 0.4180890 0.4325621 0.4326268 0.4402152 0.5246483 0.5625547 0.6288533 0.6708267 0.7436307 0.8080320 0.8221131 0.8528979 0.8764029 0.9020293 0.9946603 1.0436269 1.0990862 1.1195584 1.1606065 1.1732754 1.1983095 1.3482957 1.3629739 1.4262609 1.4969690 1.5476779 1.5996093 1.6975701 1.7283358 1.7493917 1.8347436 1.8639104 1.9517263 1.9991514 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) : 0.5 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) : 0.1 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)) : 0.010 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 474.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 267.607 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.76190 0.33333 87 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250491 -3.4234486 -3.4204916 -3.4189135 -3.4184019 -3.4173943 -2.4779777 -2.0548507 -2.0547525 -2.0546324 -2.0545821 -2.0544711 -2.0536232 -2.0532765 -2.0531493 -2.0523656 -2.0522972 -1.0860985 -1.0828023 -1.0806815 -0.3587203 -0.2608762 0.1438718 0.1992265 0.2511359 0.2591829 0.2760000 0.3222347 0.3242917 0.4005728 0.4171001 0.4389682 0.4399689 0.4464819 0.5334961 0.5462723 0.6126593 0.6800122 0.7475888 0.8108666 0.8178858 0.8470464 0.8944944 0.9132135 0.9719563 1.0571660 1.0889250 1.1042409 1.1456826 1.1609945 1.2284015 1.3258866 1.3753364 1.4188986 1.5119249 1.5618688 1.6166906 1.6810149 1.7279514 1.7401682 1.7627590 1.8571267 1.9370504 1.9642463 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1379.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 222.628 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.80952 0.33333 88 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253662 -3.4234148 -3.4205206 -3.4185991 -3.4184354 -3.4173631 -2.4779971 -2.0548271 -2.0547962 -2.0546243 -2.0545905 -2.0544766 -2.0536432 -2.0532942 -2.0531558 -2.0523486 -2.0523138 -1.0848757 -1.0836810 -1.0807407 -0.3625980 -0.2604034 0.1410344 0.2070126 0.2567094 0.2599185 0.2713514 0.3178586 0.3281518 0.4055140 0.4129565 0.4409384 0.4440781 0.4503679 0.5316028 0.5497400 0.5937147 0.6867731 0.7574929 0.7902192 0.8232298 0.8657678 0.8903535 0.9131858 0.9856150 1.0483566 1.0713015 1.0919163 1.1378576 1.1626680 1.2425567 1.3320347 1.3717760 1.4291559 1.5219548 1.5754982 1.6276195 1.6444015 1.6845526 1.7531256 1.7781239 1.8619240 1.8767080 1.9410014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1141.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 478.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 1.0 K= 0.38095 0.00000 0.38095 89 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232278 -3.4231089 -3.4208570 -3.4207383 -3.4181552 -3.4176297 -2.4778392 -2.0548806 -2.0547576 -2.0546792 -2.0545598 -2.0544450 -2.0536272 -2.0531741 -2.0531008 -2.0523595 -2.0523268 -1.0893636 -1.0818345 -1.0802905 -0.3287466 -0.2674158 0.1488005 0.1629752 0.2366460 0.2665681 0.2950669 0.3029231 0.3508690 0.3938420 0.4092950 0.4121349 0.4145907 0.4317464 0.5282584 0.5764859 0.6335605 0.6448586 0.7561790 0.7971021 0.8265121 0.8277034 0.8945542 0.8950261 1.0049305 1.0367106 1.0936986 1.1025114 1.1881334 1.1895643 1.2632332 1.3390726 1.3994021 1.4582565 1.4753829 1.5232149 1.5968864 1.7196809 1.7618898 1.7691288 1.8344216 1.8863873 1.9486238 1.9489157 1.9665874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1256.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 471.811 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.42857 0.04762 0.38095 90 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232817 -3.4221210 -3.4218511 -3.4206947 -3.4180489 -3.4177326 -2.4777935 -2.0548999 -2.0547706 -2.0546840 -2.0545600 -2.0544323 -2.0536223 -2.0531429 -2.0531026 -2.0523763 -2.0523425 -1.0899790 -1.0819248 -1.0801673 -0.3182176 -0.2700836 0.1392913 0.1623930 0.2366843 0.2711393 0.2956305 0.3029051 0.3610441 0.3874209 0.4007187 0.4076440 0.4092838 0.4286172 0.5324233 0.5739376 0.6170423 0.6425206 0.7556680 0.7976500 0.8225279 0.8438649 0.8848533 0.9161733 0.9778654 1.0405418 1.0917737 1.1050429 1.1826471 1.2328053 1.2594684 1.3277973 1.4256146 1.4554710 1.5164186 1.5564817 1.6029635 1.6991830 1.7253909 1.7592783 1.7988354 1.8899304 1.9341829 1.9514159 1.9963043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 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) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 408.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 149.354 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.8 K= 0.47619 0.09524 0.38095 91 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233912 -3.4229267 -3.4210570 -3.4205952 -3.4179397 -3.4178374 -2.4777473 -2.0548923 -2.0547765 -2.0546741 -2.0545533 -2.0544193 -2.0535929 -2.0531160 -2.0530603 -2.0523693 -2.0523432 -1.0902064 -1.0823422 -1.0800536 -0.3092192 -0.2718041 0.1345567 0.1618072 0.2371759 0.2763829 0.2894438 0.3089459 0.3665391 0.3738834 0.3974159 0.4074521 0.4089488 0.4284726 0.5310678 0.5683583 0.6005384 0.6243949 0.7553163 0.8011841 0.8375148 0.8460567 0.8857907 0.9318888 0.9538108 1.0421963 1.1067806 1.1142368 1.1658433 1.2561035 1.2896120 1.3051956 1.4022516 1.5099056 1.5509281 1.5997109 1.6321076 1.6530361 1.6761073 1.7335275 1.8053510 1.8805084 1.9219650 1.9813739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 567.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 325.521 Mflops Seclr4(Backtransform (CPU)) : 0.010 625.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.52381 0.14286 0.38095 92 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239348 -3.4234949 -3.4205016 -3.4200666 -3.4179358 -3.4178386 -2.4777049 -2.0549158 -2.0547900 -2.0546626 -2.0545593 -2.0544087 -2.0535847 -2.0530887 -2.0530449 -2.0523642 -2.0523382 -1.0900301 -1.0830513 -1.0799593 -0.3039551 -0.2710896 0.1364898 0.1610811 0.2361480 0.2817079 0.2834286 0.3131895 0.3614662 0.3652339 0.3937901 0.4115856 0.4144060 0.4312780 0.5199632 0.5673179 0.5797611 0.6058768 0.7545312 0.8109544 0.8285226 0.8596496 0.8840604 0.9339442 0.9683328 1.0445864 1.1017752 1.1239569 1.1739857 1.2459099 1.2805344 1.3605122 1.3970985 1.5168451 1.5711496 1.6066197 1.6094842 1.6729693 1.7009285 1.7244602 1.8063853 1.8912799 1.9263027 1.9634775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1449.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 497.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.57143 0.19048 0.38095 93 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247838 -3.4235824 -3.4204229 -3.4192376 -3.4180188 -3.4177538 -2.4776699 -2.0549399 -2.0548218 -2.0546495 -2.0545510 -2.0544221 -2.0535773 -2.0530770 -2.0530180 -2.0523555 -2.0523430 -1.0894801 -1.0839978 -1.0798894 -0.3027952 -0.2679365 0.1448872 0.1608838 0.2314881 0.2787204 0.2861833 0.3148488 0.3517437 0.3621231 0.3887154 0.4155778 0.4238062 0.4355430 0.5080023 0.5538978 0.5679926 0.5949185 0.7533271 0.8127278 0.8261209 0.8683394 0.8909741 0.9274785 0.9874592 1.0470995 1.0872863 1.1398575 1.1910971 1.2181129 1.3014025 1.3923836 1.4144148 1.4909500 1.5478164 1.5946239 1.6270849 1.6975678 1.7411284 1.7681155 1.8258820 1.8788867 1.9274300 1.9575082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1470.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 463.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 644.962 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.61905 0.23810 0.38095 94 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253971 -3.4236461 -3.4203659 -3.4186419 -3.4180786 -3.4176925 -2.4776449 -2.0549283 -2.0548465 -2.0546485 -2.0545496 -2.0544253 -2.0535810 -2.0531015 -2.0530187 -2.0523886 -2.0523501 -1.0886230 -1.0851126 -1.0798434 -0.3036301 -0.2644506 0.1559829 0.1634944 0.2218786 0.2766436 0.2887347 0.3145929 0.3447440 0.3611397 0.3824019 0.4196250 0.4310368 0.4388087 0.5018217 0.5374755 0.5607837 0.5888309 0.7549876 0.8029371 0.8393228 0.8774972 0.8904559 0.9297681 0.9805589 1.0491226 1.0859439 1.1538463 1.1783700 1.2536784 1.2966482 1.3950403 1.4122348 1.4771525 1.5626394 1.6085783 1.6317276 1.7130065 1.7809322 1.7954022 1.8253875 1.8653430 1.9174738 1.9649124 1.9725510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.800 88.878 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 195.183 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 4.5 K= 0.66667 0.28571 0.38095 95 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257184 -3.4236795 -3.4203359 -3.4183313 -3.4181095 -3.4176602 -2.4776319 -2.0549294 -2.0548390 -2.0546365 -2.0545518 -2.0544173 -2.0535732 -2.0530879 -2.0530258 -2.0523904 -2.0523648 -1.0875677 -1.0862930 -1.0798209 -0.3044881 -0.2623715 0.1587991 0.1749984 0.2100406 0.2766011 0.2893478 0.3140411 0.3408486 0.3622946 0.3768930 0.4222958 0.4353045 0.4396106 0.4991697 0.5334987 0.5514812 0.5858943 0.7594275 0.7963653 0.8498558 0.8775534 0.8987948 0.9169335 0.9940815 1.0278328 1.0830772 1.1608938 1.2063274 1.2574270 1.2937321 1.3843097 1.4103056 1.4516092 1.6086569 1.6365280 1.6728813 1.7089497 1.7335824 1.7501846 1.8603982 1.8949366 1.9011145 1.9410269 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1592.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 522.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.38095 96 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241016 -3.4230688 -3.4208881 -3.4198656 -3.4182499 -3.4175384 -2.4778805 -2.0548779 -2.0547588 -2.0546468 -2.0545510 -2.0544325 -2.0536274 -2.0532193 -2.0531013 -2.0523791 -2.0523147 -1.0884222 -1.0820874 -1.0804100 -0.3388038 -0.2648790 0.1543915 0.1700441 0.2382796 0.2632792 0.2875152 0.3098478 0.3401294 0.3936338 0.4139822 0.4235884 0.4238912 0.4364250 0.5255738 0.5682980 0.6330816 0.6484486 0.7537196 0.8026710 0.8197646 0.8487231 0.8685030 0.9075815 1.0139011 1.0248065 1.0956509 1.1256324 1.1692884 1.1902486 1.2456270 1.3317549 1.3831907 1.4144619 1.4852596 1.5389896 1.6053725 1.7146416 1.7507357 1.7752878 1.8410589 1.9042131 1.9357953 1.9675343 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1169.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 255.980 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.71429 0.38095 97 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248330 -3.4229946 -3.4209554 -3.4191387 -3.4183241 -3.4174671 -2.4779133 -2.0548626 -2.0547647 -2.0546394 -2.0545657 -2.0544400 -2.0536259 -2.0532584 -2.0531129 -2.0523714 -2.0523287 -1.0872529 -1.0826741 -1.0805110 -0.3469511 -0.2629560 0.1528606 0.1843235 0.2418168 0.2618837 0.2795348 0.3166530 0.3307564 0.3942543 0.4144256 0.4322662 0.4335885 0.4415187 0.5275516 0.5526377 0.6161340 0.6585728 0.7548818 0.8085089 0.8250714 0.8361629 0.8869072 0.9179410 0.9861754 1.0394217 1.1002086 1.1177006 1.1718563 1.1890080 1.2271788 1.3367883 1.3717121 1.3834632 1.5071951 1.5613346 1.6217843 1.7043287 1.7369350 1.7708225 1.8071037 1.8575613 1.9619463 1.9720804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.5 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1213.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 283.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.76190 0.38095 98 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253004 -3.4229465 -3.4209987 -3.4186754 -3.4183716 -3.4174206 -2.4779344 -2.0548314 -2.0547855 -2.0546121 -2.0545764 -2.0544427 -2.0536021 -2.0532519 -2.0531152 -2.0523500 -2.0523049 -1.0859831 -1.0835535 -1.0805784 -0.3522174 -0.2617946 0.1507430 0.1959914 0.2471128 0.2622383 0.2715328 0.3211297 0.3247344 0.3976109 0.4115557 0.4369894 0.4382151 0.4460355 0.5308102 0.5435226 0.5970991 0.6655549 0.7625587 0.7976598 0.8207535 0.8521806 0.8997441 0.9191961 0.9832525 1.0540473 1.0838755 1.1086743 1.1501371 1.1757317 1.2508982 1.3306928 1.3629664 1.3966201 1.5237565 1.5859648 1.6356462 1.6740848 1.7061001 1.7663809 1.7896868 1.8686197 1.9083608 1.9476391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 936.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 211.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.0 K= 1.19048 0.80952 0.38095 99 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254614 -3.4229301 -3.4210144 -3.4185174 -3.4183885 -3.4174048 -2.4779417 -2.0548377 -2.0548188 -2.0546122 -2.0545963 -2.0544589 -2.0536343 -2.0532809 -2.0531538 -2.0523617 -2.0523450 -1.0849327 -1.0844672 -1.0806024 -0.3540354 -0.2614109 0.1498890 0.2002943 0.2509584 0.2632326 0.2663886 0.3204078 0.3248797 0.4017338 0.4074500 0.4375365 0.4403347 0.4475639 0.5289677 0.5466408 0.5866136 0.6684652 0.7700021 0.7848619 0.8223654 0.8746763 0.8849184 0.9147059 1.0101910 1.0515225 1.0600930 1.1048649 1.1506942 1.1689706 1.2552931 1.3388672 1.3507728 1.4090636 1.5391498 1.6075853 1.6398759 1.6406400 1.6703363 1.7790798 1.8129902 1.8606211 1.8985308 1.9101529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1031.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 388.507 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.42857 0.00000 0.42857 100 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227727 -3.4226422 -3.4213283 -3.4211983 -3.4180508 -3.4177309 -2.4778027 -2.0548922 -2.0547579 -2.0546850 -2.0545389 -2.0544211 -2.0536238 -2.0531518 -2.0530993 -2.0523676 -2.0523348 -1.0900158 -1.0817679 -1.0801924 -0.3177779 -0.2721931 0.1407409 0.1591209 0.2402323 0.2713735 0.2959548 0.3007113 0.3620068 0.3925926 0.3975169 0.4061961 0.4089091 0.4291723 0.5418113 0.5760391 0.6078194 0.6566293 0.7546321 0.7932417 0.8104071 0.8420716 0.8950397 0.8969577 0.9891896 1.0435092 1.0919943 1.1086743 1.1983454 1.2121410 1.2514226 1.3355376 1.4249027 1.4510785 1.5275399 1.5358916 1.6046438 1.6997451 1.7206566 1.7752988 1.7968285 1.8874525 1.9322959 1.9407732 1.9800461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1066.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 97.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.6 K= 0.47619 0.04762 0.42857 101 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228207 -3.4223406 -3.4216350 -3.4211561 -3.4179424 -3.4178365 -2.4777744 -2.0548911 -2.0547666 -2.0546788 -2.0545369 -2.0544109 -2.0536034 -2.0531261 -2.0530819 -2.0523706 -2.0523510 -1.0903181 -1.0818888 -1.0801179 -0.3104815 -0.2746870 0.1350313 0.1588389 0.2412486 0.2759059 0.2903777 0.3053333 0.3714843 0.3809611 0.3963790 0.4028982 0.4065440 0.4278161 0.5477880 0.5728742 0.5937711 0.6510040 0.7534213 0.7973921 0.8095795 0.8525072 0.8889395 0.9122471 0.9681674 1.0444336 1.0946466 1.1212937 1.1729467 1.2493524 1.2577838 1.3189410 1.4025030 1.5145765 1.5405782 1.5964640 1.6221409 1.6401885 1.6690319 1.7406827 1.8205929 1.8714032 1.9076478 1.9811966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1635.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 244.094 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.52381 0.09524 0.42857 102 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233917 -3.4229262 -3.4210575 -3.4205952 -3.4179402 -3.4178373 -2.4777473 -2.0549070 -2.0547806 -2.0546722 -2.0545430 -2.0544055 -2.0535922 -2.0531021 -2.0530566 -2.0523687 -2.0523493 -1.0902058 -1.0823421 -1.0800580 -0.3071628 -0.2742532 0.1359355 0.1593036 0.2395922 0.2795670 0.2866027 0.3081004 0.3667114 0.3729835 0.3976013 0.4074347 0.4090572 0.4296208 0.5397237 0.5723885 0.5832312 0.6285331 0.7536460 0.8033529 0.8315450 0.8434755 0.8835375 0.9355835 0.9520261 1.0453881 1.1072880 1.1309047 1.1544496 1.2600859 1.2858326 1.3086208 1.3946672 1.5137732 1.5636947 1.5982956 1.6145272 1.6591404 1.6862751 1.7203828 1.8325989 1.8744256 1.8955164 1.9695640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1031.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 294.849 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.57143 0.14286 0.42857 103 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243284 -3.4230213 -3.4209688 -3.4196741 -3.4180324 -3.4177435 -2.4777239 -2.0549222 -2.0548102 -2.0546331 -2.0545350 -2.0544058 -2.0535993 -2.0531153 -2.0530668 -2.0523803 -2.0523386 -1.0896978 -1.0830934 -1.0800150 -0.3081188 -0.2708204 0.1434630 0.1606793 0.2346895 0.2774596 0.2887935 0.3088311 0.3550000 0.3696361 0.3958191 0.4131338 0.4194026 0.4335888 0.5239119 0.5647376 0.5805229 0.6075699 0.7531734 0.8132039 0.8244568 0.8621209 0.8763930 0.9286893 0.9839685 1.0365241 1.0929672 1.1446962 1.1782347 1.2383055 1.2774769 1.3521333 1.4039863 1.4722519 1.5423595 1.5802112 1.6381657 1.6797294 1.7313212 1.7713359 1.8310940 1.8706535 1.9174425 1.9409402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1022.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 115.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 636.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.61905 0.19048 0.42857 104 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250671 -3.4230957 -3.4208981 -3.4189520 -3.4181049 -3.4176698 -2.4777059 -2.0549117 -2.0548034 -2.0546351 -2.0545576 -2.0544093 -2.0535714 -2.0531172 -2.0530310 -2.0523558 -2.0523316 -1.0888548 -1.0840867 -1.0799883 -0.3108415 -0.2667682 0.1555490 0.1637347 0.2259213 0.2745312 0.2913413 0.3086572 0.3458182 0.3675678 0.3915662 0.4191181 0.4285783 0.4377035 0.5125973 0.5482900 0.5807232 0.5953583 0.7533126 0.8097962 0.8252803 0.8714812 0.8864885 0.9261812 0.9945908 1.0366929 1.0887329 1.1608854 1.1942068 1.2123498 1.2833935 1.3763047 1.3894622 1.4620424 1.5290446 1.5935477 1.6399324 1.6936900 1.7850489 1.8090554 1.8231413 1.8622561 1.9135939 1.9514274 1.9936645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.5 Time for alm (hns) : 0.0 Time 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 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 471.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 383.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.66667 0.23810 0.42857 105 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255390 -3.4231433 -3.4208535 -3.4184933 -3.4181514 -3.4176228 -2.4776946 -2.0549200 -2.0548089 -2.0546178 -2.0545701 -2.0544173 -2.0535841 -2.0531300 -2.0530390 -2.0523895 -2.0523602 -1.0877748 -1.0852460 -1.0799744 -0.3131749 -0.2638907 0.1615750 0.1763751 0.2128842 0.2735631 0.2912712 0.3089815 0.3396160 0.3681125 0.3858775 0.4235602 0.4337510 0.4402426 0.5079708 0.5378126 0.5748200 0.5911812 0.7563516 0.7979455 0.8359073 0.8831092 0.8880365 0.9215298 0.9934963 1.0469779 1.0830988 1.1771751 1.1825435 1.2417047 1.2573771 1.3707327 1.3866826 1.4430048 1.5729053 1.6285540 1.6447281 1.7060799 1.7534368 1.7652369 1.8366966 1.8800859 1.9228485 1.9570581 1.9993589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1250.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.420 97.484 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 3.7 K= 0.71429 0.28571 0.42857 106 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257007 -3.4231607 -3.4208381 -3.4183355 -3.4181670 -3.4176063 -2.4776908 -2.0548950 -2.0548328 -2.0546218 -2.0545568 -2.0544078 -2.0535752 -2.0531581 -2.0530397 -2.0523922 -2.0523504 -1.0867684 -1.0862763 -1.0799699 -0.3140564 -0.2628791 0.1624922 0.1907476 0.1998121 0.2736075 0.2906483 0.3092963 0.3373639 0.3693557 0.3825390 0.4252106 0.4352958 0.4410652 0.5067592 0.5353141 0.5709787 0.5902859 0.7593554 0.7916134 0.8422695 0.8866498 0.8965737 0.9048941 1.0176167 1.0267175 1.0811811 1.1822434 1.2049174 1.2214566 1.2599980 1.3554671 1.4052257 1.4207017 1.6281817 1.6408425 1.6722430 1.6914439 1.6956049 1.7391393 1.8643239 1.8730348 1.9278900 1.9405672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1666.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1087.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 264.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.61905 0.42857 107 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237117 -3.4226021 -3.4213629 -3.4202611 -3.4181518 -3.4176325 -2.4778298 -2.0548859 -2.0547703 -2.0546571 -2.0545489 -2.0544280 -2.0536240 -2.0531690 -2.0530923 -2.0523580 -2.0523263 -1.0893274 -1.0819928 -1.0802734 -0.3265265 -0.2687367 0.1514578 0.1602744 0.2378455 0.2677059 0.2941964 0.3027077 0.3503078 0.3898685 0.4078950 0.4150239 0.4156962 0.4331129 0.5333765 0.5707521 0.6230285 0.6417510 0.7563550 0.7985672 0.8258172 0.8341423 0.8723735 0.9113686 0.9997086 1.0358203 1.0944035 1.1234727 1.1754313 1.2179310 1.2636038 1.3281363 1.3921628 1.4380578 1.4812567 1.5394403 1.6126521 1.7173736 1.7554152 1.7858094 1.8351036 1.8844470 1.9231749 1.9471336 1.9869092 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) : 0.0 Time for us (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1268.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 291.536 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.66667 0.42857 108 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245521 -3.4225177 -3.4214424 -3.4194267 -3.4182370 -3.4175489 -2.4778532 -2.0548827 -2.0547759 -2.0546518 -2.0545688 -2.0544401 -2.0535989 -2.0532072 -2.0530835 -2.0523856 -2.0523282 -1.0883261 -1.0825539 -1.0803501 -0.3346231 -0.2656504 0.1578657 0.1690391 0.2357060 0.2654222 0.2870072 0.3093578 0.3395906 0.3882284 0.4097659 0.4241138 0.4275369 0.4379078 0.5276827 0.5578611 0.6201566 0.6358139 0.7582131 0.8043092 0.8273626 0.8410578 0.8713944 0.9219334 1.0041533 1.0199167 1.0959346 1.1353101 1.1814114 1.2226684 1.2492181 1.3233235 1.3604532 1.4062794 1.4931108 1.5588064 1.6294489 1.7108917 1.7576006 1.7903320 1.8311897 1.8816829 1.9277582 1.9801718 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) : 0.2 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) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 431.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 276.249 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 1.14286 0.71429 0.42857 109 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251605 -3.4224565 -3.4215006 -3.4188263 -3.4182983 -3.4174891 -2.4778702 -2.0548667 -2.0548019 -2.0546264 -2.0545730 -2.0544318 -2.0535941 -2.0532247 -2.0530910 -2.0523570 -2.0523240 -1.0871185 -1.0834146 -1.0804102 -0.3407077 -0.2634816 0.1582975 0.1833527 0.2348859 0.2647003 0.2796266 0.3149840 0.3311814 0.3893070 0.4081323 0.4314609 0.4340173 0.4424296 0.5261056 0.5456424 0.6014306 0.6427983 0.7633076 0.8020039 0.8219113 0.8440288 0.8985967 0.9252650 0.9846774 1.0379756 1.0949486 1.1334937 1.1736594 1.2034404 1.2537728 1.3234306 1.3531498 1.3919104 1.5172155 1.5834578 1.6459484 1.7095675 1.7224372 1.7879312 1.8005323 1.8586195 1.9328671 1.9803527 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1360.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 514.378 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.230 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.19048 0.76190 0.42857 110 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254789 -3.4224247 -3.4215308 -3.4185127 -3.4183302 -3.4174579 -2.4778793 -2.0548410 -2.0548176 -2.0546119 -2.0545913 -2.0544525 -2.0536041 -2.0532435 -2.0531038 -2.0523812 -2.0523416 -1.0858510 -1.0844927 -1.0804436 -0.3439506 -0.2623873 0.1582011 0.1928503 0.2353746 0.2648758 0.2742009 0.3179437 0.3266151 0.3930390 0.4036058 0.4353481 0.4356804 0.4452170 0.5258533 0.5421657 0.5875014 0.6467774 0.7720760 0.7857459 0.8226300 0.8675720 0.8972112 0.9137903 1.0109353 1.0501483 1.0643123 1.1373775 1.1633780 1.1845481 1.2665071 1.3085397 1.3638444 1.3949198 1.5487841 1.6191699 1.6524482 1.6684678 1.6750884 1.7905778 1.8057688 1.8688919 1.8946401 1.9592267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 651.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 330.231 Mflops Seclr4(Backtransform (CPU)) : 0.030 213.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.47619 0.00000 0.47619 111 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222976 -3.4221611 -3.4218127 -3.4216766 -3.4179434 -3.4178359 -2.4777836 -2.0548912 -2.0547507 -2.0546982 -2.0545549 -2.0544171 -2.0535827 -2.0531417 -2.0530857 -2.0523916 -2.0523516 -1.0903566 -1.0817333 -1.0801405 -0.3105461 -0.2760957 0.1354522 0.1572085 0.2435192 0.2755596 0.2906367 0.3039679 0.3735605 0.3856479 0.3931334 0.4003133 0.4068605 0.4277213 0.5603225 0.5753719 0.5829356 0.6648602 0.7524841 0.7914151 0.7994842 0.8565116 0.8913293 0.8979945 0.9804132 1.0441426 1.0864424 1.1289309 1.1855018 1.2296163 1.2501555 1.3279057 1.4021273 1.5203649 1.5304525 1.5941126 1.6124174 1.6433619 1.6677856 1.7460414 1.8268955 1.8675863 1.9064934 1.9775476 1.9896868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 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) : 0.1 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)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.460 100.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 247.110 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.8 K= 0.52381 0.04762 0.47619 112 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228215 -3.4223404 -3.4216354 -3.4211564 -3.4179430 -3.4178362 -2.4777743 -2.0548870 -2.0547597 -2.0546872 -2.0545476 -2.0544121 -2.0535952 -2.0531241 -2.0530798 -2.0523820 -2.0523495 -1.0903177 -1.0818893 -1.0801203 -0.3094129 -0.2759506 0.1356807 0.1575484 0.2427019 0.2768923 0.2893930 0.3049351 0.3713914 0.3807605 0.3962173 0.4029834 0.4066866 0.4283747 0.5580448 0.5727584 0.5813054 0.6536307 0.7528784 0.7991402 0.8051510 0.8514759 0.8871599 0.9109218 0.9697945 1.0453660 1.0964086 1.1358491 1.1613955 1.2521409 1.2595678 1.3167601 1.3964153 1.5153406 1.5450749 1.5943022 1.6148466 1.6487483 1.6736461 1.7325333 1.8431428 1.8716018 1.8830828 1.9751401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1362.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 563.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.09524 0.47619 113 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238237 -3.4224393 -3.4215386 -3.4201631 -3.4180427 -3.4177363 -2.4777663 -2.0548923 -2.0547684 -2.0546552 -2.0545431 -2.0544064 -2.0535925 -2.0531274 -2.0530694 -2.0523723 -2.0523370 -1.0898688 -1.0823798 -1.0801126 -0.3125846 -0.2725406 0.1424286 0.1592500 0.2383216 0.2750724 0.2918002 0.3043657 0.3582937 0.3779011 0.4004129 0.4101667 0.4140518 0.4318095 0.5396058 0.5675286 0.5905938 0.6287180 0.7539497 0.8047719 0.8315209 0.8425609 0.8718925 0.9281444 0.9729010 1.0409030 1.0981851 1.1482932 1.1566523 1.2584572 1.2764435 1.3076332 1.4032090 1.4597442 1.5342963 1.5658500 1.6360690 1.6827116 1.7209015 1.7666164 1.8419003 1.8629749 1.9118850 1.9319460 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1102.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 223.961 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.560 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 0.61905 0.14286 0.47619 114 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246691 -3.4225238 -3.4214568 -3.4193319 -3.4181274 -3.4176521 -2.4777601 -2.0549094 -2.0548130 -2.0546482 -2.0545588 -2.0544266 -2.0535976 -2.0531518 -2.0530690 -2.0523867 -2.0523535 -1.0890618 -1.0831734 -1.0801158 -0.3173396 -0.2683259 0.1543406 0.1622943 0.2311133 0.2723183 0.2931050 0.3046658 0.3473185 0.3750231 0.3992627 0.4178603 0.4252066 0.4363062 0.5243034 0.5560183 0.5978031 0.6074489 0.7548702 0.8114949 0.8228493 0.8591668 0.8750098 0.9268396 1.0030128 1.0183522 1.0917961 1.1597583 1.1835715 1.2358949 1.2666160 1.3395782 1.3774887 1.4462013 1.5072148 1.5767529 1.6654952 1.6675318 1.7754910 1.8155716 1.8243797 1.8754347 1.8970011 1.9520096 1.9991873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 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) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1674.931 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1256.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 293.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.66667 0.19048 0.47619 115 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252801 -3.4225841 -3.4213975 -3.4187332 -3.4181877 -3.4175917 -2.4777559 -2.0549021 -2.0548131 -2.0546228 -2.0545688 -2.0544201 -2.0535812 -2.0531453 -2.0530649 -2.0523670 -2.0523367 -1.0879862 -1.0842098 -1.0801225 -0.3214674 -0.2650207 0.1626635 0.1726924 0.2212070 0.2707459 0.2904579 0.3073784 0.3390163 0.3747373 0.3953520 0.4242802 0.4322307 0.4400839 0.5162214 0.5442219 0.5926574 0.6016925 0.7571992 0.8037660 0.8237710 0.8654862 0.8943870 0.9251333 0.9937172 1.0375834 1.0883839 1.1703603 1.1984238 1.2133883 1.2538641 1.3498693 1.3621705 1.4327539 1.5311544 1.6015065 1.6617571 1.6928752 1.7602520 1.7929556 1.8177797 1.8831556 1.9167099 1.9639364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 444.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 194.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 0.71429 0.23810 0.47619 116 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255996 -3.4226153 -3.4213665 -3.4184201 -3.4182187 -3.4175596 -2.4777538 -2.0548593 -2.0548173 -2.0546090 -2.0545691 -2.0544244 -2.0535775 -2.0531789 -2.0530477 -2.0523731 -2.0523398 -1.0867760 -1.0853896 -1.0801274 -0.3237887 -0.2632787 0.1646240 0.1890067 0.2088729 0.2705210 0.2876259 0.3094334 0.3343725 0.3766995 0.3903631 0.4279162 0.4346111 0.4423318 0.5142579 0.5378204 0.5842415 0.6029751 0.7616624 0.7903521 0.8325084 0.8812518 0.8980013 0.9072139 1.0131940 1.0439997 1.0733456 1.1837507 1.2050389 1.2186992 1.2217337 1.3326700 1.3842007 1.4114950 1.5873013 1.6462668 1.6595606 1.6803038 1.7071190 1.7514998 1.8329575 1.8745472 1.9334959 1.9593700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 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) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 224.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.57143 0.47619 117 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232816 -3.4221207 -3.4218514 -3.4206946 -3.4180484 -3.4177318 -2.4777934 -2.0548877 -2.0547669 -2.0546835 -2.0545466 -2.0544129 -2.0535899 -2.0531480 -2.0530975 -2.0523763 -2.0523427 -1.0899782 -1.0819247 -1.0801733 -0.3158701 -0.2730140 0.1417142 0.1582180 0.2407142 0.2726710 0.2943151 0.3016037 0.3609185 0.3863150 0.4008422 0.4077579 0.4096659 0.4302624 0.5464101 0.5715004 0.5988528 0.6495985 0.7543713 0.7976143 0.8153902 0.8414093 0.8795230 0.9123723 0.9817624 1.0439708 1.0976909 1.1248760 1.1738821 1.2414285 1.2570444 1.3225607 1.4112766 1.4534816 1.5267634 1.5491508 1.6178322 1.6991921 1.7157172 1.7650167 1.8245529 1.8804517 1.9106245 1.9366529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 492.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 161.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 2.6 K= 1.09524 0.61905 0.47619 118 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242133 -3.4220292 -3.4219415 -3.4197714 -3.4181418 -3.4176394 -2.4778027 -2.0548859 -2.0547710 -2.0546508 -2.0545595 -2.0544289 -2.0535777 -2.0531752 -2.0530752 -2.0523880 -2.0523317 -1.0892241 -1.0824533 -1.0802128 -0.3226663 -0.2690171 0.1531738 0.1604472 0.2356356 0.2698659 0.2937064 0.3030728 0.3489725 0.3827869 0.4047139 0.4163113 0.4207202 0.4347114 0.5330506 0.5620152 0.6111095 0.6259995 0.7563878 0.8041722 0.8291441 0.8503036 0.8591248 0.9248139 0.9945950 1.0274779 1.0935631 1.1460619 1.1735068 1.2467509 1.2670007 1.3123420 1.3798542 1.4353887 1.4922747 1.5598109 1.6373379 1.6957758 1.7625845 1.8068846 1.8284628 1.8805843 1.9043272 1.9493303 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) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 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)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1268.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 218.182 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.66667 0.47619 119 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249487 -3.4220123 -3.4219567 -3.4190466 -3.4182169 -3.4175670 -2.4778104 -2.0548844 -2.0548081 -2.0546383 -2.0545712 -2.0544344 -2.0536004 -2.0531659 -2.0530758 -2.0523787 -2.0523290 -1.0881759 -1.0832839 -1.0802518 -0.3287538 -0.2656565 0.1612456 0.1696604 0.2296259 0.2680630 0.2881968 0.3082644 0.3390957 0.3816373 0.4036343 0.4243962 0.4303334 0.4392334 0.5239377 0.5500934 0.6050723 0.6196788 0.7593444 0.8066857 0.8229437 0.8474012 0.8876674 0.9272822 0.9976284 1.0216732 1.0944161 1.1520556 1.1888628 1.2358282 1.2487778 1.3310287 1.3454011 1.4183801 1.5058858 1.5785313 1.6556456 1.6983610 1.7570112 1.8011312 1.8273411 1.8788588 1.9074183 1.9770857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1087.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 250.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.71429 0.47619 120 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254181 -3.4220584 -3.4219105 -3.4185862 -3.4182642 -3.4175206 -2.4778155 -2.0548805 -2.0548369 -2.0546317 -2.0545813 -2.0544456 -2.0536207 -2.0532193 -2.0531052 -2.0523917 -2.0523556 -1.0869517 -1.0843530 -1.0802793 -0.3328584 -0.2635343 0.1631722 0.1841282 0.2234505 0.2675449 0.2828864 0.3122084 0.3323070 0.3834107 0.3995750 0.4300283 0.4341688 0.4427522 0.5207317 0.5417920 0.5907441 0.6235980 0.7645330 0.7943599 0.8235515 0.8627124 0.9028230 0.9174469 0.9987842 1.0428882 1.0814640 1.1633491 1.1789808 1.2122145 1.2493727 1.3157925 1.3620025 1.4057938 1.5425239 1.6118093 1.6656682 1.6917656 1.7141729 1.7820328 1.8000359 1.8797882 1.9211957 1.9750636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1484.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 502.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.23810 0.76190 0.47619 121 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255797 -3.4220735 -3.4218938 -3.4184267 -3.4182790 -3.4175044 -2.4778172 -2.0548290 -2.0548190 -2.0545880 -2.0545731 -2.0544422 -2.0536081 -2.0532144 -2.0530589 -2.0523754 -2.0523508 -1.0858857 -1.0853605 -1.0802887 -0.3342983 -0.2628177 0.1638063 0.1913264 0.2198687 0.2676056 0.2806066 0.3135666 0.3298828 0.3857833 0.3960507 0.4320624 0.4348127 0.4440887 0.5206273 0.5392442 0.5849083 0.6249201 0.7700476 0.7835394 0.8275572 0.8819760 0.8931739 0.9069752 1.0333861 1.0397490 1.0573545 1.1743469 1.1820422 1.1915729 1.2505911 1.3060180 1.3817850 1.3914802 1.5820292 1.6499978 1.6581975 1.6628210 1.6701657 1.7737754 1.8223218 1.8612143 1.9167634 1.9743343 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) : 0.2 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)) : 0.180 1476.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 506.377 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.855 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.09524 0.09524 0.09524 122 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252740 -3.4245791 -3.4193422 -3.4186590 -3.4185622 -3.4172499 -2.4781406 -2.0547656 -2.0547394 -2.0546496 -2.0546126 -2.0545231 -2.0537204 -2.0533106 -2.0531938 -2.0523564 -2.0523029 -1.0832283 -1.0830524 -1.0810884 -0.3863036 -0.2534664 0.1112965 0.2336032 0.2450054 0.2533716 0.3071188 0.3150893 0.3390776 0.4106847 0.4160653 0.4560540 0.4594956 0.4680103 0.5252323 0.5745847 0.6122391 0.7187456 0.7473766 0.7657664 0.8387887 0.8598362 0.8833534 0.8860982 0.9466785 0.9568665 1.1120464 1.1208357 1.1534534 1.1865694 1.2213836 1.2651233 1.4452347 1.4797418 1.4890882 1.5000393 1.5882074 1.6427056 1.6555602 1.7091538 1.7126394 1.7901134 1.9018430 1.9035957 1.9803689 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) : 0.2 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)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1418.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 111.978 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 3.5 K= 0.14286 0.14286 0.09524 123 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253567 -3.4238528 -3.4200760 -3.4185974 -3.4184857 -3.4173191 -2.4780531 -2.0547938 -2.0547487 -2.0546671 -2.0546222 -2.0545044 -2.0537139 -2.0533119 -2.0531779 -2.0523777 -2.0523059 -1.0840095 -1.0836745 -1.0808522 -0.3751991 -0.2519805 0.1235957 0.2171909 0.2526186 0.2559922 0.2876676 0.3135737 0.3362281 0.4096801 0.4144930 0.4460965 0.4486616 0.4539416 0.5313001 0.5499898 0.5853510 0.7329705 0.7534742 0.7764254 0.8389801 0.8656901 0.8798630 0.9229937 0.9854954 1.0082769 1.0670580 1.1182078 1.1234297 1.1893157 1.1972784 1.2583446 1.4256517 1.4534714 1.5028794 1.5660461 1.6606840 1.6664047 1.6796692 1.6854168 1.7251911 1.7476143 1.9250972 1.9887317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.010 8902.999 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 485.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 317.964 Mflops Seclr4(Backtransform (CPU)) : 0.370 17.935 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.19048 0.19048 0.09524 124 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254618 -3.4229290 -3.4210151 -3.4185182 -3.4183885 -3.4174048 -2.4779421 -2.0548258 -2.0547798 -2.0546733 -2.0545716 -2.0544809 -2.0536596 -2.0532674 -2.0531582 -2.0523741 -2.0523484 -1.0849386 -1.0844652 -1.0805580 -0.3607731 -0.2499057 0.1372681 0.2012311 0.2558758 0.2598698 0.2632932 0.3209676 0.3320301 0.4059470 0.4089289 0.4372720 0.4385001 0.4401451 0.5270327 0.5358049 0.5661776 0.7150013 0.7796372 0.7855489 0.8282608 0.8709199 0.8759906 0.9330471 1.0222294 1.0439558 1.0700064 1.1341344 1.1394779 1.1820777 1.1919277 1.2463095 1.3915338 1.4061321 1.5256103 1.6290319 1.6541598 1.6684415 1.7038437 1.7198171 1.7745705 1.7964918 1.9498710 1.9920211 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) : 0.1 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 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 310.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 309.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.578 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.23810 0.23810 0.09524 125 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255800 -3.4220742 -3.4218944 -3.4184284 -3.4182793 -3.4175050 -2.4778177 -2.0549031 -2.0547932 -2.0546916 -2.0545733 -2.0544749 -2.0536530 -2.0532186 -2.0531173 -2.0523903 -2.0523737 -1.0858983 -1.0853551 -1.0802390 -0.3441575 -0.2473103 0.1448974 0.1947495 0.2251318 0.2628424 0.2764258 0.3265426 0.3287911 0.3980921 0.3984832 0.4236123 0.4319354 0.4345359 0.5081048 0.5370214 0.5550219 0.6895541 0.7795184 0.8128681 0.8128828 0.8714329 0.8721532 0.8919552 1.0533330 1.0970137 1.1250420 1.1624704 1.1632541 1.1922147 1.1949803 1.2463170 1.3420136 1.3537850 1.5608667 1.5996514 1.6749455 1.7133973 1.7467942 1.7735238 1.8475412 1.8683738 1.9255343 1.9870877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 270.089 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.541 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.28571 0.28571 0.09524 126 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257011 -3.4231599 -3.4208388 -3.4183358 -3.4181676 -3.4176072 -2.4776912 -2.0549436 -2.0547993 -2.0546948 -2.0545464 -2.0544150 -2.0536204 -2.0531088 -2.0530124 -2.0523881 -2.0523747 -1.0867864 -1.0862650 -1.0799237 -0.3267902 -0.2443450 0.1404376 0.1964010 0.2044395 0.2661002 0.2902525 0.3226490 0.3349143 0.3852401 0.3880533 0.4104625 0.4253693 0.4350592 0.4909729 0.5375303 0.5496585 0.6518746 0.7784830 0.8090468 0.8287112 0.8352073 0.8690485 0.8930347 1.0794591 1.1286976 1.1466886 1.1671547 1.1877997 1.2218944 1.2545699 1.2881524 1.2885260 1.3217368 1.5772405 1.6088529 1.7035646 1.7247332 1.8298600 1.8329290 1.8636935 1.8953751 1.9573825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1097.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 167.453 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.532 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 0.33333 0.33333 0.09524 127 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258133 -3.4241777 -3.4198556 -3.4182502 -3.4180640 -3.4177016 -2.4775737 -2.0549758 -2.0548029 -2.0547244 -2.0545007 -2.0543963 -2.0536051 -2.0530616 -2.0529748 -2.0523954 -2.0523782 -1.0875325 -1.0871139 -1.0796397 -0.3103270 -0.2412578 0.1326761 0.1718378 0.2211060 0.2688285 0.2982064 0.3260933 0.3389006 0.3731021 0.3764613 0.4005290 0.4213836 0.4366177 0.4756374 0.5375117 0.5457350 0.6062267 0.7762255 0.7937371 0.8231453 0.8517661 0.8695103 0.9024172 1.0816873 1.0978318 1.1148469 1.1969139 1.2009549 1.2786562 1.2861745 1.3225776 1.3270779 1.3671195 1.5651317 1.6681170 1.7305492 1.7468952 1.7895825 1.8635788 1.9122709 1.9130970 1.9541300 1.9726561 1.9850746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.2 Time for iouter (hamilt) : 0.5 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 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1316.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 122.123 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 3.0 K= 0.38095 0.38095 0.09524 128 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259088 -3.4250347 -3.4190328 -3.4181771 -3.4179766 -3.4177819 -2.4774755 -2.0549783 -2.0548153 -2.0547556 -2.0544916 -2.0544081 -2.0535745 -2.0530228 -2.0529766 -2.0524410 -2.0523522 -1.0880981 -1.0878272 -1.0794093 -0.2964338 -0.2383816 0.1278090 0.1525792 0.2369670 0.2708118 0.2966689 0.3388984 0.3402041 0.3630841 0.3650734 0.3971671 0.4204593 0.4382991 0.4619957 0.5372454 0.5399834 0.5592132 0.7693592 0.7888810 0.8475122 0.8564649 0.8818260 0.9111975 1.0484097 1.0616193 1.0638840 1.1948277 1.2095207 1.3373794 1.3460343 1.3641454 1.4020060 1.4591435 1.5598886 1.7213556 1.7361630 1.7545062 1.7781161 1.8112493 1.8658055 1.8940606 1.9346623 1.9450609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 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) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2034.505 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1017.253 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 147.294 Mflops Seclr4(Backtransform (CPU)) : 0.010 625.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 0.42857 0.42857 0.09524 129 MATRIX SIZE 625 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259776 -3.4256529 -3.4184404 -3.4181242 -3.4179139 -3.4178406 -2.4774049 -2.0549773 -2.0548516 -2.0547598 -2.0544934 -2.0544077 -2.0535489 -2.0529629 -2.0529194 -2.0524218 -2.0523966 -1.0884710 -1.0883411 -1.0792478 -0.2864855 -0.2361115 0.1264579 0.1393675 0.2486090 0.2720406 0.2931081 0.3389544 0.3498044 0.3551559 0.3560071 0.4060639 0.4224967 0.4396298 0.4503089 0.5148074 0.5338282 0.5369633 0.7656900 0.8031116 0.8558072 0.8802570 0.9001752 0.9181450 0.9920493 1.0173285 1.0282863 1.1945869 1.2151705 1.3861310 1.4165727 1.4193740 1.4835653 1.5549797 1.5593563 1.6662199 1.7171169 1.7642251 1.7673084 1.8132414 1.8198113 1.8638375 1.9088227 1.9312659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1369.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 505.624 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.47619 0.09524 130 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260138 -3.4259774 -3.4181336 -3.4180957 -3.4178809 -3.4178723 -2.4773681 -2.0550044 -2.0548780 -2.0547685 -2.0545074 -2.0543954 -2.0535488 -2.0529261 -2.0529051 -2.0524551 -2.0524073 -1.0886557 -1.0886100 -1.0791655 -0.2813374 -0.2348430 0.1267937 0.1326528 0.2545403 0.2726043 0.2908918 0.3381525 0.3485581 0.3523354 0.3535804 0.4258924 0.4261640 0.4403600 0.4418275 0.4789439 0.5297736 0.5367885 0.7647322 0.8242910 0.8550568 0.9108917 0.9153425 0.9287499 0.9484112 0.9715914 1.0052960 1.1955321 1.2180419 1.4160034 1.4573149 1.4863131 1.5525391 1.5629572 1.6363703 1.6400415 1.6493299 1.6927445 1.7452259 1.7686787 1.8529380 1.8859246 1.9346785 1.9460397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 3.3 MB allocate Z 5.0 MB allocate spanel 0.6 MB dimensions 655 128 allocate hpanel 0.6 MB dimensions 655 128 allocate spanelus 0.6 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 655 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1873.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1124.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 234.176 Mflops Seclr4(Backtransform (CPU)) : 0.010 707.891 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 1.00000 1.00000 0.09524 131 MATRIX SIZE 655 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252052 -3.4252052 -3.4187133 -3.4187133 -3.4186287 -3.4171913 -2.4782160 -2.0547689 -2.0547689 -2.0546446 -2.0546446 -2.0545899 -2.0537236 -2.0533129 -2.0532620 -2.0524629 -2.0522034 -1.0825212 -1.0825212 -1.0812963 -0.3956640 -0.2546442 0.1003813 0.2381529 0.2510547 0.2510547 0.3006710 0.3411344 0.3411344 0.4103460 0.4164458 0.4628071 0.4818746 0.4818746 0.5102713 0.6171130 0.6663286 0.6663286 0.7153381 0.7660439 0.8424218 0.8482703 0.8688575 0.8878935 0.8878935 0.9094749 1.1115356 1.1840881 1.1840881 1.2177235 1.2660673 1.2660673 1.4385878 1.4735466 1.4772911 1.4772911 1.5072875 1.5586593 1.6352674 1.6994060 1.8069464 1.8517838 1.8701385 1.8701385 1.9492504 1.9492504 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) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 446.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 308.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.14286 0.09524 0.14286 132 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252716 -3.4242493 -3.4196760 -3.4186707 -3.4185227 -3.4172844 -2.4780967 -2.0547736 -2.0547454 -2.0546462 -2.0546029 -2.0545110 -2.0536886 -2.0532920 -2.0531808 -2.0523531 -2.0522972 -1.0839572 -1.0830349 -1.0809741 -0.3800485 -0.2540347 0.1190149 0.2245951 0.2487980 0.2545358 0.3011590 0.3107790 0.3365235 0.4104358 0.4155395 0.4519262 0.4521673 0.4603792 0.5305303 0.5587973 0.6047076 0.7264269 0.7385508 0.7799811 0.8345312 0.8651899 0.8834082 0.9022897 0.9577649 0.9939478 1.0929244 1.1094567 1.1380438 1.1751062 1.2145520 1.2741573 1.4272028 1.4740965 1.5032096 1.5240283 1.6332408 1.6490656 1.6606788 1.6916396 1.7451216 1.7632954 1.9051937 1.9422771 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) : 0.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2981.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 583.339 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 277.350 Mflops Seclr4(Backtransform (CPU)) : 0.090 72.804 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.19048 0.14286 0.14286 133 MATRIX SIZE 645 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253666 -3.4234149 -3.4205218 -3.4185989 -3.4184349 -3.4173633 -2.4779974 -2.0548260 -2.0547636 -2.0546583 -2.0546021 -2.0545017 -2.0536559 -2.0532858 -2.0531734 -2.0523851 -2.0523164 -1.0848783 -1.0836813 -1.0807074 -0.3672399 -0.2522192 0.1322877 0.2078081 0.2561414 0.2578027 0.2731066 0.3178757 0.3329080 0.4076423 0.4125192 0.4404232 0.4439346 0.4464798 0.5329686 0.5389100 0.5805184 0.7182099 0.7612763 0.7893072 0.8324437 0.8669371 0.8817655 0.9330403 0.9943949 1.0470066 1.0501498 1.1167152 1.1290687 1.1795829 1.1988756 1.2675837 1.4030668 1.4339440 1.5154453 1.5916583 1.6482324 1.6774731 1.6878329 1.7063988 1.7396505 1.7937010 1.9299341 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) : 0.6 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) : 2.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1102.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1556.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 504.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 1.0 K= 0.23810 0.19048 0.14286 134 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254792 -3.4224241 -3.4215313 -3.4185135 -3.4183305 -3.4174581 -2.4778797 -2.0548640 -2.0547910 -2.0546660 -2.0545709 -2.0544774 -2.0536556 -2.0532411 -2.0531306 -2.0523713 -2.0523594 -1.0858556 -1.0844924 -1.0803995 -0.3516611 -0.2498585 0.1438921 0.1953675 0.2387274 0.2613436 0.2711446 0.3252245 0.3284446 0.4009326 0.4045261 0.4315770 0.4353680 0.4356196 0.5168689 0.5379131 0.5639662 0.6976841 0.7767476 0.8039707 0.8191512 0.8705100 0.8800110 0.9133853 1.0279535 1.0599585 1.1053170 1.1335321 1.1612288 1.1842448 1.1994929 1.2583209 1.3668881 1.3775864 1.5359787 1.6249106 1.6563355 1.6855458 1.7195434 1.7445695 1.8213305 1.8452126 1.9424492 1.9661828 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) : 0.6 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) : 1.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1463.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 506.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 254.468 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.138 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.28571 0.23810 0.14286 135 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256003 -3.4226159 -3.4213673 -3.4184212 -3.4182190 -3.4175603 -2.4777543 -2.0549219 -2.0548052 -2.0546792 -2.0545513 -2.0544356 -2.0536441 -2.0531886 -2.0530847 -2.0523864 -2.0523819 -1.0867840 -1.0853890 -1.0800814 -0.3346065 -0.2470607 0.1446347 0.1973071 0.2099474 0.2647147 0.2841900 0.3231055 0.3328196 0.3898126 0.3936965 0.4186577 0.4278998 0.4345991 0.4996979 0.5382984 0.5548093 0.6669056 0.7794895 0.8082181 0.8246721 0.8554187 0.8736029 0.8892079 1.0554372 1.1167271 1.1277420 1.1569248 1.1857167 1.2049726 1.2409917 1.2661929 1.3177637 1.3333916 1.5610081 1.6128497 1.6791629 1.7216950 1.7763489 1.8045019 1.8744727 1.8974418 1.9121836 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) : 0.5 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) : 0.1 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)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1334.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 483.116 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.33333 0.28571 0.14286 136 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257181 -3.4236789 -3.4203365 -3.4183303 -3.4181100 -3.4176608 -2.4776323 -2.0549509 -2.0548128 -2.0546884 -2.0545489 -2.0544142 -2.0536149 -2.0530814 -2.0529946 -2.0523800 -2.0523637 -1.0875768 -1.0862896 -1.0797818 -0.3176477 -0.2440055 0.1370596 0.1828839 0.2128555 0.2677259 0.2954564 0.3222160 0.3380215 0.3773620 0.3822144 0.4072783 0.4226939 0.4358139 0.4837699 0.5379351 0.5497573 0.6259523 0.7797157 0.8064618 0.8177663 0.8424518 0.8736326 0.8975132 1.0693897 1.1086021 1.1363977 1.1755156 1.2140441 1.2392795 1.2858941 1.3008009 1.3053964 1.3429175 1.5669555 1.6409263 1.7122339 1.7373804 1.8045022 1.8421529 1.8757866 1.9291776 1.9540086 1.9844303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1196.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 492.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.38095 0.33333 0.14286 137 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258233 -3.4246271 -3.4194229 -3.4182506 -3.4180134 -3.4177488 -2.4775245 -2.0549862 -2.0548336 -2.0547105 -2.0544997 -2.0543979 -2.0536020 -2.0530407 -2.0529874 -2.0523977 -2.0523570 -1.0881789 -1.0871193 -1.0795246 -0.3024880 -0.2409510 0.1304805 0.1614392 0.2294791 0.2700571 0.2972879 0.3319562 0.3403251 0.3662873 0.3708681 0.3999723 0.4205698 0.4375548 0.4692897 0.5367623 0.5443369 0.5812860 0.7765262 0.7893842 0.8323203 0.8527834 0.8789405 0.9074224 1.0540050 1.0783169 1.0908886 1.1946592 1.2231506 1.2791291 1.3271296 1.3407223 1.3667118 1.4242107 1.5647808 1.6941586 1.7346712 1.7516688 1.7659036 1.8355831 1.8687746 1.9159400 1.9604674 1.9735338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1297.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 316.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.42857 0.38095 0.14286 138 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259057 -3.4253730 -3.4187078 -3.4181877 -3.4179375 -3.4178186 -2.4774401 -2.0549700 -2.0548607 -2.0547258 -2.0544934 -2.0544106 -2.0535634 -2.0529719 -2.0529615 -2.0524300 -2.0524112 -1.0885604 -1.0878151 -1.0793288 -0.2906764 -0.2382402 0.1275967 0.1455004 0.2431832 0.2717013 0.2939913 0.3396555 0.3453640 0.3577255 0.3604233 0.4014393 0.4217466 0.4392225 0.4565099 0.5280450 0.5374542 0.5447767 0.7706270 0.7948497 0.8555307 0.8609277 0.8923964 0.9159419 1.0112986 1.0371926 1.0472118 1.1983934 1.2230458 1.3394434 1.3744744 1.4083764 1.4364247 1.5172394 1.5659047 1.6834396 1.7421447 1.7599665 1.7733257 1.7930740 1.8292947 1.8878609 1.9290485 1.9463944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 417.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 149.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.8 K= 0.47619 0.42857 0.14286 139 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259591 -3.4258497 -3.4182527 -3.4181473 -3.4178893 -3.4178641 -2.4773865 -2.0549808 -2.0548909 -2.0547495 -2.0544947 -2.0543882 -2.0535514 -2.0529479 -2.0529235 -2.0524514 -2.0524165 -1.0887118 -1.0883290 -1.0792070 -0.2832809 -0.2363115 0.1274645 0.1357221 0.2515030 0.2728682 0.2910168 0.3384185 0.3510436 0.3520508 0.3539184 0.4155079 0.4256639 0.4407785 0.4458936 0.4933312 0.5317506 0.5389138 0.7686779 0.8139707 0.8558931 0.8929140 0.9098811 0.9226202 0.9613412 0.9941630 1.0153728 1.2003651 1.2253117 1.3891496 1.4246652 1.4633469 1.5108775 1.5717981 1.6090090 1.6407811 1.6761150 1.7242472 1.7757965 1.7836761 1.8388342 1.8754227 1.9211763 1.9472951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 2.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1303.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 326.961 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 1.2 K= 0.52381 0.47619 0.14286 140 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260143 -3.4259771 -3.4181326 -3.4180979 -3.4178801 -3.4178734 -2.4773681 -2.0550062 -2.0549055 -2.0547540 -2.0545169 -2.0544028 -2.0535486 -2.0529253 -2.0529049 -2.0524574 -2.0524261 -1.0886432 -1.0886224 -1.0791661 -0.2807818 -0.2356037 0.1278249 0.1324273 0.2541006 0.2733821 0.2899180 0.3379429 0.3482503 0.3506092 0.3545636 0.4285323 0.4292201 0.4402599 0.4434678 0.4705225 0.5295117 0.5383587 0.7682316 0.8282694 0.8557265 0.9066271 0.9190826 0.9364791 0.9420491 0.9576443 1.0029691 1.2011967 1.2263412 1.4093875 1.4485062 1.4905430 1.5490263 1.5851217 1.6247061 1.6435583 1.6534381 1.7039704 1.7146021 1.7825732 1.8428303 1.9071509 1.9481128 1.9563521 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) : 0.7 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1392.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 223.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.035 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.95238 0.14286 141 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251698 -3.4251679 -3.4187510 -3.4187477 -3.4186185 -3.4171986 -2.4782061 -2.0547394 -2.0547182 -2.0546294 -2.0546211 -2.0545246 -2.0536853 -2.0532890 -2.0531876 -2.0523653 -2.0522228 -1.0826981 -1.0825020 -1.0812742 -0.3938127 -0.2558636 0.1033613 0.2386198 0.2491127 0.2512254 0.3016140 0.3378259 0.3402352 0.4110583 0.4160650 0.4619304 0.4786184 0.4787492 0.5140272 0.6077980 0.6647238 0.6664886 0.7273308 0.7603568 0.8405610 0.8449116 0.8751708 0.8882601 0.8981263 0.9177179 1.1088945 1.1649537 1.1698110 1.2178566 1.2696590 1.2743845 1.4279778 1.4687995 1.4856147 1.4867494 1.5297292 1.5769454 1.6298654 1.7119471 1.7772195 1.8411477 1.8463237 1.8913349 1.9623104 1.9800998 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) : 0.5 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)) : 0.250 1063.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 203.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.518 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.19048 0.09524 0.19048 142 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251965 -3.4238695 -3.4200619 -3.4187563 -3.4184693 -3.4173326 -2.4780408 -2.0548142 -2.0547526 -2.0546432 -2.0546100 -2.0545169 -2.0536527 -2.0532880 -2.0531835 -2.0523876 -2.0522809 -1.0849658 -1.0829277 -1.0808283 -0.3716352 -0.2549388 0.1287981 0.2132945 0.2522355 0.2559490 0.2860401 0.3160281 0.3320362 0.4077862 0.4156482 0.4445388 0.4466322 0.4519613 0.5370749 0.5424957 0.6038734 0.7144585 0.7405042 0.7982263 0.8290737 0.8633105 0.8883239 0.9151181 0.9652372 1.0410524 1.0715574 1.1055477 1.1309736 1.1627237 1.2123443 1.2845408 1.4061269 1.4615609 1.5145590 1.5445138 1.6296828 1.6731398 1.6797476 1.7147894 1.7333491 1.7974159 1.9214129 1.9863445 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) : 0.3 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)) : 0.200 1310.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 384.094 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.23810 0.14286 0.19048 143 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253006 -3.4229460 -3.4209998 -3.4186758 -3.4183719 -3.4174209 -2.4779347 -2.0548364 -2.0547729 -2.0546429 -2.0545965 -2.0544870 -2.0536405 -2.0532424 -2.0531439 -2.0523591 -2.0523080 -1.0859853 -1.0835542 -1.0805453 -0.3575138 -0.2529843 0.1414279 0.1979975 0.2471655 0.2597259 0.2713716 0.3235244 0.3279915 0.4023176 0.4103057 0.4356914 0.4380333 0.4401550 0.5229776 0.5414298 0.5813284 0.6996159 0.7635497 0.8065840 0.8239764 0.8620792 0.8896148 0.9298687 0.9956358 1.0387807 1.0927750 1.1149551 1.1488174 1.1732954 1.2093732 1.2817754 1.3799205 1.4070669 1.5215575 1.6011529 1.6436535 1.6727064 1.7115309 1.7408330 1.7745113 1.8464381 1.9453522 1.9704700 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) : 0.6 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 64 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)) : 1.310 260.609 Mflops Seclr4(Backtransform (CPU)) : 0.030 215.053 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.28571 0.19048 0.19048 144 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254180 -3.4220581 -3.4219097 -3.4185851 -3.4182627 -3.4175207 -2.4778158 -2.0548949 -2.0547990 -2.0546468 -2.0545419 -2.0544302 -2.0536296 -2.0531936 -2.0530803 -2.0523593 -2.0523263 -1.0869551 -1.0843524 -1.0802376 -0.3413017 -0.2505956 0.1472586 0.1923779 0.2222714 0.2632066 0.2799756 0.3228606 0.3315926 0.3924921 0.4004796 0.4268394 0.4299239 0.4344507 0.5076907 0.5413504 0.5658587 0.6755486 0.7750821 0.8100296 0.8220580 0.8674393 0.8844119 0.8980290 1.0227808 1.0689316 1.1211935 1.1362769 1.1833111 1.1976041 1.2348935 1.2749774 1.3475354 1.3537713 1.5309778 1.6341966 1.6466526 1.6952004 1.7545546 1.7847702 1.8568596 1.8768576 1.9157492 1.9901971 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.350 109.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 261.086 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.230 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.7 K= 0.33333 0.23810 0.19048 145 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255387 -3.4231438 -3.4208541 -3.4184931 -3.4181517 -3.4176238 -2.4776950 -2.0549285 -2.0548376 -2.0546833 -2.0545562 -2.0544300 -2.0536228 -2.0531251 -2.0530520 -2.0523807 -2.0523654 -1.0877802 -1.0852463 -1.0799356 -0.3244531 -0.2478903 0.1416407 0.1909114 0.2082902 0.2664196 0.2914874 0.3200419 0.3378028 0.3801686 0.3891477 0.4157486 0.4237451 0.4348912 0.4926207 0.5401895 0.5567563 0.6412887 0.7790772 0.8069854 0.8315207 0.8425116 0.8787014 0.8944851 1.0418786 1.1129510 1.1255290 1.1516282 1.1989948 1.2374046 1.2727768 1.2905273 1.3219005 1.3424395 1.5450823 1.6384140 1.6724698 1.7374422 1.7938301 1.8305969 1.8508977 1.9151442 1.9378330 1.9751921 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) : 0.4 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1066.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 411.322 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.38095 0.28571 0.19048 146 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256513 -3.4241603 -3.4198711 -3.4184069 -3.4180479 -3.4177197 -2.4775828 -2.0549620 -2.0548522 -2.0547010 -2.0545513 -2.0544132 -2.0536084 -2.0530621 -2.0530041 -2.0523895 -2.0523759 -1.0883924 -1.0861562 -1.0796638 -0.3086432 -0.2450225 0.1341267 0.1707028 0.2222700 0.2689563 0.2966098 0.3255257 0.3412478 0.3683599 0.3777315 0.4066140 0.4207894 0.4365963 0.4778701 0.5378307 0.5501744 0.6011816 0.7808517 0.7993756 0.8207455 0.8474885 0.8837975 0.9028827 1.0406365 1.0977425 1.1139789 1.1728103 1.2259874 1.2504245 1.2983227 1.3162234 1.3618998 1.4043848 1.5565474 1.6647750 1.7069667 1.7462323 1.7781417 1.8383526 1.8567142 1.8953037 1.9924109 1.9967094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1238.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 458.654 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.42857 0.33333 0.19048 147 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257454 -3.4250164 -3.4190471 -3.4183339 -3.4179606 -3.4177994 -2.4774889 -2.0549851 -2.0548709 -2.0546939 -2.0545002 -2.0544009 -2.0535936 -2.0529830 -2.0529759 -2.0524051 -2.0523726 -1.0887537 -1.0870118 -1.0794432 -0.2955290 -0.2422089 0.1299823 0.1532863 0.2368198 0.2708235 0.2943840 0.3383923 0.3416363 0.3587264 0.3668426 0.4027179 0.4216587 0.4385954 0.4643950 0.5310025 0.5425858 0.5641896 0.7788309 0.7896509 0.8424321 0.8551861 0.8901164 0.9131498 1.0149152 1.0574827 1.0748303 1.1888498 1.2422134 1.2815513 1.3397756 1.3762468 1.4175783 1.4922400 1.5655143 1.6973701 1.7095443 1.7423307 1.7667959 1.7976053 1.8315216 1.9107247 1.9589161 1.9826010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1627.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1061.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 158.791 Mflops Seclr4(Backtransform (CPU)) : 0.060 104.167 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.47619 0.38095 0.19048 148 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258137 -3.4256352 -3.4184545 -3.4182822 -3.4178978 -3.4178573 -2.4774216 -2.0549719 -2.0548919 -2.0547084 -2.0544944 -2.0543789 -2.0535688 -2.0529642 -2.0529524 -2.0524283 -2.0524114 -1.0888565 -1.0877534 -1.0792887 -0.2863716 -0.2398154 0.1293829 0.1412418 0.2465038 0.2726208 0.2910725 0.3393153 0.3496665 0.3519957 0.3575509 0.4084863 0.4258442 0.4407827 0.4527006 0.5068911 0.5352939 0.5466514 0.7751326 0.8018190 0.8566051 0.8746245 0.9022253 0.9201785 0.9723463 1.0145004 1.0379081 1.1956388 1.2432299 1.3389547 1.3859324 1.4459085 1.4648097 1.5691530 1.5865376 1.6538807 1.7035248 1.7387730 1.7585122 1.7814606 1.8374148 1.8907657 1.9358064 1.9594596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1081.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 227.268 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.42857 0.19048 149 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259595 -3.4258498 -3.4182543 -3.4181478 -3.4178884 -3.4178655 -2.4773865 -2.0549918 -2.0549104 -2.0547237 -2.0545180 -2.0544104 -2.0535524 -2.0529523 -2.0529217 -2.0524566 -2.0524480 -1.0887095 -1.0883319 -1.0792100 -0.2817516 -0.2383862 0.1302152 0.1351118 0.2503698 0.2743479 0.2890476 0.3379185 0.3485888 0.3505543 0.3550798 0.4221283 0.4307676 0.4416587 0.4470763 0.4772184 0.5305614 0.5430724 0.7738644 0.8215282 0.8577208 0.8971001 0.9208034 0.9243912 0.9387815 0.9715702 1.0161954 1.1989247 1.2445182 1.3831729 1.4223021 1.4740772 1.5116173 1.5891616 1.6157747 1.6611471 1.6638866 1.6904570 1.7586598 1.7963954 1.8331049 1.9048623 1.9298002 1.9654345 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) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1197.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 131.032 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.9 K= 1.00000 0.90476 0.19048 150 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250673 -3.4250555 -3.4188663 -3.4188533 -3.4185937 -3.4172199 -2.4781780 -2.0547586 -2.0547155 -2.0546220 -2.0546063 -2.0545256 -2.0536819 -2.0533148 -2.0531882 -2.0523521 -2.0522900 -1.0832165 -1.0824512 -1.0812046 -0.3893791 -0.2572575 0.1095095 0.2381894 0.2454453 0.2517189 0.3043649 0.3283501 0.3378657 0.4114169 0.4161317 0.4592507 0.4707167 0.4712914 0.5226209 0.5870305 0.6596793 0.6706740 0.7398881 0.7646692 0.8296165 0.8507910 0.8824631 0.8889488 0.9134767 0.9456627 1.1024738 1.1393002 1.1515952 1.2108801 1.2593088 1.2779852 1.4229809 1.4617777 1.5020960 1.5056224 1.5633517 1.6180354 1.6244643 1.7275881 1.7329724 1.8146482 1.8525073 1.9187800 1.9693080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 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) : 0.4 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)) : 0.550 483.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 186.560 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.095 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 1.04762 0.95238 0.19048 151 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252219 -3.4250441 -3.4188738 -3.4186986 -3.4186107 -3.4172060 -2.4781964 -2.0547435 -2.0547408 -2.0546354 -2.0546141 -2.0545297 -2.0536982 -2.0532956 -2.0531895 -2.0523429 -2.0522567 -1.0827050 -1.0826558 -1.0812564 -0.3917165 -0.2575525 0.1068492 0.2386644 0.2473962 0.2517912 0.3024665 0.3336226 0.3399862 0.4119958 0.4155809 0.4610646 0.4739608 0.4782821 0.5163646 0.6036353 0.6460329 0.6858127 0.7288714 0.7571370 0.8351220 0.8473276 0.8818677 0.8867571 0.9097267 0.9236415 1.1050828 1.1418921 1.1620796 1.2195352 1.2669974 1.2907599 1.4174228 1.4693322 1.4892679 1.4978378 1.5513663 1.5922995 1.6227441 1.7275601 1.7499216 1.8283540 1.8444351 1.8903223 1.9921557 1.9971372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1549.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 494.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.410 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.23810 0.09524 0.23810 152 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250492 -3.4234485 -3.4204916 -3.4189134 -3.4184021 -3.4173943 -2.4779778 -2.0548358 -2.0547659 -2.0546304 -2.0545942 -2.0544917 -2.0536424 -2.0532646 -2.0531548 -2.0523586 -2.0522993 -1.0860993 -1.0828026 -1.0806634 -0.3614222 -0.2563129 0.1393208 0.2004956 0.2495885 0.2580294 0.2773314 0.3226139 0.3262678 0.4028456 0.4154056 0.4382377 0.4398654 0.4442874 0.5272605 0.5473699 0.6047573 0.6965551 0.7468476 0.8138881 0.8224800 0.8548981 0.8930180 0.9222710 0.9723634 1.0498684 1.0839040 1.1092997 1.1419841 1.1589906 1.2090752 1.3046091 1.3830149 1.4365063 1.5187664 1.5580450 1.6181749 1.6873943 1.7122272 1.7257708 1.7651526 1.8447696 1.9460550 1.9801854 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) : 0.2 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 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1499.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 499.686 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.28571 0.14286 0.23810 153 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251602 -3.4224561 -3.4215001 -3.4188259 -3.4182977 -3.4174894 -2.4778705 -2.0548348 -2.0547778 -2.0546324 -2.0545634 -2.0544501 -2.0536316 -2.0532119 -2.0530873 -2.0523508 -2.0523152 -1.0871210 -1.0834150 -1.0803796 -0.3464918 -0.2544869 0.1482046 0.1892423 0.2322049 0.2617915 0.2787769 0.3214839 0.3309852 0.3948483 0.4071067 0.4312609 0.4326488 0.4349096 0.5141980 0.5471098 0.5839811 0.6781366 0.7660782 0.8115874 0.8262557 0.8559749 0.8949723 0.9214854 0.9932299 1.0343738 1.1100948 1.1184827 1.1796541 1.1885048 1.2246074 1.3029071 1.3628719 1.3796354 1.5172035 1.5992429 1.6449967 1.6708998 1.7495259 1.7842932 1.8103192 1.8728505 1.9398350 1.9791414 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1353.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 544.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.33333 0.19048 0.23810 154 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252796 -3.4225840 -3.4213980 -3.4187333 -3.4181875 -3.4175925 -2.4777562 -2.0549141 -2.0548351 -2.0546667 -2.0545745 -2.0544313 -2.0536187 -2.0531436 -2.0530680 -2.0523721 -2.0523347 -1.0879901 -1.0842103 -1.0800882 -0.3302902 -0.2523651 0.1457940 0.1884135 0.2140723 0.2653079 0.2883696 0.3179541 0.3381738 0.3831690 0.3962992 0.4235290 0.4242765 0.4334719 0.5016084 0.5448775 0.5690735 0.6508249 0.7739973 0.8066781 0.8342260 0.8619953 0.8776329 0.9030481 1.0118703 1.0700151 1.1181502 1.1379808 1.1916263 1.2344697 1.2654507 1.2931839 1.3457943 1.3577454 1.5191862 1.6288646 1.6497463 1.7088630 1.7875947 1.8210901 1.8523011 1.8876849 1.9101997 1.9840961 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 303.381 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.23810 0.23810 155 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253968 -3.4236462 -3.4203664 -3.4186419 -3.4180786 -3.4176930 -2.4776452 -2.0549459 -2.0548506 -2.0546713 -2.0545538 -2.0544175 -2.0536073 -2.0530960 -2.0530267 -2.0523777 -2.0523465 -1.0886273 -1.0851129 -1.0798140 -0.3144207 -0.2500021 0.1380573 0.1773804 0.2176464 0.2681284 0.2950515 0.3201987 0.3428499 0.3707671 0.3851429 0.4142608 0.4204572 0.4349922 0.4877798 0.5416607 0.5588196 0.6164737 0.7783172 0.8096470 0.8242531 0.8443760 0.8875810 0.9029747 1.0199247 1.1075041 1.1132318 1.1471075 1.1961190 1.2602141 1.2774419 1.3122856 1.3723184 1.3911475 1.5345874 1.6535545 1.6614238 1.7525392 1.7722012 1.8358497 1.8448355 1.8746650 1.9650551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1179.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 465.114 Mflops Seclr4(Backtransform (CPU)) : 0.010 621.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42857 0.28571 0.23810 156 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255004 -3.4245926 -3.4194518 -3.4185613 -3.4179822 -3.4177818 -2.4775470 -2.0549731 -2.0548641 -2.0546621 -2.0545260 -2.0543926 -2.0535878 -2.0530126 -2.0529939 -2.0523790 -2.0523660 -1.0889871 -1.0860495 -1.0795801 -0.3005991 -0.2474468 0.1329401 0.1609574 0.2308611 0.2700719 0.2941737 0.3313030 0.3437852 0.3600666 0.3742174 0.4076745 0.4210600 0.4372273 0.4739941 0.5349874 0.5497037 0.5825151 0.7810600 0.7968342 0.8280187 0.8508476 0.8955346 0.9105582 1.0076477 1.0802595 1.0987197 1.1677463 1.2179979 1.2670097 1.3154803 1.3431109 1.4174078 1.4714376 1.5559924 1.6769295 1.6934070 1.7152050 1.7652898 1.7971765 1.8308399 1.9059144 1.9891326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1036.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.980 83.370 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 4.3 K= 0.47619 0.33333 0.23810 157 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255827 -3.4253382 -3.4187361 -3.4184975 -3.4179067 -3.4178522 -2.4774703 -2.0549902 -2.0548963 -2.0546857 -2.0545055 -2.0543856 -2.0535852 -2.0529784 -2.0529704 -2.0524359 -2.0523981 -1.0890586 -1.0869514 -1.0794030 -0.2902684 -0.2448775 0.1319601 0.1479734 0.2410455 0.2719587 0.2909582 0.3408629 0.3444699 0.3523409 0.3641100 0.4070906 0.4253790 0.4397869 0.4619744 0.5176188 0.5407266 0.5596563 0.7820304 0.7929671 0.8489962 0.8629331 0.9001071 0.9192139 0.9770069 1.0370983 1.0658386 1.1818492 1.2506996 1.2937619 1.3526565 1.3977316 1.4598806 1.5496104 1.5779317 1.6663141 1.7102782 1.7242768 1.7288692 1.7597400 1.8482947 1.9073085 1.9658803 1.9844345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1076.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 254.024 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.38095 0.23810 158 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258145 -3.4256348 -3.4184572 -3.4182803 -3.4178973 -3.4178587 -2.4774216 -2.0549755 -2.0549122 -2.0547041 -2.0545199 -2.0544084 -2.0535750 -2.0529639 -2.0529565 -2.0524487 -2.0524204 -1.0888551 -1.0877546 -1.0792932 -0.2841253 -0.2428140 0.1335009 0.1399122 0.2451616 0.2747497 0.2883137 0.3387802 0.3464168 0.3525307 0.3567547 0.4148559 0.4305612 0.4421267 0.4538265 0.4915663 0.5334257 0.5508637 0.7800657 0.8088466 0.8570291 0.8856995 0.9106894 0.9226204 0.9422241 0.9948161 1.0383764 1.1889547 1.2648508 1.3385867 1.3905674 1.4490773 1.4767310 1.5669043 1.6194783 1.6683589 1.6842254 1.6904504 1.7684587 1.7750979 1.8513879 1.9001138 1.9271901 1.9708476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.2 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)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 274.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 392.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.57143 0.42857 0.23810 159 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259784 -3.4256530 -3.4184430 -3.4181258 -3.4179127 -3.4178423 -2.4774049 -2.0549791 -2.0549088 -2.0547066 -2.0545215 -2.0544221 -2.0535578 -2.0529810 -2.0529388 -2.0524593 -2.0524428 -1.0884427 -1.0883702 -1.0792559 -0.2821273 -0.2420030 0.1345930 0.1371527 0.2457209 0.2763966 0.2872081 0.3377257 0.3450889 0.3522787 0.3559534 0.4229274 0.4325250 0.4396032 0.4561770 0.4750954 0.5304570 0.5488269 0.7793926 0.8220559 0.8573641 0.8929759 0.9149560 0.9218097 0.9528795 0.9537929 1.0289919 1.1913122 1.2680908 1.3668734 1.4047425 1.4612120 1.4844880 1.5684245 1.6268558 1.6488683 1.6816137 1.7094854 1.7739217 1.8155080 1.8222951 1.8999536 1.9152552 1.9755008 1.9904188 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) : 0.5 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 1755.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1463.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 508.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.841 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.85714 0.23810 160 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4249001 -3.4248741 -3.4190538 -3.4190270 -3.4185526 -3.4172559 -2.4781339 -2.0547779 -2.0547060 -2.0546270 -2.0546027 -2.0545257 -2.0536620 -2.0533282 -2.0531829 -2.0523588 -2.0523182 -1.0840258 -1.0823717 -1.0810914 -0.3825259 -0.2587856 0.1182987 0.2300906 0.2470211 0.2526658 0.3088031 0.3137458 0.3340774 0.4096674 0.4179137 0.4548367 0.4611124 0.4624505 0.5332823 0.5654127 0.6529173 0.6790443 0.7311887 0.7889364 0.8200773 0.8574106 0.8852825 0.8894234 0.9318206 0.9877825 1.0919215 1.1209496 1.1350854 1.1977833 1.2385698 1.2839573 1.4178034 1.4605746 1.5128684 1.5313607 1.5917833 1.6222101 1.6671942 1.6929850 1.7647231 1.7828506 1.8811957 1.9423636 1.9786953 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4451.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1335.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 508.743 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.578 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.90476 0.23810 161 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252035 -3.4248520 -3.4190686 -3.4187229 -3.4185860 -3.4172263 -2.4781683 -2.0547678 -2.0547315 -2.0546281 -2.0546091 -2.0545369 -2.0536568 -2.0533363 -2.0532046 -2.0523700 -2.0522866 -1.0832010 -1.0826247 -1.0811885 -0.3870687 -0.2593080 0.1133389 0.2363901 0.2458496 0.2525251 0.3050276 0.3236851 0.3378506 0.4122449 0.4158510 0.4584643 0.4664227 0.4721692 0.5228051 0.5880527 0.6376698 0.6942807 0.7297786 0.7663540 0.8267792 0.8532587 0.8858112 0.8895361 0.9246918 0.9488702 1.0973082 1.1180678 1.1504968 1.2104937 1.2574747 1.2998594 1.4106960 1.4687952 1.4979795 1.5160067 1.5859305 1.6167005 1.6257284 1.7094317 1.7513298 1.8084575 1.8500531 1.9087356 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)) : 0.010 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 161.039 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.09524 0.28571 162 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248330 -3.4229944 -3.4209553 -3.4191386 -3.4183235 -3.4174669 -2.4779134 -2.0548488 -2.0547571 -2.0546315 -2.0545754 -2.0544586 -2.0536277 -2.0532479 -2.0531161 -2.0523689 -2.0523268 -1.0872539 -1.0826743 -1.0804940 -0.3498946 -0.2583380 0.1482643 0.1872279 0.2392793 0.2605347 0.2801795 0.3192934 0.3307711 0.3968741 0.4131524 0.4321274 0.4332851 0.4378565 0.5196004 0.5551262 0.6067834 0.6760920 0.7546563 0.8128581 0.8277129 0.8470233 0.8895365 0.9251050 0.9831574 1.0313740 1.0965720 1.1146255 1.1713066 1.1817015 1.2104340 1.3312258 1.3645504 1.4050032 1.5158004 1.5610311 1.6151987 1.6874735 1.7354909 1.7666603 1.8153793 1.8665110 1.9630418 1.9684320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 426.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 291.792 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.14286 0.28571 163 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249486 -3.4220123 -3.4219564 -3.4190470 -3.4182159 -3.4175674 -2.4778106 -2.0548833 -2.0548035 -2.0546648 -2.0545655 -2.0544376 -2.0536095 -2.0531603 -2.0530800 -2.0523884 -2.0523280 -1.0881788 -1.0832841 -1.0802254 -0.3347940 -0.2569375 0.1492630 0.1815867 0.2234539 0.2644821 0.2870588 0.3152572 0.3388737 0.3868169 0.4030487 0.4242491 0.4291702 0.4314505 0.5102129 0.5519965 0.5877026 0.6546128 0.7672028 0.8067868 0.8394373 0.8520809 0.8899801 0.9167711 0.9943122 1.0285285 1.1067162 1.1255066 1.1873293 1.2253382 1.2588286 1.3066058 1.3629425 1.3793059 1.5059187 1.5901681 1.6479908 1.6831498 1.7798890 1.8093525 1.8509508 1.8680277 1.9167964 1.9828508 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.350 243.855 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 984.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 180.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 0.38095 0.19048 0.28571 164 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250672 -3.4230965 -3.4208988 -3.4189526 -3.4181054 -3.4176711 -2.4777062 -2.0549326 -2.0548351 -2.0546629 -2.0545722 -2.0544165 -2.0536134 -2.0531183 -2.0530567 -2.0523712 -2.0523466 -1.0888584 -1.0840876 -1.0799627 -0.3194001 -0.2553088 0.1418332 0.1778651 0.2186717 0.2678844 0.2936255 0.3153976 0.3449020 0.3742974 0.3924947 0.4192585 0.4208549 0.4324504 0.4989400 0.5478996 0.5724024 0.6262015 0.7724296 0.8074101 0.8405570 0.8509861 0.8824848 0.9104147 1.0012222 1.0640613 1.1144944 1.1371349 1.1864677 1.2635858 1.2673075 1.3131592 1.3806874 1.3965671 1.5122889 1.6157542 1.6583338 1.7245639 1.7738601 1.8262135 1.8327099 1.8819663 1.9236325 1.9904069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1244.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 232.036 Mflops Seclr4(Backtransform (CPU)) : 0.020 311.567 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 0.42857 0.23810 0.28571 165 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251774 -3.4241107 -3.4199135 -3.4188646 -3.4180018 -3.4177670 -2.4776092 -2.0549389 -2.0548580 -2.0546564 -2.0545545 -2.0544051 -2.0535863 -2.0530420 -2.0530061 -2.0523869 -2.0523383 -1.0892375 -1.0850144 -1.0797278 -0.3054488 -0.2533254 0.1358834 0.1662427 0.2269845 0.2702019 0.2934966 0.3241036 0.3470039 0.3625750 0.3820352 0.4133433 0.4195608 0.4347752 0.4855795 0.5419294 0.5596599 0.5963832 0.7766282 0.8144796 0.8191867 0.8462097 0.8983905 0.9135525 0.9966067 1.0923853 1.1051254 1.1430777 1.1898535 1.2508079 1.3091672 1.3355576 1.4195101 1.4525596 1.5415821 1.6466853 1.6609310 1.7284332 1.7593964 1.7794377 1.8166890 1.9130694 1.9730428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1115.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 208.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 617.205 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 0.47619 0.28571 0.28571 166 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252709 -3.4249651 -3.4190892 -3.4187904 -3.4179150 -3.4178479 -2.4775283 -2.0549630 -2.0548783 -2.0546664 -2.0545229 -2.0543764 -2.0535701 -2.0529863 -2.0529803 -2.0523874 -2.0523561 -1.0892988 -1.0859925 -1.0795390 -0.2945654 -0.2508890 0.1345013 0.1543211 0.2362219 0.2718626 0.2905083 0.3356070 0.3453041 0.3537964 0.3719056 0.4096009 0.4237933 0.4376625 0.4731783 0.5280181 0.5483628 0.5736970 0.7798413 0.7985454 0.8358990 0.8543927 0.9048281 0.9208734 0.9763761 1.0612310 1.0906695 1.1622917 1.2118401 1.2748134 1.3434691 1.3609421 1.4560561 1.5241319 1.5746638 1.6586576 1.6849525 1.7016144 1.7194735 1.7541392 1.8400695 1.9207491 1.9829063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1449.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 566.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.33333 0.28571 167 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255831 -3.4253380 -3.4187364 -3.4184964 -3.4179063 -3.4178530 -2.4774703 -2.0549833 -2.0548943 -2.0546728 -2.0545277 -2.0543995 -2.0535721 -2.0529766 -2.0529663 -2.0524278 -2.0523651 -1.0890570 -1.0869515 -1.0794081 -0.2876254 -0.2483332 0.1368310 0.1456750 0.2400871 0.2746363 0.2877585 0.3399031 0.3435022 0.3515707 0.3630774 0.4117841 0.4289596 0.4404933 0.4645001 0.5066739 0.5388038 0.5612158 0.7833623 0.7989858 0.8507157 0.8715216 0.9079078 0.9261921 0.9473543 1.0212498 1.0640869 1.1744999 1.2529234 1.3092322 1.3654073 1.4011531 1.4723766 1.5510943 1.6028903 1.6732453 1.6831567 1.6952153 1.7408837 1.7485982 1.8671472 1.9008147 1.9569492 1.9741623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1395.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 465.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.012 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.57143 0.38095 0.28571 168 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259063 -3.4253735 -3.4187088 -3.4181879 -3.4179378 -3.4178202 -2.4774401 -2.0549888 -2.0549170 -2.0546969 -2.0545319 -2.0544227 -2.0535828 -2.0529931 -2.0529629 -2.0524502 -2.0524019 -1.0885546 -1.0878196 -1.0793413 -0.2844298 -0.2466135 0.1397324 0.1411999 0.2396813 0.2780238 0.2856640 0.3378716 0.3419459 0.3548174 0.3574454 0.4190509 0.4314367 0.4398566 0.4629390 0.4890137 0.5321041 0.5562078 0.7834046 0.8139939 0.8539924 0.8807020 0.9142843 0.9232175 0.9432785 0.9801710 1.0483760 1.1802707 1.2828763 1.3353029 1.3843751 1.4314259 1.4609032 1.5364490 1.6230157 1.6582523 1.6993373 1.7104114 1.7875432 1.7903859 1.8428827 1.8806272 1.9223931 1.9815295 1.9860239 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) : 2.7 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)) : 0.230 1155.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 443.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.927 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.80952 0.28571 169 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246704 -3.4246265 -3.4193092 -3.4192647 -3.4184965 -3.4173075 -2.4780779 -2.0548048 -2.0547274 -2.0546405 -2.0545879 -2.0545099 -2.0536587 -2.0533258 -2.0531772 -2.0523772 -2.0523314 -1.0850512 -1.0822699 -1.0809452 -0.3735186 -0.2604695 0.1288812 0.2172153 0.2506633 0.2542069 0.2969473 0.3147750 0.3289990 0.4061352 0.4204039 0.4487875 0.4526556 0.4528748 0.5447286 0.5473989 0.6463634 0.6865616 0.7217926 0.8078196 0.8156271 0.8626648 0.8795598 0.8877080 0.9542603 1.0355038 1.0833223 1.1152689 1.1255164 1.1821920 1.2130144 1.2987425 1.4053991 1.4639458 1.5042055 1.5537164 1.5909724 1.6477385 1.6873573 1.7066678 1.7726585 1.8041734 1.9180116 1.9643986 1.9943363 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) : 0.5 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)) : 0.200 1304.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 188.048 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.04762 0.85714 0.28571 170 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251141 -3.4245963 -3.4193283 -3.4188192 -3.4185450 -3.4172628 -2.4781243 -2.0547845 -2.0547249 -2.0546202 -2.0545950 -2.0545142 -2.0536438 -2.0533228 -2.0531747 -2.0523528 -2.0522903 -1.0840061 -1.0825426 -1.0810769 -0.3800396 -0.2610724 0.1222596 0.2279371 0.2484587 0.2535584 0.3089292 0.3093656 0.3339294 0.4097498 0.4182129 0.4541820 0.4578858 0.4635268 0.5317356 0.5684032 0.6362288 0.6948367 0.7244307 0.7871846 0.8187172 0.8590329 0.8841315 0.8941795 0.9395326 0.9898662 1.0863621 1.1048834 1.1395823 1.1928994 1.2481485 1.3037058 1.4025769 1.4699998 1.5026812 1.5384316 1.6010640 1.6340788 1.6553743 1.6936287 1.7763228 1.7863056 1.8791529 1.9346265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 588.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 323.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.90476 0.28571 171 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252742 -3.4245790 -3.4193420 -3.4186593 -3.4185617 -3.4172480 -2.4781402 -2.0547560 -2.0547534 -2.0546315 -2.0545987 -2.0545147 -2.0536473 -2.0533228 -2.0531862 -2.0523563 -2.0523070 -1.0832269 -1.0830528 -1.0811227 -0.3822674 -0.2612810 0.1199502 0.2314518 0.2475863 0.2538519 0.3071274 0.3131150 0.3364481 0.4137661 0.4146031 0.4561081 0.4598708 0.4684667 0.5247531 0.5837874 0.6195435 0.7159890 0.7163225 0.7724888 0.8239974 0.8611419 0.8850879 0.8930004 0.9464077 0.9612457 1.0899478 1.0971367 1.1498453 1.1930514 1.2543280 1.3214546 1.4001921 1.4747750 1.5051103 1.5204726 1.6112590 1.6123520 1.6474895 1.6880027 1.7781508 1.8165540 1.8351287 1.9171610 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1207.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 140.909 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.33333 0.09524 0.33333 172 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245521 -3.4225177 -3.4214424 -3.4194268 -3.4182368 -3.4175493 -2.4778533 -2.0548735 -2.0547582 -2.0546515 -2.0545703 -2.0544317 -2.0536148 -2.0532015 -2.0530876 -2.0523873 -2.0523237 -1.0883274 -1.0825539 -1.0803358 -0.3376930 -0.2612074 0.1520915 0.1750349 0.2318317 0.2637978 0.2872066 0.3122645 0.3396154 0.3906993 0.4089852 0.4239935 0.4275220 0.4337478 0.5181952 0.5607419 0.6107027 0.6535134 0.7601514 0.8061742 0.8343077 0.8477087 0.8775972 0.9255258 0.9992926 1.0129822 1.0938565 1.1226763 1.1791508 1.2103275 1.2499982 1.3233269 1.3771543 1.3954718 1.5014747 1.5590147 1.6180863 1.6976273 1.7581493 1.7944218 1.8430326 1.8859493 1.9299597 1.9718877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2093.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1004.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 130.345 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.38095 0.14286 0.33333 173 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246694 -3.4225235 -3.4214569 -3.4193313 -3.4181262 -3.4176528 -2.4777603 -2.0549016 -2.0547923 -2.0546505 -2.0545607 -2.0544248 -2.0535897 -2.0531312 -2.0530648 -2.0523866 -2.0523238 -1.0890637 -1.0831731 -1.0800956 -0.3232379 -0.2604415 0.1453280 0.1728382 0.2245421 0.2679771 0.2931637 0.3106258 0.3470801 0.3790987 0.3991192 0.4178150 0.4237449 0.4301592 0.5108793 0.5555787 0.5921807 0.6304328 0.7659738 0.8056627 0.8435521 0.8570860 0.8811446 0.9143201 0.9996906 1.0210559 1.1020318 1.1319354 1.1818482 1.2534142 1.2813117 1.3035846 1.3799923 1.4195933 1.4977390 1.5843922 1.6517330 1.6975711 1.7794569 1.7976069 1.8282222 1.8988247 1.9059285 1.9755012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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) : 1.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1097.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 265.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.19048 0.33333 174 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247840 -3.4235833 -3.4204232 -3.4192377 -3.4180190 -3.4177544 -2.4776700 -2.0549411 -2.0548410 -2.0546742 -2.0545753 -2.0544203 -2.0535921 -2.0530805 -2.0530497 -2.0523879 -2.0523380 -1.0894824 -1.0839987 -1.0798734 -0.3096856 -0.2592575 0.1384665 0.1672793 0.2268789 0.2712698 0.2928023 0.3172725 0.3507829 0.3666454 0.3895884 0.4159097 0.4185788 0.4315224 0.4993679 0.5505651 0.5746003 0.6048040 0.7705046 0.8106406 0.8395649 0.8437732 0.8936353 0.9162715 0.9913908 1.0574389 1.1120501 1.1316010 1.1789366 1.2501739 1.2902184 1.3393188 1.4146385 1.4483253 1.5294663 1.6107091 1.6551797 1.7242962 1.7471495 1.7667883 1.7998262 1.9188476 1.9416420 1.9837058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2005.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1336.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 377.477 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.014 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.47619 0.23810 0.33333 175 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248855 -3.4245271 -3.4195061 -3.4191546 -3.4179230 -3.4178436 -2.4775904 -2.0549401 -2.0548619 -2.0546546 -2.0545290 -2.0543687 -2.0535552 -2.0529999 -2.0529904 -2.0523497 -2.0523190 -1.0895559 -1.0849618 -1.0796848 -0.2988508 -0.2572248 0.1364748 0.1586666 0.2331530 0.2731959 0.2895875 0.3275316 0.3497676 0.3565672 0.3801547 0.4130589 0.4210125 0.4345413 0.4864116 0.5403885 0.5585383 0.5847264 0.7740837 0.8134228 0.8242517 0.8477329 0.9057401 0.9260291 0.9752727 1.0819799 1.0932236 1.1406559 1.1882071 1.2431769 1.3302797 1.3612021 1.4429065 1.5042166 1.5739120 1.6347790 1.6481699 1.6979666 1.7238453 1.7455178 1.8145650 1.9388562 1.9624508 1.9913025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2699.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 495.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 129.584 Mflops Seclr4(Backtransform (CPU)) : 0.120 51.917 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.1 K= 0.52381 0.28571 0.33333 176 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252707 -3.4249658 -3.4190889 -3.4187896 -3.4179147 -3.4178482 -2.4775282 -2.0549574 -2.0548877 -2.0546556 -2.0545502 -2.0543946 -2.0535537 -2.0529913 -2.0529753 -2.0523884 -2.0523202 -1.0892975 -1.0859926 -1.0795442 -0.2918734 -0.2543298 0.1393070 0.1511304 0.2361448 0.2750082 0.2871592 0.3345316 0.3458259 0.3520791 0.3711441 0.4123920 0.4264219 0.4379561 0.4766078 0.5217725 0.5470540 0.5720994 0.7777861 0.8018848 0.8415088 0.8577971 0.9084273 0.9337769 0.9521184 1.0483272 1.0871812 1.1578743 1.2088930 1.2807079 1.3640509 1.3678031 1.4671291 1.5362932 1.5822021 1.6530578 1.6672680 1.7005715 1.7147746 1.7409255 1.8567401 1.9113430 1.9689031 1.9830874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1291.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 467.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 636.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.57143 0.33333 0.33333 177 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257460 -3.4250173 -3.4190472 -3.4183331 -3.4179602 -3.4178002 -2.4774888 -2.0549586 -2.0549116 -2.0546699 -2.0545385 -2.0544083 -2.0535600 -2.0530012 -2.0529797 -2.0523961 -2.0523400 -1.0887501 -1.0870131 -1.0794575 -0.2884343 -0.2516176 0.1437470 0.1469177 0.2342256 0.2783777 0.2851516 0.3348698 0.3422444 0.3542227 0.3637339 0.4161864 0.4296088 0.4393652 0.4721212 0.5066760 0.5368886 0.5648515 0.7825204 0.8052331 0.8509209 0.8661567 0.9114988 0.9294364 0.9443635 1.0112955 1.0701077 1.1679181 1.2540930 1.3178273 1.3751631 1.3821761 1.4581597 1.5129644 1.6124347 1.6487246 1.6884835 1.7219503 1.7659071 1.7691715 1.8520057 1.8952341 1.9413016 1.9615230 1.9942769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1087.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 194.968 Mflops Seclr4(Backtransform (CPU)) : 0.030 214.987 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.61905 0.38095 0.33333 178 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259089 -3.4250347 -3.4190331 -3.4181781 -3.4179761 -3.4177833 -2.4774753 -2.0549870 -2.0549214 -2.0546799 -2.0545420 -2.0544265 -2.0535687 -2.0530111 -2.0529794 -2.0524493 -2.0523690 -1.0880733 -1.0878493 -1.0794282 -0.2874580 -0.2505130 0.1438401 0.1478076 0.2323803 0.2815206 0.2829700 0.3339839 0.3409898 0.3568358 0.3598438 0.4200399 0.4299884 0.4383632 0.4713174 0.5016860 0.5319365 0.5625240 0.7838242 0.8136949 0.8485840 0.8673981 0.9173921 0.9174695 0.9677179 0.9770280 1.0641294 1.1712101 1.2888732 1.3148417 1.3770053 1.4096234 1.4307054 1.5014579 1.6110193 1.6651123 1.7203585 1.7213518 1.7840697 1.7845185 1.8469624 1.8816898 1.9186453 1.9707798 1.9827444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4410.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.510 105.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 153.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 4.8 K= 1.00000 0.76190 0.33333 179 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243824 -3.4243186 -3.4196249 -3.4195609 -3.4184269 -3.4173725 -2.4780147 -2.0548559 -2.0547385 -2.0546472 -2.0545816 -2.0545057 -2.0536537 -2.0533026 -2.0531704 -2.0523775 -2.0523147 -1.0861996 -1.0821547 -1.0807783 -0.3627356 -0.2624068 0.1399705 0.2017367 0.2519280 0.2564647 0.2840337 0.3220318 0.3229323 0.4018430 0.4217880 0.4413412 0.4427640 0.4464384 0.5350370 0.5557436 0.6420008 0.6810145 0.7252646 0.8039180 0.8252827 0.8646380 0.8709232 0.8824896 0.9789408 1.0608106 1.0899645 1.1263175 1.1311687 1.1728301 1.1871047 1.3236561 1.3836616 1.4681028 1.4725501 1.5610494 1.5940971 1.6779077 1.7072989 1.7175705 1.8125724 1.8336212 1.9419234 1.9939715 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 492.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 351.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.80952 0.33333 180 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249548 -3.4242828 -3.4196485 -3.4189865 -3.4184893 -3.4173136 -2.4780682 -2.0548138 -2.0547247 -2.0546204 -2.0545855 -2.0545061 -2.0536467 -2.0533171 -2.0531636 -2.0523622 -2.0523203 -1.0850280 -1.0824382 -1.0809313 -0.3709022 -0.2628614 0.1327233 0.2155739 0.2523162 0.2552320 0.2924268 0.3150369 0.3286162 0.4055050 0.4207673 0.4483023 0.4497074 0.4550286 0.5414162 0.5515302 0.6361903 0.6879642 0.7240099 0.8057854 0.8127586 0.8584446 0.8811725 0.8933866 0.9578029 1.0357560 1.0815697 1.1027901 1.1352577 1.1734963 1.2353485 1.3130850 1.3901582 1.4644755 1.4941050 1.5570623 1.5978326 1.6660823 1.6744663 1.7195212 1.7605674 1.8243119 1.9152452 1.9634695 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1191.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 273.067 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.85714 0.33333 181 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252715 -3.4242490 -3.4196761 -3.4186709 -3.4185226 -3.4172829 -2.4780963 -2.0547938 -2.0547517 -2.0546218 -2.0545963 -2.0545163 -2.0536244 -2.0533119 -2.0531680 -2.0523550 -2.0523011 -1.0839558 -1.0830347 -1.0810130 -0.3751515 -0.2631170 0.1287588 0.2231384 0.2513500 0.2552720 0.2985043 0.3107844 0.3328546 0.4107071 0.4165784 0.4520843 0.4526206 0.4617989 0.5294328 0.5704819 0.6149176 0.7002410 0.7290829 0.7844171 0.8206120 0.8670456 0.8841338 0.8968421 0.9571417 0.9964791 1.0810632 1.0897459 1.1475617 1.1705541 1.2557404 1.3324456 1.3886956 1.4684264 1.5063147 1.5406413 1.6049518 1.6291282 1.6717714 1.7004498 1.7892718 1.8148981 1.8586055 1.9430715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 507.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 379.979 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.38095 0.09524 0.38095 182 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242135 -3.4220291 -3.4219408 -3.4197716 -3.4181422 -3.4176400 -2.4778028 -2.0548867 -2.0547787 -2.0546550 -2.0545739 -2.0544369 -2.0536104 -2.0531697 -2.0530805 -2.0523993 -2.0523241 -1.0892251 -1.0824534 -1.0802026 -0.3256725 -0.2650100 0.1485955 0.1660801 0.2316887 0.2679418 0.2936620 0.3061001 0.3490021 0.3847136 0.4043852 0.4162329 0.4206147 0.4311987 0.5226786 0.5638269 0.6161969 0.6299500 0.7605085 0.8034251 0.8372733 0.8534449 0.8666185 0.9250673 0.9927737 1.0188878 1.0911713 1.1284270 1.1762417 1.2381438 1.2777430 1.3109914 1.3856010 1.4338991 1.4891970 1.5612056 1.6249211 1.7047851 1.7656577 1.7860814 1.8304385 1.8881558 1.9221607 1.9591470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 257.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 185.220 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 0.42857 0.14286 0.38095 183 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243287 -3.4230216 -3.4209687 -3.4196740 -3.4180323 -3.4177441 -2.4777240 -2.0549164 -2.0547991 -2.0546625 -2.0545665 -2.0544265 -2.0535988 -2.0531114 -2.0530714 -2.0523918 -2.0523348 -1.0896996 -1.0830934 -1.0800030 -0.3129861 -0.2647502 0.1405349 0.1645013 0.2304570 0.2725004 0.2926816 0.3109358 0.3547122 0.3722648 0.3960724 0.4132097 0.4182631 0.4292374 0.5150080 0.5587604 0.5962273 0.6078764 0.7640254 0.8062732 0.8425707 0.8570421 0.8816799 0.9164929 0.9904208 1.0274037 1.1020794 1.1333181 1.1694001 1.2703657 1.2729100 1.3227314 1.4061544 1.4574807 1.5224285 1.5884069 1.6542422 1.6917004 1.7344689 1.7752932 1.7896872 1.8958120 1.9481855 1.9550288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.4 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1220.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 342.654 Mflops Seclr4(Backtransform (CPU)) : 0.010 625.000 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.0, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.19048 0.38095 184 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244364 -3.4240329 -3.4199812 -3.4195829 -3.4179294 -3.4178411 -2.4776511 -2.0549196 -2.0548295 -2.0546573 -2.0545717 -2.0544022 -2.0535601 -2.0530544 -2.0530195 -2.0523834 -2.0523267 -1.0898074 -1.0839519 -1.0798278 -0.3027516 -0.2633180 0.1376507 0.1600654 0.2328520 0.2757910 0.2883013 0.3198553 0.3551549 0.3608122 0.3879620 0.4147004 0.4172615 0.4311639 0.5021015 0.5534761 0.5727349 0.5915226 0.7682965 0.8146800 0.8310246 0.8468466 0.8990835 0.9250713 0.9802739 1.0580222 1.1034632 1.1259905 1.1810402 1.2360528 1.3039886 1.3687889 1.4135296 1.5024045 1.5731225 1.6167709 1.6282868 1.6870270 1.7187794 1.7365965 1.7979665 1.9138374 1.9582886 1.9674268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 456.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 161.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.503 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 0.52381 0.23810 0.38095 185 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248853 -3.4245270 -3.4195070 -3.4191543 -3.4179224 -3.4178439 -2.4775903 -2.0549445 -2.0548595 -2.0546424 -2.0545476 -2.0543962 -2.0535475 -2.0530034 -2.0529865 -2.0523604 -2.0523297 -1.0895552 -1.0849619 -1.0796896 -0.2964493 -0.2602284 0.1404386 0.1551353 0.2339930 0.2768119 0.2861516 0.3267250 0.3506508 0.3545708 0.3797838 0.4141285 0.4229473 0.4348414 0.4900690 0.5380756 0.5576278 0.5809857 0.7710648 0.8118730 0.8300894 0.8510292 0.9061561 0.9339278 0.9642352 1.0726032 1.0881895 1.1409138 1.1898866 1.2394020 1.3346406 1.3806767 1.4485328 1.5225961 1.5713044 1.6289648 1.6421114 1.6963927 1.7098130 1.7384681 1.8356095 1.9110703 1.9549885 1.9908294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 440.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 183.607 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.417 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.57143 0.28571 0.38095 186 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255008 -3.4245933 -3.4194514 -3.4185609 -3.4179822 -3.4177823 -2.4775469 -2.0549536 -2.0548951 -2.0546438 -2.0545606 -2.0544014 -2.0535804 -2.0530226 -2.0529930 -2.0523777 -2.0523432 -1.0889844 -1.0860500 -1.0795952 -0.2936787 -0.2565192 0.1461526 0.1525069 0.2306266 0.2777816 0.2858497 0.3287578 0.3451003 0.3546699 0.3719568 0.4158974 0.4274217 0.4377808 0.4829767 0.5230535 0.5466013 0.5734936 0.7751166 0.8051901 0.8448329 0.8562050 0.9056865 0.9332387 0.9552798 1.0425041 1.0887661 1.1566327 1.2089287 1.2851203 1.3471483 1.3799523 1.4547551 1.4974380 1.5879737 1.6317009 1.6581578 1.7264296 1.7561995 1.7616213 1.8518132 1.8987488 1.9362273 1.9753230 1.9979075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1322.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 224.823 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.012 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 0.61905 0.33333 0.38095 187 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258238 -3.4246278 -3.4194229 -3.4182513 -3.4180132 -3.4177498 -2.4775243 -2.0549581 -2.0549171 -2.0546575 -2.0545571 -2.0544146 -2.0535762 -2.0530471 -2.0529966 -2.0523978 -2.0523609 -1.0881712 -1.0871238 -1.0795473 -0.2928292 -0.2540903 0.1472909 0.1558470 0.2256374 0.2799116 0.2851151 0.3280755 0.3420235 0.3574188 0.3659347 0.4193106 0.4291436 0.4378136 0.4796817 0.5200391 0.5353484 0.5693692 0.7797234 0.8084094 0.8490314 0.8553822 0.9105944 0.9188197 0.9735231 1.0075361 1.0812420 1.1639431 1.2552458 1.3021700 1.3574840 1.3820208 1.4226866 1.4718823 1.6088686 1.6530456 1.7049566 1.7370879 1.7600580 1.7686773 1.8599652 1.8981532 1.9317861 1.9513081 1.9901420 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) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 63 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)) : 0.690 501.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.547 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.71429 0.38095 188 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240409 -3.4239575 -3.4199946 -3.4199104 -3.4183455 -3.4174489 -2.4779501 -2.0548681 -2.0547632 -2.0546390 -2.0545551 -2.0544686 -2.0536343 -2.0532784 -2.0531271 -2.0523958 -2.0523025 -1.0873681 -1.0820369 -1.0806050 -0.3506831 -0.2647700 0.1497370 0.1846572 0.2471444 0.2595115 0.2819324 0.3158788 0.3306784 0.3976015 0.4206877 0.4321484 0.4328129 0.4422324 0.5297622 0.5647007 0.6418171 0.6630739 0.7387155 0.7992834 0.8211496 0.8573560 0.8726455 0.8794788 1.0038388 1.0466918 1.1107571 1.1352279 1.1527450 1.1660627 1.1981969 1.3489657 1.3631539 1.4380449 1.4672400 1.5512777 1.6020689 1.7044011 1.7355075 1.7387025 1.8355830 1.8680441 1.9518899 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) : 0.1 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)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1449.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 130.786 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 2.9 K= 1.04762 0.76190 0.38095 189 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247300 -3.4239189 -3.4200210 -3.4192207 -3.4184207 -3.4173775 -2.4780051 -2.0548427 -2.0547541 -2.0546332 -2.0545687 -2.0544796 -2.0536326 -2.0532871 -2.0531631 -2.0523894 -2.0523349 -1.0861729 -1.0823201 -1.0807640 -0.3600400 -0.2647770 0.1434113 0.2005578 0.2531361 0.2577920 0.2804267 0.3217410 0.3226907 0.4004725 0.4216185 0.4410663 0.4416483 0.4485066 0.5390498 0.5516851 0.6368339 0.6729501 0.7320772 0.8048818 0.8203035 0.8476708 0.8842908 0.8851968 0.9792955 1.0586880 1.0933793 1.1139500 1.1458086 1.1623713 1.2194335 1.3322972 1.3730271 1.4364107 1.4869745 1.5630177 1.6049109 1.6852853 1.7078106 1.7336191 1.7927368 1.8458572 1.9444081 1.9881085 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 529.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.80952 0.38095 190 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251962 -3.4238695 -3.4200626 -3.4187563 -3.4184689 -3.4173320 -2.4780404 -2.0548206 -2.0547674 -2.0546129 -2.0545831 -2.0544803 -2.0536225 -2.0533047 -2.0531635 -2.0523893 -2.0523132 -1.0849638 -1.0829275 -1.0808686 -0.3659974 -0.2648405 0.1388639 0.2120190 0.2549669 0.2575850 0.2826805 0.3159842 0.3275570 0.4051464 0.4184615 0.4455346 0.4468077 0.4552811 0.5354793 0.5556483 0.6172028 0.6820949 0.7376994 0.7976698 0.8165571 0.8572285 0.8883095 0.9028405 0.9636999 1.0399492 1.0818195 1.0896730 1.1472916 1.1549939 1.2571271 1.3368449 1.3772943 1.4410165 1.5065738 1.5618675 1.6059559 1.6458319 1.7060852 1.7303195 1.7625435 1.8510536 1.8945549 1.9548183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1442.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 549.617 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 1.14286 0.85714 0.38095 191 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253562 -3.4238524 -3.4200769 -3.4185965 -3.4184852 -3.4173166 -2.4780525 -2.0547934 -2.0547607 -2.0546101 -2.0545954 -2.0545113 -2.0536133 -2.0533063 -2.0531624 -2.0523543 -2.0523104 -1.0840055 -1.0836747 -1.0809054 -0.3680398 -0.2648742 0.1372442 0.2160358 0.2559628 0.2570248 0.2842182 0.3136189 0.3297193 0.4113432 0.4126973 0.4465309 0.4488549 0.4579530 0.5292355 0.5672802 0.6024868 0.6868808 0.7425635 0.7853377 0.8213320 0.8758142 0.8852002 0.8956487 0.9758687 1.0140973 1.0732559 1.0894272 1.1489703 1.1533252 1.2641178 1.3546597 1.3720102 1.4480821 1.5216120 1.5525476 1.6087527 1.6219581 1.6780071 1.7359952 1.8118221 1.8287449 1.8575266 1.9416775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1375.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 559.713 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.09524 0.42857 192 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238236 -3.4224396 -3.4215386 -3.4201634 -3.4180421 -3.4177368 -2.4777664 -2.0548956 -2.0547784 -2.0546707 -2.0545540 -2.0544185 -2.0535937 -2.0531334 -2.0530748 -2.0523655 -2.0523390 -1.0898697 -1.0823803 -1.0801062 -0.3151028 -0.2694249 0.1418284 0.1605282 0.2357933 0.2729776 0.2933782 0.3054838 0.3583089 0.3790590 0.4004955 0.4101369 0.4139437 0.4292657 0.5313060 0.5658426 0.6058500 0.6229748 0.7584836 0.8025950 0.8395314 0.8456919 0.8748702 0.9265397 0.9723263 1.0343135 1.0953234 1.1301373 1.1663916 1.2559900 1.2872381 1.3018473 1.4078819 1.4587138 1.5218406 1.5715883 1.6350060 1.6868397 1.7245002 1.7625951 1.8104819 1.8830816 1.9285811 1.9448386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1336.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 629.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.014 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.47619 0.14286 0.42857 193 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239340 -3.4234951 -3.4205015 -3.4200663 -3.4179351 -3.4178386 -2.4777049 -2.0548979 -2.0547857 -2.0546541 -2.0545589 -2.0544070 -2.0535800 -2.0530788 -2.0530426 -2.0523639 -2.0523372 -1.0900304 -1.0830510 -1.0799550 -0.3059551 -0.2686973 0.1379690 0.1590980 0.2353143 0.2782093 0.2873479 0.3131780 0.3609400 0.3665574 0.3943742 0.4118224 0.4137676 0.4288964 0.5201889 0.5634639 0.5870673 0.6010251 0.7624846 0.8072757 0.8402778 0.8533008 0.8841401 0.9267542 0.9736741 1.0386153 1.1077714 1.1250070 1.1626584 1.2622283 1.2800190 1.3488112 1.3926196 1.5084818 1.5674051 1.6086048 1.6289444 1.6737083 1.6866588 1.7298226 1.8098381 1.8819645 1.9288299 1.9775866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2699.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1518.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 372.369 Mflops Seclr4(Backtransform (CPU)) : 0.010 623.002 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.52381 0.19048 0.42857 194 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244364 -3.4240326 -3.4199809 -3.4195829 -3.4179300 -3.4178409 -2.4776510 -2.0549310 -2.0548250 -2.0546330 -2.0545644 -2.0544174 -2.0535671 -2.0530530 -2.0530109 -2.0523717 -2.0523233 -1.0898069 -1.0839514 -1.0798316 -0.3009386 -0.2655411 0.1402894 0.1571006 0.2340922 0.2798769 0.2846080 0.3191601 0.3559444 0.3592535 0.3879084 0.4144465 0.4186698 0.4317103 0.5055558 0.5551461 0.5691237 0.5883683 0.7658996 0.8181629 0.8250178 0.8521478 0.8978821 0.9279504 0.9779766 1.0580406 1.0931208 1.1307062 1.1885002 1.2247373 1.3071895 1.3849974 1.4092786 1.5166523 1.5733082 1.6168456 1.6221491 1.6813850 1.7072110 1.7336545 1.8221874 1.8907844 1.9445896 1.9717616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2024.755 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1157.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 284.176 Mflops Seclr4(Backtransform (CPU)) : 0.020 311.501 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.57143 0.23810 0.42857 195 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251778 -3.4241105 -3.4199133 -3.4188636 -3.4180013 -3.4177666 -2.4776091 -2.0549397 -2.0548486 -2.0546236 -2.0545602 -2.0544052 -2.0535620 -2.0530496 -2.0529993 -2.0523549 -2.0523232 -1.0892352 -1.0850138 -1.0797413 -0.2995490 -0.2609692 0.1467496 0.1566727 0.2294280 0.2772282 0.2871593 0.3216877 0.3482427 0.3578989 0.3809309 0.4164317 0.4249783 0.4354749 0.4948130 0.5378266 0.5609472 0.5808307 0.7682850 0.8112885 0.8317115 0.8566673 0.8995553 0.9300940 0.9713307 1.0648268 1.0905666 1.1473664 1.1929957 1.2382579 1.3226554 1.3829109 1.4400179 1.4859629 1.5608452 1.6204933 1.6318401 1.7190204 1.7493216 1.7676817 1.8451589 1.8846169 1.9310650 1.9813009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1262.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 297.860 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.064 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.61905 0.28571 0.42857 196 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256512 -3.4241610 -3.4198709 -3.4184068 -3.4180480 -3.4177191 -2.4775825 -2.0549490 -2.0549003 -2.0546374 -2.0545789 -2.0544162 -2.0535794 -2.0530663 -2.0530087 -2.0523823 -2.0523596 -1.0883878 -1.0861569 -1.0796873 -0.2996918 -0.2572624 0.1502024 0.1623153 0.2215129 0.2770728 0.2883170 0.3215335 0.3431464 0.3594247 0.3741169 0.4193250 0.4285054 0.4370302 0.4891388 0.5310542 0.5504770 0.5759683 0.7723788 0.8066933 0.8415858 0.8561461 0.9007243 0.9219954 0.9786663 1.0413941 1.0940728 1.1613205 1.2113778 1.2843043 1.3120934 1.3802695 1.4172449 1.4533685 1.5976244 1.6283680 1.6693564 1.7353209 1.7624788 1.7794957 1.8507276 1.9022878 1.9191192 1.9674624 1.9951079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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) : 2.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 261.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 167.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 642.917 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 3.0 K= 0.66667 0.33333 0.42857 197 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258136 -3.4241778 -3.4198560 -3.4182494 -3.4180630 -3.4177026 -2.4775734 -2.0549250 -2.0549208 -2.0546257 -2.0545563 -2.0544138 -2.0535845 -2.0530658 -2.0530091 -2.0523887 -2.0523569 -1.0875132 -1.0871288 -1.0796688 -0.2998912 -0.2558843 0.1504643 0.1671637 0.2167837 0.2776392 0.2883722 0.3211289 0.3412847 0.3613462 0.3704229 0.4209758 0.4297037 0.4367679 0.4870966 0.5338848 0.5421537 0.5741635 0.7752477 0.8065414 0.8429247 0.8553176 0.9083707 0.9087479 1.0067918 1.0080051 1.0932343 1.1652114 1.2516567 1.2638697 1.3328822 1.3788880 1.3903839 1.4368226 1.6152694 1.6685019 1.7000086 1.7258753 1.7361261 1.7489297 1.8821564 1.9134230 1.9222949 1.9643938 1.9931541 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) : 0.6 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 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 833.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 294.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.66667 0.42857 198 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236541 -3.4235515 -3.4204088 -3.4203053 -3.4182547 -3.4175349 -2.4778898 -2.0548867 -2.0547703 -2.0546803 -2.0545565 -2.0544568 -2.0536179 -2.0532416 -2.0531178 -2.0523603 -2.0523208 -1.0884544 -1.0819269 -1.0804413 -0.3380310 -0.2677596 0.1561703 0.1673817 0.2420817 0.2633474 0.2870996 0.3084967 0.3402640 0.3940285 0.4172610 0.4210594 0.4237266 0.4387432 0.5323042 0.5702492 0.6399950 0.6469316 0.7501799 0.7963426 0.8147126 0.8404378 0.8807462 0.8816727 1.0204334 1.0349134 1.1124717 1.1307147 1.1702338 1.1743232 1.2462804 1.3283681 1.3850060 1.4293751 1.4536261 1.5403913 1.6101626 1.7219214 1.7581922 1.7658868 1.8362432 1.9110446 1.9338474 1.9711739 1.9958957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1353.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 490.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.71429 0.42857 199 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244436 -3.4235110 -3.4204369 -3.4195161 -3.4183403 -3.4174528 -2.4779406 -2.0548644 -2.0547588 -2.0546510 -2.0545542 -2.0544417 -2.0536223 -2.0532754 -2.0531250 -2.0523813 -2.0523207 -1.0873383 -1.0821997 -1.0805904 -0.3479666 -0.2670038 0.1524780 0.1837865 0.2474349 0.2608211 0.2802799 0.3150667 0.3306233 0.3955005 0.4194809 0.4327516 0.4329047 0.4444979 0.5344235 0.5594110 0.6393914 0.6529163 0.7432979 0.8011532 0.8171580 0.8448851 0.8697879 0.8916367 1.0022529 1.0469325 1.1145911 1.1231761 1.1642893 1.1810274 1.2148397 1.3397037 1.3710919 1.4033288 1.4786296 1.5570543 1.6150470 1.7099156 1.7307760 1.7575697 1.8222814 1.8611166 1.9660497 1.9957304 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1520.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 261.086 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.76190 0.42857 200 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250491 -3.4234486 -3.4204915 -3.4189134 -3.4184021 -3.4173939 -2.4779775 -2.0548476 -2.0547770 -2.0546259 -2.0545723 -2.0544511 -2.0536048 -2.0532803 -2.0531326 -2.0523643 -2.0523032 -1.0860969 -1.0828021 -1.0807028 -0.3551916 -0.2665681 0.1489062 0.1984577 0.2526224 0.2606543 0.2745073 0.3205420 0.3231717 0.3984586 0.4181851 0.4394836 0.4400894 0.4503944 0.5385340 0.5480606 0.6213279 0.6620795 0.7455463 0.8067626 0.8142468 0.8391366 0.8926614 0.9049982 0.9743347 1.0613590 1.0959551 1.0986047 1.1488690 1.1661286 1.2539435 1.3388546 1.3724396 1.4015627 1.5051053 1.5692625 1.6176056 1.6734611 1.7318105 1.7581721 1.7670564 1.8561718 1.9332544 1.9647592 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) : 0.5 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 624.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 177.811 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 1.14286 0.80952 0.42857 201 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253660 -3.4234150 -3.4205204 -3.4185989 -3.4184343 -3.4173626 -2.4779968 -2.0548113 -2.0547871 -2.0546002 -2.0545809 -2.0544433 -2.0536057 -2.0532951 -2.0531470 -2.0523453 -2.0523167 -1.0848743 -1.0836808 -1.0807630 -0.3589816 -0.2663865 0.1468278 0.2068618 0.2570812 0.2615372 0.2701434 0.3177996 0.3248844 0.4042268 0.4128604 0.4411840 0.4441592 0.4543602 0.5310674 0.5573038 0.6016834 0.6683641 0.7519046 0.7889591 0.8199256 0.8645226 0.8943132 0.9041967 0.9807913 1.0436749 1.0797219 1.0870185 1.1422695 1.1602974 1.2736651 1.3463434 1.3720877 1.4199914 1.5265228 1.5765474 1.6140556 1.6355997 1.6890637 1.7696720 1.7908263 1.8593718 1.8850572 1.9260208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 404.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 135.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 623.002 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.9, HORB = 0.0, DIAG = 3.0 K= 0.47619 0.09524 0.47619 202 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233914 -3.4229264 -3.4210572 -3.4205951 -3.4179396 -3.4178369 -2.4777473 -2.0548987 -2.0547789 -2.0546716 -2.0545433 -2.0544036 -2.0535736 -2.0531038 -2.0530536 -2.0523690 -2.0523431 -1.0902058 -1.0823421 -1.0800552 -0.3082271 -0.2729960 0.1373068 0.1576646 0.2392489 0.2783422 0.2880000 0.3080472 0.3666299 0.3734493 0.3979643 0.4074636 0.4090228 0.4281533 0.5396039 0.5696325 0.5870706 0.6264708 0.7571872 0.8021700 0.8345730 0.8453824 0.8837306 0.9345323 0.9520806 1.0418802 1.1051438 1.1331561 1.1492662 1.2625102 1.2922863 1.3048916 1.3930312 1.5116616 1.5582703 1.6007332 1.6369410 1.6493517 1.6727318 1.7231591 1.8385213 1.8639112 1.8982878 1.9787280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 415.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 159.554 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.7 K= 0.52381 0.14286 0.47619 203 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239344 -3.4234951 -3.4205021 -3.4200665 -3.4179360 -3.4178386 -2.4777050 -2.0549138 -2.0548085 -2.0546620 -2.0545513 -2.0543988 -2.0535929 -2.0530869 -2.0530476 -2.0523651 -2.0523441 -1.0900304 -1.0830515 -1.0799574 -0.3049678 -0.2698885 0.1391623 0.1574967 0.2362421 0.2809579 0.2848658 0.3127467 0.3612137 0.3658978 0.3944363 0.4116870 0.4140851 0.4293918 0.5229517 0.5667301 0.5791422 0.6023391 0.7613951 0.8086619 0.8364242 0.8545819 0.8832440 0.9292868 0.9717182 1.0404356 1.1038503 1.1304054 1.1622503 1.2572938 1.2819803 1.3561850 1.3882332 1.5132230 1.5720229 1.6086154 1.6250620 1.6663216 1.6896903 1.7252108 1.8289104 1.8679479 1.9209398 1.9735466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1115.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 268.103 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.57143 0.19048 0.47619 204 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247840 -3.4235825 -3.4204227 -3.4192378 -3.4180182 -3.4177535 -2.4776699 -2.0549310 -2.0548165 -2.0546116 -2.0545629 -2.0544036 -2.0535706 -2.0530813 -2.0530380 -2.0523802 -2.0523409 -1.0894808 -1.0839982 -1.0798834 -0.3054171 -0.2647256 0.1458835 0.1589115 0.2305305 0.2765477 0.2889376 0.3149385 0.3514107 0.3636678 0.3894267 0.4156856 0.4223653 0.4328676 0.5079348 0.5511302 0.5772840 0.5882551 0.7642242 0.8191834 0.8215665 0.8597218 0.8920292 0.9225560 0.9868072 1.0499029 1.0918527 1.1462300 1.1934740 1.2195831 1.2988395 1.3729569 1.4123951 1.4748965 1.5448743 1.6013387 1.6373314 1.7009964 1.7410068 1.7732036 1.8303748 1.8765122 1.9297547 1.9646141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1382.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 271.976 Mflops Seclr4(Backtransform (CPU)) : 0.070 91.845 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.23810 0.47619 205 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253972 -3.4236460 -3.4203659 -3.4186421 -3.4180780 -3.4176922 -2.4776449 -2.0549288 -2.0548427 -2.0546064 -2.0545735 -2.0544022 -2.0535731 -2.0530985 -2.0530211 -2.0523904 -2.0523533 -1.0886241 -1.0851127 -1.0798352 -0.3070968 -0.2600386 0.1518165 0.1657565 0.2212380 0.2745711 0.2910077 0.3152376 0.3441621 0.3637526 0.3833337 0.4196390 0.4278474 0.4357123 0.4990990 0.5385819 0.5711957 0.5825756 0.7669280 0.8104977 0.8284162 0.8646571 0.8899607 0.9239232 0.9841325 1.0620727 1.0934878 1.1623710 1.1975341 1.2361165 1.2961693 1.3696263 1.4035951 1.4440676 1.5572980 1.6267056 1.6429912 1.7216832 1.7771891 1.7990692 1.8366128 1.8716382 1.9255755 1.9778246 1.9968427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 829.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 507.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.030 82.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 4.6 K= 0.66667 0.28571 0.47619 206 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257177 -3.4236796 -3.4203360 -3.4183312 -3.4181097 -3.4176595 -2.4776320 -2.0549216 -2.0548820 -2.0546075 -2.0545704 -2.0543913 -2.0535811 -2.0530917 -2.0530199 -2.0523843 -2.0523622 -1.0875697 -1.0862921 -1.0798116 -0.3083011 -0.2573981 0.1535394 0.1766769 0.2108721 0.2746502 0.2911348 0.3150720 0.3400699 0.3659863 0.3776921 0.4223477 0.4306220 0.4360648 0.4953231 0.5350642 0.5646653 0.5799380 0.7706155 0.8044959 0.8346660 0.8630931 0.8964107 0.9097268 1.0060139 1.0395436 1.0999705 1.1739673 1.2154189 1.2585076 1.2834433 1.3682836 1.3761965 1.4145835 1.6124496 1.6482768 1.6845468 1.7131484 1.7373342 1.7525421 1.8774948 1.8885867 1.9446249 1.9691469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 471.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 305.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.399 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.61905 0.47619 207 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232277 -3.4231087 -3.4208569 -3.4207383 -3.4181550 -3.4176290 -2.4778391 -2.0548796 -2.0547586 -2.0546465 -2.0545305 -2.0544164 -2.0536102 -2.0531747 -2.0530919 -2.0523547 -2.0523238 -1.0893621 -1.0818344 -1.0803011 -0.3257049 -0.2714504 0.1519075 0.1586185 0.2414378 0.2678798 0.2939991 0.3010870 0.3507132 0.3916490 0.4095602 0.4128563 0.4147201 0.4351544 0.5421756 0.5727139 0.6145442 0.6559186 0.7532362 0.7927137 0.8212926 0.8224783 0.8855460 0.8875192 1.0068915 1.0468352 1.1144050 1.1153140 1.1902377 1.1945278 1.2587003 1.3331496 1.3955229 1.4280607 1.4735677 1.5373540 1.6157220 1.7203271 1.7494806 1.8012849 1.8370565 1.8823242 1.9161252 1.9319049 1.9846104 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) : 0.4 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 457.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 316.108 Mflops Seclr4(Backtransform (CPU)) : 0.340 19.272 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.66667 0.47619 208 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241017 -3.4230690 -3.4208882 -3.4198656 -3.4182512 -3.4175384 -2.4778804 -2.0548902 -2.0547684 -2.0546593 -2.0545483 -2.0544423 -2.0536237 -2.0532234 -2.0530929 -2.0523786 -2.0523174 -1.0884210 -1.0820873 -1.0804264 -0.3353639 -0.2697508 0.1576865 0.1671333 0.2421731 0.2646760 0.2865979 0.3075746 0.3400109 0.3911865 0.4146484 0.4237184 0.4241761 0.4411156 0.5373311 0.5647475 0.6296060 0.6447787 0.7506869 0.7985268 0.8127159 0.8438010 0.8583333 0.8987391 1.0173984 1.0361110 1.1102966 1.1388218 1.1726671 1.1991176 1.2493275 1.3204963 1.3744335 1.4124817 1.4638498 1.5513691 1.6236010 1.7174638 1.7506269 1.7891260 1.8302466 1.8935363 1.9384224 1.9821311 1.9860970 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) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1230.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 289.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.71429 0.47619 209 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248326 -3.4229946 -3.4209555 -3.4191393 -3.4183257 -3.4174667 -2.4779131 -2.0548732 -2.0547835 -2.0546455 -2.0545593 -2.0544453 -2.0536274 -2.0532653 -2.0531124 -2.0523715 -2.0523337 -1.0872519 -1.0826740 -1.0805305 -0.3432531 -0.2684978 0.1569293 0.1829941 0.2437487 0.2633726 0.2791652 0.3136643 0.3307240 0.3917926 0.4150035 0.4323777 0.4337394 0.4468907 0.5357286 0.5518414 0.6259458 0.6403517 0.7513810 0.8043554 0.8202123 0.8278681 0.8827266 0.9101150 0.9925670 1.0471228 1.1037568 1.1219838 1.1693857 1.1973699 1.2476352 1.3326639 1.3616203 1.3904593 1.4966594 1.5672111 1.6311199 1.7086560 1.7241478 1.7887281 1.7998848 1.8564954 1.9583474 1.9777854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1422.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 411.322 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.76190 0.47619 210 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253004 -3.4229468 -3.4209987 -3.4186755 -3.4183726 -3.4174207 -2.4779342 -2.0548154 -2.0547899 -2.0546076 -2.0545654 -2.0544407 -2.0536069 -2.0532577 -2.0531096 -2.0523597 -2.0523117 -1.0859816 -1.0835533 -1.0805998 -0.3483651 -0.2677893 0.1560964 0.1956053 0.2468672 0.2635623 0.2721126 0.3178390 0.3244029 0.3953052 0.4114603 0.4371656 0.4383039 0.4516400 0.5323250 0.5490823 0.6057316 0.6474540 0.7568423 0.7913821 0.8200122 0.8484152 0.9014018 0.9165556 0.9782121 1.0604205 1.0774143 1.1114268 1.1489745 1.1792505 1.2791233 1.3228839 1.3759644 1.4010061 1.5241105 1.5856326 1.6309498 1.6653694 1.7111024 1.7695816 1.7922393 1.8656028 1.9030735 1.9565879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 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)) : 2.750 127.697 Mflops Seclr4(Backtransform (CPU)) : 0.760 8.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 1.19048 0.80952 0.47619 211 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254616 -3.4229303 -3.4210144 -3.4185174 -3.4183892 -3.4174056 -2.4779415 -2.0548284 -2.0548189 -2.0546029 -2.0545965 -2.0544674 -2.0536331 -2.0532815 -2.0531507 -2.0523618 -2.0523453 -1.0849298 -1.0844689 -1.0806247 -0.3501312 -0.2675666 0.1557531 0.2003488 0.2493458 0.2640933 0.2681828 0.3186477 0.3227659 0.3995768 0.4067816 0.4376687 0.4404016 0.4534062 0.5292337 0.5531671 0.5951575 0.6502574 0.7619753 0.7802039 0.8218775 0.8756445 0.8899942 0.9097146 1.0037111 1.0340405 1.0747548 1.1048726 1.1510580 1.1676593 1.2883366 1.3182417 1.3865089 1.4087434 1.5472477 1.6014712 1.6211444 1.6381221 1.6769213 1.7888303 1.8228864 1.8311763 1.8907637 1.9376741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 791.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 268.103 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.14286 0.52381 212 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243285 -3.4230214 -3.4209687 -3.4196739 -3.4180317 -3.4177433 -2.4777239 -2.0549043 -2.0547890 -2.0546345 -2.0545572 -2.0544167 -2.0535695 -2.0531117 -2.0530665 -2.0523813 -2.0523340 -1.0896986 -1.0830933 -1.0800083 -0.3107400 -0.2675972 0.1441185 0.1597619 0.2331482 0.2750930 0.2911131 0.3094161 0.3548587 0.3709580 0.3962797 0.4131735 0.4188950 0.4306636 0.5216002 0.5597176 0.5929974 0.6018340 0.7613534 0.8094402 0.8334280 0.8597989 0.8785694 0.9217772 0.9876753 1.0301156 1.0958575 1.1520567 1.1613250 1.2584591 1.2756835 1.3370856 1.4008373 1.4649208 1.5332733 1.5851829 1.6597954 1.6720085 1.7312847 1.7728806 1.8168233 1.8755098 1.9334662 1.9455540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 500.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 134.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.0 K= 0.61905 0.19048 0.52381 213 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250669 -3.4230960 -3.4208984 -3.4189522 -3.4181038 -3.4176697 -2.4777059 -2.0549084 -2.0548155 -2.0546131 -2.0545684 -2.0543996 -2.0535512 -2.0531134 -2.0530356 -2.0523586 -2.0523367 -1.0888560 -1.0840868 -1.0799783 -0.3142546 -0.2623528 0.1519258 0.1663750 0.2242355 0.2723648 0.2926911 0.3103417 0.3454835 0.3698714 0.3922364 0.4191758 0.4269232 0.4339694 0.5092911 0.5467700 0.5862567 0.5957977 0.7646262 0.8163782 0.8199988 0.8672034 0.8840148 0.9208167 0.9918755 1.0459407 1.0937698 1.1673650 1.1901962 1.2229560 1.2813228 1.3520928 1.3825695 1.4375258 1.5235851 1.6007775 1.6582249 1.7036924 1.7777162 1.8125878 1.8240661 1.8698923 1.9118049 1.9729835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 463.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 427.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.66667 0.23810 0.52381 214 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255389 -3.4231436 -3.4208536 -3.4184929 -3.4181505 -3.4176228 -2.4776947 -2.0549065 -2.0548455 -2.0546091 -2.0545821 -2.0544123 -2.0535674 -2.0531294 -2.0530391 -2.0523799 -2.0523598 -1.0877764 -1.0852459 -1.0799628 -0.3169601 -0.2587988 0.1557043 0.1797285 0.2122897 0.2716603 0.2915994 0.3115930 0.3390720 0.3714514 0.3867765 0.4235993 0.4312469 0.4354298 0.5037413 0.5383410 0.5773217 0.5957343 0.7682403 0.8065699 0.8245694 0.8748856 0.8826396 0.9138712 1.0011012 1.0595038 1.0952210 1.1803034 1.2062356 1.2277263 1.2591385 1.3531460 1.3580369 1.4066526 1.5669003 1.6428013 1.6624228 1.7136601 1.7549807 1.7704998 1.8412155 1.8850348 1.9393518 1.9828127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1382.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 487.957 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.71429 0.28571 0.52381 215 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257002 -3.4231607 -3.4208379 -3.4183353 -3.4181669 -3.4176060 -2.4776909 -2.0548760 -2.0548534 -2.0546035 -2.0545753 -2.0544052 -2.0535773 -2.0531545 -2.0530296 -2.0523886 -2.0523465 -1.0867730 -1.0862732 -1.0799579 -0.3179537 -0.2575604 0.1566927 0.1920738 0.2010620 0.2718160 0.2906289 0.3121816 0.3367297 0.3734923 0.3831990 0.4252548 0.4328671 0.4352375 0.5023944 0.5360918 0.5740557 0.5952370 0.7708090 0.8006311 0.8288702 0.8735964 0.8943165 0.8970651 1.0305118 1.0366331 1.0993905 1.1915336 1.2196891 1.2224922 1.2530624 1.3308141 1.3721621 1.3835807 1.6315423 1.6336143 1.6870363 1.7067203 1.7131783 1.7387786 1.8574339 1.8876240 1.9617906 1.9776788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1238.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 205.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.57143 0.52381 216 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227728 -3.4226422 -3.4213290 -3.4211986 -3.4180513 -3.4177304 -2.4778027 -2.0548901 -2.0547513 -2.0546816 -2.0545369 -2.0544132 -2.0535993 -2.0531571 -2.0530992 -2.0523676 -2.0523458 -1.0900154 -1.0817680 -1.0801995 -0.3152056 -0.2753511 0.1402287 0.1588070 0.2432616 0.2727364 0.2942545 0.3001655 0.3618328 0.3909476 0.3977555 0.4065473 0.4089507 0.4318070 0.5579839 0.5736988 0.5889145 0.6646081 0.7512444 0.7902321 0.8054828 0.8396416 0.8899288 0.8903109 0.9916335 1.0515980 1.1002857 1.1282879 1.1873213 1.2192504 1.2506793 1.3323422 1.4025222 1.4512530 1.5334108 1.5378830 1.6139513 1.7070650 1.7100991 1.7731844 1.8325331 1.8826214 1.8976701 1.9286621 1.9935645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1120.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 103.351 Mflops Seclr4(Backtransform (CPU)) : 0.180 35.491 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.6 K= 1.04762 0.61905 0.52381 217 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237114 -3.4226018 -3.4213630 -3.4202611 -3.4181528 -3.4176319 -2.4778298 -2.0548833 -2.0547579 -2.0546712 -2.0545305 -2.0544180 -2.0536010 -2.0531701 -2.0530791 -2.0523522 -2.0523234 -1.0893261 -1.0819924 -1.0802852 -0.3231982 -0.2730733 0.1501632 0.1612806 0.2413128 0.2692997 0.2938836 0.3003026 0.3501800 0.3878321 0.4080051 0.4150974 0.4159688 0.4373963 0.5467089 0.5681508 0.6051942 0.6514801 0.7506412 0.7965053 0.8195540 0.8291329 0.8642288 0.9042176 1.0037510 1.0475062 1.1071969 1.1415109 1.1732179 1.2229441 1.2607668 1.3201087 1.3856371 1.4240743 1.4801607 1.5501199 1.6257760 1.7079758 1.7528567 1.8190945 1.8389144 1.8780350 1.8956842 1.9315307 1.9999354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1262.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 502.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.064 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.66667 0.52381 218 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245522 -3.4225178 -3.4214419 -3.4194270 -3.4182377 -3.4175490 -2.4778530 -2.0548855 -2.0547786 -2.0546453 -2.0545545 -2.0544312 -2.0536045 -2.0532115 -2.0530752 -2.0523773 -2.0523356 -1.0883245 -1.0825538 -1.0803657 -0.3308778 -0.2708379 0.1599008 0.1682096 0.2382974 0.2670997 0.2872331 0.3061886 0.3395576 0.3858586 0.4099074 0.4242224 0.4275649 0.4434991 0.5365933 0.5575058 0.6175856 0.6304338 0.7512277 0.8028425 0.8196576 0.8364079 0.8649436 0.9166610 1.0109714 1.0296832 1.1013531 1.1416861 1.1859030 1.2299948 1.2490048 1.3215907 1.3491846 1.4199823 1.4831997 1.5652296 1.6417716 1.6972052 1.7508795 1.8122261 1.8254261 1.8812865 1.9264649 1.9685204 1.9925451 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 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)) : 1.320 259.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.71429 0.52381 219 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251607 -3.4224572 -3.4215001 -3.4188265 -3.4182993 -3.4174896 -2.4778701 -2.0548789 -2.0548025 -2.0546357 -2.0545642 -2.0544361 -2.0536112 -2.0532357 -2.0530999 -2.0523583 -2.0523211 -1.0871175 -1.0834147 -1.0804290 -0.3367127 -0.2692885 0.1629292 0.1821490 0.2356212 0.2661764 0.2806361 0.3111238 0.3312657 0.3866649 0.4079326 0.4315267 0.4339582 0.4489745 0.5304501 0.5485791 0.6100171 0.6256833 0.7548236 0.7955867 0.8217451 0.8403345 0.8974038 0.9252763 0.9853056 1.0445601 1.0884287 1.1381312 1.1684356 1.2098675 1.2625746 1.3220376 1.3591097 1.4147362 1.5155654 1.5833163 1.6476644 1.7038072 1.7094648 1.7824658 1.8031268 1.8732096 1.9297945 1.9612353 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) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 511.959 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.19048 0.76190 0.52381 220 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254789 -3.4224251 -3.4215303 -3.4185127 -3.4183311 -3.4174581 -2.4778791 -2.0548272 -2.0548046 -2.0546098 -2.0545681 -2.0544467 -2.0536129 -2.0532461 -2.0531107 -2.0523747 -2.0523411 -1.0858491 -1.0844928 -1.0804635 -0.3398326 -0.2685308 0.1640622 0.1924604 0.2340836 0.2661005 0.2759818 0.3137742 0.3266621 0.3900754 0.4029415 0.4354030 0.4357526 0.4523383 0.5278638 0.5465546 0.5956652 0.6298857 0.7628983 0.7770853 0.8258124 0.8681420 0.9031078 0.9152684 1.0011299 1.0468563 1.0601542 1.1417353 1.1594200 1.1856859 1.2720934 1.3138698 1.3905589 1.4131631 1.5545035 1.6122952 1.6417508 1.6608194 1.6792293 1.7726361 1.8100212 1.8601743 1.9001806 1.9534349 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 522.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.61905 0.14286 0.57143 221 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246697 -3.4225235 -3.4214572 -3.4193317 -3.4181263 -3.4176529 -2.4777602 -2.0549088 -2.0548122 -2.0546411 -2.0545694 -2.0544262 -2.0536046 -2.0531481 -2.0530755 -2.0523869 -2.0523400 -1.0890629 -1.0831736 -1.0801052 -0.3205829 -0.2640649 0.1507403 0.1658864 0.2284471 0.2701496 0.2932307 0.3075353 0.3471975 0.3770649 0.3994850 0.4178415 0.4247256 0.4323135 0.5184489 0.5543520 0.5995006 0.6139159 0.7630912 0.8083603 0.8321490 0.8586026 0.8786322 0.9203965 1.0016077 1.0168725 1.0950653 1.1543042 1.1745900 1.2599346 1.2635484 1.3212591 1.3753775 1.4324631 1.5021235 1.5796383 1.6583010 1.6933640 1.7718705 1.8034423 1.8242184 1.8861434 1.9014893 1.9687724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1375.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 257.993 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.66667 0.19048 0.57143 222 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252799 -3.4225833 -3.4213976 -3.4187331 -3.4181863 -3.4175914 -2.4777560 -2.0548788 -2.0548192 -2.0546069 -2.0545682 -2.0544137 -2.0535729 -2.0531403 -2.0530648 -2.0523689 -2.0523296 -1.0879873 -1.0842100 -1.0801087 -0.3250835 -0.2600178 0.1562453 0.1775331 0.2195397 0.2688685 0.2895595 0.3112294 0.3387152 0.3776362 0.3959826 0.4242850 0.4313875 0.4346989 0.5115126 0.5433986 0.5845745 0.6176415 0.7678369 0.8100804 0.8194103 0.8657113 0.8883063 0.9178444 0.9950277 1.0472259 1.0966222 1.1744190 1.1869398 1.2283488 1.2567538 1.3367138 1.3403627 1.4027198 1.5273115 1.6094037 1.6699657 1.7078740 1.7661752 1.7871977 1.8283294 1.8860795 1.9081218 1.9945384 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 392.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 311.731 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.71429 0.23810 0.57143 223 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255999 -3.4226152 -3.4213665 -3.4184209 -3.4182188 -3.4175597 -2.4777539 -2.0548802 -2.0548408 -2.0546001 -2.0545919 -2.0544438 -2.0536049 -2.0531783 -2.0530460 -2.0523814 -2.0523647 -1.0867783 -1.0853899 -1.0801133 -0.3275721 -0.2578894 0.1583360 0.1913333 0.2093442 0.2688694 0.2863347 0.3135561 0.3339430 0.3804885 0.3911352 0.4279209 0.4341979 0.4351454 0.5097501 0.5378142 0.5764368 0.6190082 0.7726858 0.7994461 0.8224508 0.8800293 0.8869480 0.8999076 1.0210178 1.0559990 1.0894136 1.1869844 1.2053847 1.2114766 1.2404172 1.3101744 1.3543420 1.3776806 1.5804927 1.6550473 1.6617800 1.6908345 1.7247445 1.7663590 1.8213696 1.8907205 1.9387185 1.9968500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 1.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1291.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 495.585 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.399 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.52381 0.57143 224 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222976 -3.4221611 -3.4218121 -3.4216763 -3.4179441 -3.4178359 -2.4777836 -2.0548933 -2.0547515 -2.0546877 -2.0545351 -2.0544103 -2.0535974 -2.0531246 -2.0530791 -2.0523721 -2.0523507 -1.0903559 -1.0817332 -1.0801435 -0.3094389 -0.2773899 0.1337241 0.1592214 0.2437343 0.2763527 0.2897307 0.3040976 0.3733823 0.3858497 0.3922354 0.4006219 0.4065377 0.4293737 0.5643394 0.5746604 0.5790451 0.6675386 0.7497052 0.7900660 0.7984000 0.8552516 0.8897986 0.8943330 0.9811484 1.0503938 1.0905137 1.1323100 1.1847665 1.2324319 1.2466309 1.3284633 1.3917614 1.5213564 1.5378483 1.5906356 1.6043098 1.6472042 1.6770928 1.7462110 1.8288428 1.8669572 1.9052943 1.9703508 1.9894334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1362.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 488.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.57143 0.57143 225 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232814 -3.4221205 -3.4218514 -3.4206946 -3.4180492 -3.4177319 -2.4777933 -2.0548873 -2.0547522 -2.0546615 -2.0545394 -2.0544124 -2.0535925 -2.0531476 -2.0530828 -2.0523724 -2.0523395 -1.0899772 -1.0819244 -1.0801807 -0.3131161 -0.2763498 0.1388147 0.1612421 0.2424065 0.2742913 0.2925846 0.3012931 0.3607885 0.3851057 0.4004819 0.4078519 0.4096322 0.4337675 0.5568632 0.5732064 0.5833132 0.6563283 0.7480626 0.7980452 0.8093813 0.8376108 0.8744312 0.9068850 0.9859831 1.0537128 1.1069552 1.1400106 1.1673522 1.2421979 1.2577566 1.3157550 1.3976607 1.4532176 1.5354260 1.5508307 1.6153116 1.7049816 1.7143000 1.7702004 1.8505489 1.8700417 1.8924960 1.9225303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1375.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 161.878 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.3 K= 1.09524 0.61905 0.57143 226 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242134 -3.4220289 -3.4219407 -3.4197707 -3.4181432 -3.4176395 -2.4778026 -2.0549011 -2.0547750 -2.0546561 -2.0545326 -2.0544168 -2.0535942 -2.0531541 -2.0530631 -2.0523828 -2.0523290 -1.0892228 -1.0824522 -1.0802244 -0.3190866 -0.2736011 0.1497560 0.1644590 0.2378889 0.2717193 0.2939192 0.3002308 0.3489436 0.3808887 0.4044116 0.4163951 0.4208192 0.4396595 0.5399571 0.5649268 0.5957108 0.6337010 0.7469692 0.8051968 0.8220214 0.8469365 0.8527353 0.9219946 0.9988421 1.0395892 1.0996215 1.1496781 1.1823535 1.2425896 1.2593527 1.3151790 1.3789320 1.4381765 1.4938438 1.5647149 1.6379442 1.6852924 1.7658607 1.8180495 1.8435077 1.8749434 1.8872170 1.9368546 1.9998204 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 461.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 313.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.560 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.66667 0.57143 227 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249487 -3.4220122 -3.4219568 -3.4190467 -3.4182167 -3.4175671 -2.4778102 -2.0548965 -2.0547999 -2.0546450 -2.0545613 -2.0544298 -2.0535856 -2.0531703 -2.0530717 -2.0523775 -2.0523317 -1.0881745 -1.0832838 -1.0802659 -0.3247427 -0.2710773 0.1635904 0.1692123 0.2313016 0.2697735 0.2893284 0.3043535 0.3392094 0.3791510 0.4032883 0.4244427 0.4302561 0.4456152 0.5282091 0.5533655 0.6027666 0.6146130 0.7477818 0.8035690 0.8207498 0.8455966 0.8844666 0.9295506 1.0044187 1.0240440 1.0926920 1.1531473 1.1885350 1.2316089 1.2462539 1.3414365 1.3545704 1.4396311 1.5047267 1.5799489 1.6618248 1.6699657 1.7524036 1.8048635 1.8303478 1.8941479 1.9059335 1.9483971 1.9891157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 393.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 202.010 Mflops Seclr4(Backtransform (CPU)) : 0.190 33.956 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.6 K= 1.19048 0.71429 0.57143 228 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254185 -3.4220579 -3.4219104 -3.4185861 -3.4182631 -3.4175208 -2.4778153 -2.0548734 -2.0547943 -2.0546300 -2.0545710 -2.0544408 -2.0535923 -2.0532196 -2.0530996 -2.0523917 -2.0523556 -1.0869499 -1.0843528 -1.0802952 -0.3286181 -0.2694835 0.1691473 0.1820948 0.2234376 0.2690085 0.2845870 0.3078474 0.3325514 0.3803067 0.3988930 0.4300557 0.4341185 0.4503813 0.5242830 0.5442471 0.5952487 0.6114611 0.7523815 0.7861626 0.8292913 0.8623987 0.9063023 0.9257138 0.9921552 1.0434165 1.0706612 1.1596797 1.1784510 1.2156238 1.2360049 1.3374043 1.3828426 1.4363516 1.5460616 1.6064365 1.6594400 1.6786352 1.7036648 1.7686538 1.8075295 1.8855628 1.9165220 1.9430121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 440.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 413.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 1.23810 0.76190 0.57143 229 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255793 -3.4220733 -3.4218943 -3.4184267 -3.4182789 -3.4175046 -2.4778171 -2.0548305 -2.0548026 -2.0546233 -2.0545364 -2.0544240 -2.0535928 -2.0532195 -2.0530561 -2.0523775 -2.0523557 -1.0858822 -1.0853625 -1.0803056 -0.3299841 -0.2689519 0.1703027 0.1903607 0.2183327 0.2689639 0.2825542 0.3090849 0.3301565 0.3821092 0.3954272 0.4320819 0.4348955 0.4522276 0.5242525 0.5410338 0.5894123 0.6125693 0.7582288 0.7744277 0.8343029 0.8843339 0.9004349 0.9137790 1.0195183 1.0348626 1.0506933 1.1739553 1.1784519 1.1937870 1.2333514 1.3344521 1.4122901 1.4189646 1.5910155 1.6428796 1.6451959 1.6549021 1.6646771 1.7511639 1.8343562 1.8507854 1.9138393 1.9344318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.920 129.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 253.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.3 K= 0.66667 0.14286 0.61905 230 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249485 -3.4220119 -3.4219560 -3.4190465 -3.4182151 -3.4175671 -2.4778104 -2.0548696 -2.0547922 -2.0546200 -2.0545567 -2.0544203 -2.0535947 -2.0531585 -2.0530701 -2.0523705 -2.0523241 -1.0881771 -1.0832837 -1.0802370 -0.3321221 -0.2608822 0.1548395 0.1753523 0.2270031 0.2662184 0.2874531 0.3119985 0.3389867 0.3842193 0.4036270 0.4243323 0.4303199 0.4341093 0.5171518 0.5500904 0.5960812 0.6374013 0.7658861 0.8068254 0.8305580 0.8493275 0.8898120 0.9227512 0.9937834 1.0236109 1.0993425 1.1427843 1.1854774 1.2338611 1.2555280 1.3200855 1.3476104 1.3972889 1.5061446 1.5826130 1.6520405 1.7030100 1.7663926 1.7972036 1.8402156 1.8684663 1.9113677 1.9915395 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1435.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 265.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.71429 0.19048 0.61905 231 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254182 -3.4220578 -3.4219100 -3.4185856 -3.4182628 -3.4175207 -2.4778156 -2.0548712 -2.0548343 -2.0546208 -2.0545773 -2.0544499 -2.0536257 -2.0532083 -2.0531013 -2.0523755 -2.0523516 -1.0869530 -1.0843529 -1.0802631 -0.3364231 -0.2582617 0.1569919 0.1869382 0.2232328 0.2659807 0.2815420 0.3163443 0.3320791 0.3865676 0.4001710 0.4299953 0.4342502 0.4362167 0.5161396 0.5407434 0.5813577 0.6418827 0.7730032 0.8021599 0.8188831 0.8640488 0.8977091 0.9097946 1.0050157 1.0480103 1.0954883 1.1600130 1.1794650 1.2054185 1.2545589 1.3098621 1.3401765 1.3788819 1.5385111 1.6210447 1.6673184 1.6912930 1.7301196 1.7828018 1.8135783 1.8779352 1.9210180 1.9885535 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) : 0.2 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) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 451.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 254.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.76190 0.23810 0.61905 232 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255797 -3.4220736 -3.4218938 -3.4184270 -3.4182794 -3.4175042 -2.4778174 -2.0548381 -2.0548378 -2.0546208 -2.0545888 -2.0544518 -2.0536177 -2.0532180 -2.0530618 -2.0523755 -2.0523563 -1.0858899 -1.0853587 -1.0802722 -0.3379272 -0.2573688 0.1574825 0.1924185 0.2214701 0.2661717 0.2789897 0.3178039 0.3296366 0.3895087 0.3966924 0.4320334 0.4347164 0.4370802 0.5166481 0.5381651 0.5752687 0.6434506 0.7789215 0.7926127 0.8203158 0.8812040 0.8865069 0.9000896 1.0309505 1.0615522 1.0707384 1.1704287 1.1827422 1.1896650 1.2525140 1.2981611 1.3443209 1.3729076 1.5742866 1.6461841 1.6579070 1.6828730 1.6856201 1.7840714 1.8181282 1.8864805 1.9099175 1.9751007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1389.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 454.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 317.520 Mflops Seclr4(Backtransform (CPU)) : 0.010 644.962 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.47619 0.61905 233 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222973 -3.4221615 -3.4218125 -3.4216763 -3.4179440 -3.4178366 -2.4777837 -2.0549025 -2.0547628 -2.0546918 -2.0545569 -2.0544265 -2.0536195 -2.0531399 -2.0530867 -2.0523914 -2.0523537 -1.0903567 -1.0817333 -1.0801390 -0.3115755 -0.2748709 0.1328445 0.1614372 0.2406462 0.2748692 0.2914369 0.3047752 0.3737507 0.3854299 0.3936300 0.4000110 0.4062202 0.4282712 0.5439266 0.5763409 0.6023410 0.6614739 0.7506005 0.7919763 0.8029575 0.8564091 0.8934673 0.8982142 0.9783874 1.0481993 1.0858644 1.1122336 1.2013897 1.2254751 1.2428971 1.3309650 1.4059645 1.5180549 1.5353257 1.5928681 1.6102941 1.6372275 1.6678404 1.7635482 1.7953376 1.8707836 1.9393947 1.9663105 1.9876912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 476.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 239.298 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.52381 0.61905 234 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228214 -3.4223408 -3.4216352 -3.4211564 -3.4179433 -3.4178365 -2.4777743 -2.0548998 -2.0547620 -2.0546876 -2.0545477 -2.0544157 -2.0535972 -2.0531262 -2.0530655 -2.0523814 -2.0523508 -1.0903175 -1.0818891 -1.0801228 -0.3083113 -0.2772301 0.1323086 0.1620874 0.2417896 0.2776068 0.2884269 0.3055245 0.3713072 0.3805008 0.3955438 0.4030861 0.4062301 0.4309042 0.5502264 0.5733422 0.5895803 0.6556229 0.7473537 0.7989878 0.8045203 0.8484768 0.8861692 0.9070223 0.9721492 1.0532480 1.1025289 1.1262506 1.1738387 1.2436648 1.2628583 1.3132223 1.3925332 1.5175133 1.5528207 1.5909106 1.5983157 1.6521701 1.6867189 1.7405473 1.8205087 1.8733664 1.9079041 1.9645286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1179.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 105.169 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 3.4 K= 1.09524 0.57143 0.61905 235 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238240 -3.4224397 -3.4215390 -3.4201629 -3.4180430 -3.4177367 -2.4777663 -2.0549057 -2.0547790 -2.0546714 -2.0545351 -2.0544170 -2.0535922 -2.0531340 -2.0530723 -2.0523722 -2.0523437 -1.0898682 -1.0823801 -1.0801196 -0.3097100 -0.2759859 0.1385743 0.1640322 0.2391225 0.2768769 0.2896420 0.3043967 0.3582700 0.3767349 0.3996478 0.4102085 0.4141507 0.4358310 0.5397084 0.5766615 0.5791025 0.6341386 0.7442381 0.8071444 0.8247230 0.8388248 0.8699917 0.9267592 0.9763537 1.0511031 1.1040103 1.1385056 1.1737827 1.2492546 1.2684478 1.3128701 1.4060516 1.4612994 1.5424014 1.5637773 1.6168080 1.6977243 1.7238298 1.7692757 1.8317532 1.8833172 1.9004621 1.9236823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 0.1 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 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1262.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 378.181 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.064 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.61905 0.61905 236 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246690 -3.4225237 -3.4214571 -3.4193319 -3.4181275 -3.4176525 -2.4777600 -2.0549195 -2.0548008 -2.0546539 -2.0545394 -2.0544187 -2.0536065 -2.0531551 -2.0530639 -2.0523845 -2.0523535 -1.0890606 -1.0831732 -1.0801258 -0.3135580 -0.2730838 0.1511728 0.1667487 0.2326599 0.2742048 0.2921720 0.3029044 0.3474444 0.3730479 0.3986826 0.4178665 0.4253884 0.4416888 0.5258811 0.5616039 0.5844264 0.6152778 0.7421230 0.8097096 0.8210512 0.8587219 0.8712480 0.9322065 1.0023762 1.0275173 1.0918276 1.1527732 1.1945211 1.2177350 1.2675963 1.3543714 1.3860396 1.4592216 1.5110505 1.5763154 1.6369335 1.6771331 1.7786173 1.8000915 1.8426213 1.8730636 1.8998756 1.9355525 1.9885156 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) : 0.1 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) : 0.1 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 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 478.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 270.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.120 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.19048 0.66667 0.61905 237 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252803 -3.4225843 -3.4213980 -3.4187334 -3.4181874 -3.4175920 -2.4777558 -2.0548990 -2.0548048 -2.0546460 -2.0545599 -2.0544244 -2.0535713 -2.0531551 -2.0530748 -2.0523776 -2.0523375 -1.0879851 -1.0842098 -1.0801351 -0.3172439 -0.2705742 0.1683276 0.1694216 0.2222733 0.2724367 0.2912416 0.3038525 0.3393440 0.3719150 0.3946362 0.4242636 0.4322675 0.4471953 0.5192196 0.5464132 0.5830869 0.6054080 0.7435813 0.7960414 0.8309641 0.8651526 0.8979343 0.9327987 0.9957091 1.0314262 1.0829167 1.1625576 1.1798915 1.2233729 1.2522610 1.3680391 1.3846682 1.4625780 1.5345469 1.5966840 1.6407411 1.6825741 1.7514079 1.8005952 1.8109810 1.8861799 1.9147889 1.9435770 1.9756307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1076.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 141.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 1.23810 0.71429 0.61905 238 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255999 -3.4226154 -3.4213665 -3.4184206 -3.4182187 -3.4175597 -2.4777537 -2.0548764 -2.0547946 -2.0546171 -2.0545424 -2.0544176 -2.0535746 -2.0531830 -2.0530498 -2.0523850 -2.0523442 -1.0867740 -1.0853900 -1.0801411 -0.3193719 -0.2692331 0.1709887 0.1868489 0.2083327 0.2720550 0.2890308 0.3054138 0.3348386 0.3729926 0.3896610 0.4279014 0.4346611 0.4508460 0.5186563 0.5379305 0.5769036 0.6032270 0.7488115 0.7817368 0.8419871 0.8833391 0.9077073 0.9162243 1.0021278 1.0414903 1.0576882 1.1732708 1.1943906 1.2140456 1.2267343 1.3603061 1.4134579 1.4473562 1.5936884 1.6338938 1.6443798 1.6723324 1.6955109 1.7477493 1.8280177 1.8778162 1.9065153 1.9249192 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) : 0.2 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 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1163.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 249.195 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.71429 0.14286 0.66667 239 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251601 -3.4224567 -3.4215005 -3.4188262 -3.4182978 -3.4174893 -2.4778704 -2.0548604 -2.0547936 -2.0546142 -2.0545777 -2.0544351 -2.0536095 -2.0532195 -2.0530971 -2.0523580 -2.0523218 -1.0871199 -1.0834149 -1.0803933 -0.3439869 -0.2584739 0.1529563 0.1861202 0.2336851 0.2631629 0.2790402 0.3185199 0.3310921 0.3920529 0.4079211 0.4313744 0.4339723 0.4373095 0.5199774 0.5456468 0.5921754 0.6612032 0.7667818 0.8073822 0.8236718 0.8493749 0.8980646 0.9236240 0.9877481 1.0340135 1.1036840 1.1268064 1.1770012 1.1943480 1.2389090 1.3211059 1.3583710 1.3746480 1.5175670 1.5893731 1.6458759 1.6954693 1.7341421 1.7862526 1.8103448 1.8595074 1.9372692 1.9777246 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) : 0.7 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)) : 0.380 231.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.490 105.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 249.054 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 4.3 K= 0.76190 0.19048 0.66667 240 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254791 -3.4224244 -3.4215313 -3.4185131 -3.4183312 -3.4174578 -2.4778795 -2.0548607 -2.0548223 -2.0546293 -2.0545956 -2.0544569 -2.0536347 -2.0532414 -2.0531318 -2.0523788 -2.0523430 -1.0858529 -1.0844925 -1.0804259 -0.3473330 -0.2570691 0.1524268 0.1936992 0.2366551 0.2635758 0.2727912 0.3216063 0.3267128 0.3959362 0.4041825 0.4352716 0.4355692 0.4394463 0.5228520 0.5394951 0.5780531 0.6657398 0.7777245 0.7930348 0.8199257 0.8683313 0.8911829 0.9134176 1.0175064 1.0487549 1.0820571 1.1343964 1.1639377 1.1813752 1.2407134 1.3198193 1.3381126 1.3844601 1.5434346 1.6270926 1.6599256 1.6667835 1.6878318 1.7646648 1.8318446 1.8803577 1.8956379 1.9406041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 641.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 311.585 Mflops Seclr4(Backtransform (CPU)) : 0.010 644.962 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.42857 0.66667 241 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227727 -3.4226423 -3.4213282 -3.4211983 -3.4180509 -3.4177310 -2.4778028 -2.0548815 -2.0547486 -2.0546918 -2.0545783 -2.0544476 -2.0536215 -2.0531478 -2.0531057 -2.0523877 -2.0523350 -1.0900165 -1.0817681 -1.0801859 -0.3199089 -0.2695012 0.1368675 0.1658157 0.2347717 0.2702518 0.2973918 0.3019587 0.3621665 0.3940329 0.3972878 0.4055051 0.4082040 0.4285883 0.5276476 0.5787967 0.6273674 0.6486746 0.7535776 0.7957302 0.8165885 0.8434598 0.9003233 0.9010310 0.9850230 1.0443829 1.0867702 1.0897725 1.2000319 1.2050880 1.2556619 1.3395834 1.4393313 1.4516554 1.5296102 1.5396058 1.5846979 1.7001176 1.7263357 1.7579816 1.7921808 1.8930379 1.9340934 1.9714710 1.9794749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 436.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 301.646 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.47619 0.66667 242 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228212 -3.4223413 -3.4216350 -3.4211558 -3.4179433 -3.4178369 -2.4777744 -2.0549030 -2.0547598 -2.0546909 -2.0545571 -2.0544342 -2.0536119 -2.0531323 -2.0530700 -2.0523819 -2.0523462 -1.0903186 -1.0818888 -1.0801163 -0.3114349 -0.2735403 0.1312380 0.1650990 0.2375303 0.2748547 0.2912347 0.3065538 0.3715702 0.3811076 0.3959722 0.4028485 0.4058200 0.4292090 0.5338677 0.5741815 0.6118255 0.6480215 0.7492575 0.7959144 0.8151475 0.8515581 0.8911047 0.9110133 0.9672396 1.0499854 1.0975793 1.1023127 1.1876062 1.2364617 1.2590003 1.3201391 1.4087132 1.5149224 1.5408465 1.5906427 1.6195978 1.6374102 1.6734383 1.7524876 1.7952071 1.8763301 1.9374516 1.9794519 1.9945629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.8 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)) : 0.040 2054.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1071.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 241.659 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.52381 0.66667 243 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233917 -3.4229266 -3.4210572 -3.4205952 -3.4179406 -3.4178371 -2.4777473 -2.0549039 -2.0547771 -2.0546771 -2.0545515 -2.0544158 -2.0535914 -2.0531042 -2.0530554 -2.0523697 -2.0523492 -1.0902055 -1.0823422 -1.0800602 -0.3061147 -0.2754701 0.1319384 0.1650958 0.2382983 0.2794028 0.2859767 0.3090345 0.3667821 0.3725101 0.3965436 0.4073962 0.4090794 0.4325796 0.5318318 0.5702137 0.5950363 0.6305476 0.7450689 0.8043516 0.8286171 0.8417817 0.8845307 0.9331616 0.9555535 1.0524263 1.1073658 1.1205615 1.1732103 1.2487681 1.2770611 1.3124780 1.4042157 1.5157492 1.5661470 1.5914871 1.5959225 1.6648821 1.7031887 1.7281273 1.8023048 1.8871474 1.9240509 1.9575534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 497.716 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 211.345 Mflops Seclr4(Backtransform (CPU)) : 0.060 105.504 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 1.14286 0.57143 0.66667 244 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243291 -3.4230217 -3.4209684 -3.4196741 -3.4180330 -3.4177437 -2.4777239 -2.0549245 -2.0547943 -2.0546655 -2.0545454 -2.0544248 -2.0535905 -2.0531203 -2.0530638 -2.0523767 -2.0523434 -1.0896973 -1.0830933 -1.0800212 -0.3052170 -0.2742719 0.1397298 0.1658532 0.2352140 0.2793540 0.2859398 0.3092149 0.3551294 0.3683617 0.3949625 0.4131054 0.4197259 0.4377599 0.5209384 0.5713081 0.5734326 0.6139189 0.7407726 0.8130820 0.8210692 0.8629435 0.8753673 0.9361511 0.9803207 1.0458524 1.0923075 1.1349257 1.1911680 1.2224708 1.2766989 1.3625686 1.4155337 1.4782593 1.5461968 1.5736215 1.6182597 1.6965013 1.7335695 1.7660996 1.8149001 1.8841092 1.9215212 1.9395644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 109.711 Mflops Seclr4(Backtransform (CPU)) : 0.010 640.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 3.2 K= 1.19048 0.61905 0.66667 245 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250674 -3.4230960 -3.4208985 -3.4189515 -3.4181053 -3.4176703 -2.4777058 -2.0549124 -2.0548087 -2.0546488 -2.0545502 -2.0544251 -2.0535653 -2.0531167 -2.0530192 -2.0523453 -2.0523334 -1.0888537 -1.0840867 -1.0799973 -0.3069420 -0.2715874 0.1538461 0.1672002 0.2269960 0.2763800 0.2891497 0.3080947 0.3461818 0.3653313 0.3907797 0.4190623 0.4290945 0.4433483 0.5128886 0.5512625 0.5690634 0.6042063 0.7395265 0.8022738 0.8331816 0.8727476 0.8884763 0.9336218 0.9992903 1.0301478 1.0866980 1.1515963 1.1684916 1.2310890 1.2837501 1.3953814 1.4038736 1.4841637 1.5332321 1.5841637 1.6241032 1.6903460 1.7791890 1.7964304 1.8276662 1.8588835 1.9232452 1.9402512 1.9672894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 1674.931 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1141.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 212.017 Mflops Seclr4(Backtransform (CPU)) : 0.100 64.701 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 1.23810 0.66667 0.66667 246 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255389 -3.4231443 -3.4208537 -3.4184933 -3.4181515 -3.4176231 -2.4776945 -2.0549111 -2.0548175 -2.0546427 -2.0545364 -2.0544294 -2.0535787 -2.0531353 -2.0530463 -2.0523907 -2.0523646 -1.0877734 -1.0852460 -1.0799849 -0.3088262 -0.2694377 0.1671533 0.1736408 0.2132027 0.2752714 0.2902827 0.3073481 0.3402412 0.3648255 0.3850647 0.4235086 0.4340157 0.4480885 0.5114322 0.5371840 0.5609151 0.5997808 0.7434396 0.7902868 0.8468248 0.8840243 0.8996872 0.9298464 0.9879156 1.0383693 1.0700906 1.1597647 1.1732384 1.2510825 1.2584470 1.3908779 1.4158788 1.4793232 1.5779785 1.6074200 1.6322393 1.6974069 1.7428427 1.7737410 1.8179073 1.8845890 1.8968357 1.9306840 1.9981204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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)) : 0.030 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1316.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 258.447 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.28571 0.71429 0.66667 247 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257002 -3.4231609 -3.4208383 -3.4183355 -3.4181675 -3.4176070 -2.4776907 -2.0549119 -2.0548412 -2.0546443 -2.0545347 -2.0544398 -2.0535835 -2.0531598 -2.0530390 -2.0523946 -2.0523504 -1.0867642 -1.0862788 -1.0799814 -0.3095763 -0.2686615 0.1681036 0.1895608 0.1986021 0.2752290 0.2902053 0.3072521 0.3381032 0.3653788 0.3819319 0.4251655 0.4353503 0.4501496 0.5112486 0.5342947 0.5553714 0.5984968 0.7472846 0.7835562 0.8544589 0.8974869 0.9026985 0.9129502 1.0006095 1.0254687 1.0618535 1.1680692 1.1936188 1.2229156 1.2659602 1.3813506 1.4387293 1.4588348 1.6104855 1.6495668 1.6618089 1.6754446 1.6848412 1.7441911 1.8407555 1.8791221 1.8845659 1.9206459 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1316.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 362.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.76190 0.14286 0.71429 248 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253006 -3.4229463 -3.4209993 -3.4186760 -3.4183724 -3.4174213 -2.4779346 -2.0548504 -2.0548001 -2.0546316 -2.0545977 -2.0544740 -2.0536425 -2.0532501 -2.0531402 -2.0523575 -2.0523067 -1.0859845 -1.0835539 -1.0805605 -0.3552862 -0.2567768 0.1456102 0.1969469 0.2471886 0.2608757 0.2713497 0.3230335 0.3260039 0.3999619 0.4112024 0.4365568 0.4381142 0.4421592 0.5271330 0.5413857 0.5884444 0.6837823 0.7646170 0.8026270 0.8220540 0.8570509 0.8953679 0.9242631 0.9896581 1.0445781 1.0911372 1.1114462 1.1497339 1.1717055 1.2266330 1.3107858 1.3705018 1.3990613 1.5227729 1.5914281 1.6403007 1.6853341 1.6982000 1.7493938 1.7854317 1.8676236 1.9227685 1.9480058 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2912.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 409.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 231.474 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.2 K= 0.80952 0.19048 0.71429 249 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254615 -3.4229294 -3.4210143 -3.4185174 -3.4183886 -3.4174055 -2.4779418 -2.0548323 -2.0548096 -2.0546319 -2.0545834 -2.0544558 -2.0536589 -2.0532773 -2.0531475 -2.0523534 -2.0523381 -1.0849348 -1.0844660 -1.0805833 -0.3571458 -0.2562493 0.1444521 0.2005723 0.2526483 0.2622177 0.2649499 0.3208344 0.3278464 0.4036180 0.4080689 0.4374227 0.4402612 0.4431816 0.5285027 0.5413727 0.5778364 0.6871339 0.7769015 0.7853023 0.8237787 0.8738865 0.8808479 0.9213004 1.0159574 1.0501028 1.0635902 1.1114601 1.1471210 1.1714840 1.2249984 1.3146451 1.3596345 1.4086381 1.5328411 1.6145750 1.6483813 1.6634809 1.6638123 1.7486183 1.8056682 1.8674423 1.8972101 1.9249457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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)) : 0.010 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1395.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 255.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.38095 0.71429 250 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232279 -3.4231088 -3.4208570 -3.4207375 -3.4181554 -3.4176296 -2.4778393 -2.0548845 -2.0547541 -2.0546875 -2.0545618 -2.0544408 -2.0536276 -2.0531572 -2.0531051 -2.0523608 -2.0523238 -1.0893646 -1.0818341 -1.0802805 -0.3311622 -0.2641007 0.1432935 0.1717154 0.2299031 0.2655037 0.2965126 0.3044591 0.3510092 0.3959588 0.4090604 0.4104143 0.4145385 0.4301862 0.5166271 0.5810463 0.6342174 0.6520188 0.7552803 0.8013682 0.8293320 0.8342451 0.9021641 0.9023515 1.0004146 1.0325253 1.0784131 1.0932823 1.1780847 1.1824521 1.2724870 1.3412935 1.4073584 1.4782949 1.4811669 1.5204912 1.5766548 1.7140951 1.7229653 1.7941172 1.8373387 1.8852847 1.9459790 1.9771458 1.9775889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1643.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 684.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 432.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.7, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.42857 0.71429 251 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232812 -3.4221205 -3.4218504 -3.4206943 -3.4180488 -3.4177322 -2.4777935 -2.0548938 -2.0547517 -2.0546779 -2.0545485 -2.0544294 -2.0536155 -2.0531284 -2.0530909 -2.0523668 -2.0523347 -1.0899793 -1.0819240 -1.0801612 -0.3200998 -0.2676705 0.1348837 0.1705164 0.2305796 0.2698584 0.2966164 0.3046828 0.3611573 0.3884405 0.3999848 0.4075049 0.4086074 0.4287999 0.5200698 0.5769088 0.6345510 0.6368138 0.7528510 0.7978757 0.8298961 0.8449031 0.8895831 0.9180497 0.9742459 1.0416092 1.0842744 1.0955107 1.1854185 1.2171880 1.2683175 1.3306029 1.4370665 1.4592320 1.5109402 1.5663579 1.5851141 1.6989442 1.7288778 1.7380827 1.8075657 1.8975315 1.9291502 1.9736803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1291.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 308.572 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.47619 0.71429 252 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233909 -3.4229271 -3.4210570 -3.4205953 -3.4179404 -3.4178372 -2.4777474 -2.0549108 -2.0547552 -2.0546759 -2.0545519 -2.0544289 -2.0536045 -2.0531160 -2.0530604 -2.0523686 -2.0523401 -1.0902068 -1.0823420 -1.0800518 -0.3100660 -0.2707696 0.1304500 0.1688449 0.2335190 0.2743943 0.2905508 0.3104500 0.3664515 0.3742726 0.3961939 0.4074218 0.4088575 0.4302319 0.5203898 0.5689393 0.6154446 0.6237264 0.7486924 0.8006606 0.8379403 0.8477813 0.8889365 0.9292589 0.9560438 1.0450971 1.0934878 1.1172357 1.1803155 1.2429132 1.2768271 1.3140232 1.4165106 1.5081123 1.5434279 1.5933128 1.6245137 1.6555132 1.6874072 1.7381799 1.7922135 1.8893280 1.9496968 1.9755556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1356.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 285.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 312.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.52381 0.71429 253 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239350 -3.4234949 -3.4205013 -3.4200668 -3.4179359 -3.4178386 -2.4777049 -2.0549279 -2.0547799 -2.0546765 -2.0545423 -2.0544127 -2.0535870 -2.0530882 -2.0530471 -2.0523592 -2.0523428 -1.0900300 -1.0830514 -1.0799614 -0.3030087 -0.2721943 0.1326371 0.1669148 0.2351518 0.2787488 0.2850306 0.3142557 0.3616735 0.3646102 0.3927240 0.4115207 0.4146545 0.4342285 0.5132159 0.5647379 0.5867523 0.6120876 0.7435829 0.8129853 0.8216949 0.8643235 0.8856613 0.9405636 0.9640627 1.0498538 1.0951227 1.1233933 1.1847001 1.2331050 1.2763990 1.3640014 1.4121521 1.5187383 1.5655699 1.5947495 1.6051144 1.6782880 1.7208568 1.7247202 1.7817480 1.9033824 1.9492469 1.9580917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1422.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 350.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 630.710 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.57143 0.71429 254 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247833 -3.4235827 -3.4204223 -3.4192378 -3.4180182 -3.4177537 -2.4776698 -2.0549076 -2.0548101 -2.0546718 -2.0545218 -2.0543991 -2.0535561 -2.0530778 -2.0530183 -2.0523520 -2.0523395 -1.0894792 -1.0839977 -1.0798938 -0.3000100 -0.2712348 0.1418551 0.1655479 0.2319719 0.2800053 0.2835890 0.3153983 0.3520849 0.3606446 0.3878536 0.4154886 0.4245769 0.4395528 0.5046520 0.5576319 0.5611428 0.6030393 0.7403246 0.8057099 0.8327046 0.8744707 0.8899792 0.9349506 0.9876398 1.0459401 1.0857545 1.1310190 1.1725060 1.2337251 1.3020188 1.4058537 1.4235651 1.5032792 1.5461502 1.5879753 1.6231932 1.7009010 1.7387414 1.7612364 1.8097563 1.8773820 1.9485013 1.9528822 1.9918124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 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) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1356.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 187.081 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.383 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 1.23810 0.61905 0.71429 255 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253969 -3.4236460 -3.4203656 -3.4186416 -3.4180775 -3.4176929 -2.4776448 -2.0549085 -2.0548260 -2.0546595 -2.0545206 -2.0544238 -2.0535560 -2.0530965 -2.0530030 -2.0523831 -2.0523422 -1.0886217 -1.0851124 -1.0798502 -0.2997712 -0.2691355 0.1563797 0.1652402 0.2222738 0.2783888 0.2862132 0.3146230 0.3454341 0.3585611 0.3815261 0.4195740 0.4320759 0.4446717 0.5023017 0.5362118 0.5517104 0.5968414 0.7427055 0.7964254 0.8498159 0.8863924 0.8930414 0.9354719 0.9812205 1.0386559 1.0750187 1.1417660 1.1673086 1.2687727 1.2960761 1.4127975 1.4291567 1.5080188 1.5654302 1.5929121 1.6269570 1.7026985 1.7690488 1.8007637 1.8061172 1.8628595 1.9089558 1.9398031 1.9728359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 416.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 196.115 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 1.28571 0.66667 0.71429 256 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257185 -3.4236795 -3.4203360 -3.4183316 -3.4181094 -3.4176607 -2.4776318 -2.0549457 -2.0548301 -2.0546610 -2.0545379 -2.0544253 -2.0535786 -2.0530942 -2.0530313 -2.0523916 -2.0523650 -1.0875659 -1.0862937 -1.0798293 -0.3001945 -0.2676795 0.1636653 0.1735557 0.2092099 0.2783069 0.2873828 0.3136971 0.3418161 0.3586617 0.3762143 0.4222285 0.4356188 0.4482793 0.5027166 0.5298515 0.5390264 0.5935460 0.7485194 0.7894053 0.8634692 0.8931133 0.9010596 0.9248839 0.9829996 1.0190487 1.0620535 1.1525648 1.1976017 1.2567556 1.3018586 1.3995155 1.4446924 1.4899297 1.5939702 1.6364409 1.6602884 1.7003692 1.7260760 1.7554915 1.8372309 1.8603566 1.8971904 1.9257330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8902.999 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1405.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 218.479 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.789 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 1.9 K= 0.80952 0.14286 0.76190 257 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253666 -3.4234151 -3.4205207 -3.4185991 -3.4184356 -3.4173635 -2.4779973 -2.0548287 -2.0547892 -2.0546477 -2.0546039 -2.0545063 -2.0536585 -2.0532911 -2.0531651 -2.0523496 -2.0523160 -1.0848772 -1.0836811 -1.0807219 -0.3653677 -0.2555932 0.1359938 0.2074049 0.2563891 0.2586501 0.2723710 0.3178758 0.3309119 0.4066880 0.4128158 0.4406702 0.4439997 0.4478410 0.5322385 0.5434966 0.5861713 0.7042291 0.7606912 0.7898712 0.8276052 0.8666612 0.8858485 0.9236775 0.9905638 1.0489853 1.0580560 1.1066045 1.1331563 1.1678230 1.2168661 1.2996550 1.3882312 1.4336950 1.5182834 1.5809070 1.6387587 1.6635846 1.6810008 1.7273602 1.7597947 1.8282701 1.9025210 1.9724283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 425.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 173.568 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.5 K= 1.00000 0.33333 0.76190 258 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236532 -3.4235496 -3.4204086 -3.4203051 -3.4182543 -3.4175340 -2.4778900 -2.0548582 -2.0547240 -2.0546579 -2.0545587 -2.0544408 -2.0536323 -2.0532209 -2.0531168 -2.0523542 -2.0523063 -1.0884563 -1.0819262 -1.0804131 -0.3435019 -0.2597226 0.1466261 0.1793375 0.2311901 0.2613433 0.2901983 0.3117298 0.3405220 0.3991241 0.4138105 0.4205550 0.4234168 0.4329317 0.5117364 0.5800490 0.6238829 0.6746505 0.7492787 0.8091496 0.8230952 0.8517186 0.8997254 0.9010704 1.0110480 1.0229620 1.0790795 1.1048369 1.1519338 1.1647582 1.2416846 1.3504387 1.3869236 1.4556067 1.5083095 1.5231332 1.5708386 1.6947474 1.6983381 1.8020108 1.8655688 1.9134486 1.9346845 1.9603181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1152.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 250.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.38095 0.76190 259 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237110 -3.4226025 -3.4213631 -3.4202612 -3.4181522 -3.4176321 -2.4778300 -2.0548861 -2.0547506 -2.0546850 -2.0545778 -2.0544424 -2.0536219 -2.0531644 -2.0530999 -2.0523716 -2.0523258 -1.0893297 -1.0819929 -1.0802541 -0.3313343 -0.2621477 0.1409882 0.1770670 0.2251304 0.2651819 0.2959282 0.3067828 0.3505192 0.3938713 0.4054573 0.4147971 0.4149608 0.4296309 0.5111247 0.5795097 0.6217409 0.6593977 0.7551672 0.8031017 0.8341669 0.8461144 0.8881609 0.9217062 0.9903694 1.0246500 1.0784432 1.0976385 1.1721818 1.1903943 1.2807647 1.3315131 1.4103727 1.4601922 1.4862656 1.5457799 1.5779428 1.6895842 1.7297865 1.8047297 1.8439537 1.8856119 1.9446580 1.9695862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2073.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1463.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 242.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.42857 0.76190 260 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238232 -3.4224397 -3.4215386 -3.4201632 -3.4180427 -3.4177362 -2.4777665 -2.0548981 -2.0547584 -2.0546850 -2.0545575 -2.0544317 -2.0536083 -2.0531272 -2.0530860 -2.0523729 -2.0523350 -1.0898709 -1.0823804 -1.0800950 -0.3188021 -0.2646631 0.1334686 0.1755029 0.2256266 0.2692042 0.2950467 0.3094327 0.3583174 0.3812407 0.3982278 0.4101064 0.4137467 0.4289022 0.5107354 0.5703807 0.6115589 0.6398876 0.7534277 0.8002991 0.8454951 0.8562095 0.8837106 0.9203032 0.9749942 1.0298799 1.0844256 1.1139964 1.1856747 1.2279291 1.2777595 1.3185342 1.4351513 1.4607449 1.4970724 1.5779984 1.6152322 1.6841501 1.7329578 1.7521962 1.8125399 1.9067599 1.9420495 1.9668900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.4 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)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1041.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 151.544 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.5 K= 1.14286 0.47619 0.76190 261 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239346 -3.4234958 -3.4205016 -3.4200669 -3.4179366 -3.4178393 -2.4777050 -2.0549335 -2.0548089 -2.0546904 -2.0545620 -2.0544235 -2.0536190 -2.0530828 -2.0530533 -2.0523694 -2.0523408 -1.0900312 -1.0830516 -1.0799526 -0.3075576 -0.2667196 0.1304088 0.1711169 0.2305291 0.2726672 0.2904456 0.3158357 0.3604081 0.3676887 0.3924212 0.4120565 0.4134054 0.4314084 0.5055328 0.5625109 0.5920329 0.6191863 0.7489921 0.8079549 0.8294242 0.8684393 0.8888565 0.9259635 0.9760465 1.0402513 1.0914739 1.1283019 1.1835515 1.2433746 1.2664418 1.3508429 1.4190006 1.5009573 1.5487274 1.6000967 1.6226916 1.6763232 1.7090025 1.7447925 1.7789105 1.9111883 1.9587486 1.9817343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1362.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1066.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 347.964 Mflops Seclr4(Backtransform (CPU)) : 0.080 78.375 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 1.3 K= 1.19048 0.52381 0.76190 262 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244367 -3.4240333 -3.4199808 -3.4195830 -3.4179301 -3.4178418 -2.4776510 -2.0549277 -2.0548262 -2.0546942 -2.0545305 -2.0544188 -2.0535681 -2.0530630 -2.0530078 -2.0523708 -2.0523331 -1.0898067 -1.0839517 -1.0798354 -0.2992231 -0.2675826 0.1340076 0.1662462 0.2336064 0.2754221 0.2864779 0.3207750 0.3564331 0.3578558 0.3862858 0.4142384 0.4199136 0.4360752 0.4966243 0.5564086 0.5654505 0.6043126 0.7447433 0.8097490 0.8266318 0.8720988 0.8962786 0.9347579 0.9806848 1.0561543 1.0867998 1.1247146 1.1753973 1.2343634 1.3047103 1.4049444 1.4119222 1.5287856 1.5662913 1.6051718 1.6204990 1.6874743 1.7255888 1.7308145 1.7784009 1.9049195 1.9655101 1.9848317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 621 2 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) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.4 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 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1330.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 272.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.4 K= 1.23810 0.57143 0.76190 263 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251771 -3.4241113 -3.4199131 -3.4188631 -3.4180014 -3.4177665 -2.4776090 -2.0549182 -2.0548278 -2.0546919 -2.0545066 -2.0543882 -2.0535500 -2.0530589 -2.0529965 -2.0523484 -2.0523165 -1.0892338 -1.0850136 -1.0797498 -0.2946073 -0.2669207 0.1439539 0.1625579 0.2300514 0.2778769 0.2845667 0.3224246 0.3492268 0.3545646 0.3791791 0.4166159 0.4285558 0.4414066 0.4913950 0.5368645 0.5500351 0.5943711 0.7455074 0.7992655 0.8490352 0.8786773 0.8988432 0.9360815 0.9775320 1.0474981 1.0742695 1.1347226 1.1654605 1.2716608 1.3245135 1.4066249 1.4483641 1.5328412 1.5631808 1.6081963 1.6313351 1.7011246 1.7389735 1.7608171 1.8136100 1.8744342 1.9326927 1.9673263 1.9829082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 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) : 0.4 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)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1436.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 166.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 634.766 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 1.28571 0.61905 0.76190 264 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256514 -3.4241611 -3.4198699 -3.4184064 -3.4180475 -3.4177191 -2.4775824 -2.0549386 -2.0548211 -2.0546838 -2.0545237 -2.0544146 -2.0535642 -2.0530522 -2.0530114 -2.0523847 -2.0523436 -1.0883849 -1.0861570 -1.0796988 -0.2928608 -0.2656280 0.1566241 0.1609422 0.2204903 0.2801856 0.2841314 0.3216355 0.3446597 0.3540987 0.3723523 0.4194916 0.4346268 0.4458208 0.4924233 0.5183366 0.5383995 0.5881629 0.7518118 0.7947583 0.8676698 0.8871000 0.9017804 0.9364739 0.9638014 1.0202726 1.0577919 1.1474339 1.1959017 1.2970160 1.3238223 1.4039742 1.4564985 1.5256418 1.5907724 1.6234972 1.6464693 1.7066273 1.7549637 1.7785219 1.8262602 1.8633290 1.8944643 1.9343699 1.9899557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2093.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1196.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 368.117 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.33333 0.66667 0.76190 265 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258146 -3.4241786 -3.4198554 -3.4182509 -3.4180637 -3.4177028 -2.4775734 -2.0549765 -2.0548199 -2.0546869 -2.0545349 -2.0544246 -2.0535834 -2.0530745 -2.0530227 -2.0524073 -2.0523674 -1.0875042 -1.0871363 -1.0796820 -0.2924865 -0.2650240 0.1590490 0.1653338 0.2140742 0.2813269 0.2839689 0.3209900 0.3430345 0.3546163 0.3692271 0.4207999 0.4368264 0.4478208 0.4932156 0.5135134 0.5314266 0.5859940 0.7559667 0.7931651 0.8760512 0.8883274 0.9111112 0.9236785 0.9786302 0.9883617 1.0542478 1.1519761 1.2289899 1.2693294 1.3480505 1.3933147 1.4660906 1.5080561 1.5938963 1.6678195 1.6838919 1.6898617 1.7310032 1.7607446 1.8320782 1.8543038 1.9051167 1.9400545 1.9855417 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) : 1.1 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)) : 0.550 483.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 203.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.85714 0.14286 0.80952 266 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253566 -3.4238519 -3.4200764 -3.4185978 -3.4184862 -3.4173169 -2.4780530 -2.0547796 -2.0547784 -2.0546532 -2.0545963 -2.0545099 -2.0536707 -2.0533154 -2.0531708 -2.0523754 -2.0523078 -1.0840084 -1.0836749 -1.0808636 -0.3737424 -0.2547273 0.1266448 0.2168468 0.2533202 0.2562077 0.2869209 0.3135808 0.3348009 0.4100968 0.4140878 0.4461883 0.4487077 0.4544968 0.5306052 0.5538920 0.5894311 0.7215326 0.7512819 0.7799347 0.8321333 0.8699847 0.8808154 0.9167029 0.9826899 1.0097662 1.0727395 1.1085388 1.1290525 1.1720693 1.2121230 1.2885556 1.4089211 1.4606312 1.5064362 1.5559334 1.6464281 1.6527386 1.6687498 1.6979852 1.7532926 1.7823132 1.8951981 1.9809666 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) : 0.5 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) : 2.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 454.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 347.689 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.569 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.28571 0.80952 267 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240405 -3.4239564 -3.4199948 -3.4199104 -3.4183454 -3.4174490 -2.4779503 -2.0548573 -2.0547361 -2.0546610 -2.0545992 -2.0544795 -2.0536653 -2.0532619 -2.0531316 -2.0524087 -2.0522948 -1.0873704 -1.0820366 -1.0805733 -0.3558245 -0.2565502 0.1420496 0.1907429 0.2392320 0.2579318 0.2857960 0.3187568 0.3308849 0.4028752 0.4158315 0.4316609 0.4325066 0.4370647 0.5136104 0.5722354 0.6225246 0.6942432 0.7349682 0.8166439 0.8251945 0.8659854 0.8953940 0.8970524 0.9886951 1.0472659 1.0830223 1.1198134 1.1307782 1.1572347 1.1811887 1.3416145 1.3830749 1.4836988 1.4941936 1.5527754 1.5674088 1.6698889 1.6830385 1.7689433 1.8493972 1.8712316 1.9373958 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) : 0.6 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)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1076.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 307.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.230 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.33333 0.80952 268 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241018 -3.4230690 -3.4208878 -3.4198649 -3.4182494 -3.4175387 -2.4778807 -2.0548535 -2.0547433 -2.0546674 -2.0545895 -2.0544577 -2.0536319 -2.0532258 -2.0531169 -2.0523940 -2.0523090 -1.0884240 -1.0820875 -1.0803854 -0.3435209 -0.2578285 0.1448093 0.1833125 0.2272576 0.2612245 0.2898084 0.3133651 0.3403058 0.3987690 0.4101227 0.4232461 0.4235275 0.4318741 0.5079841 0.5783832 0.6123582 0.6807184 0.7506948 0.8112607 0.8279239 0.8602452 0.8864191 0.9225819 1.0035988 1.0115632 1.0796680 1.1040541 1.1566549 1.1690620 1.2436849 1.3448416 1.3830320 1.4455929 1.5223542 1.5332111 1.5761712 1.6671294 1.7118825 1.8120457 1.8717323 1.9149606 1.9223194 1.9658394 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 707.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.38095 0.80952 269 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242131 -3.4220293 -3.4219411 -3.4197711 -3.4181425 -3.4176401 -2.4778029 -2.0548887 -2.0547671 -2.0546896 -2.0545741 -2.0544516 -2.0536282 -2.0531487 -2.0530940 -2.0523881 -2.0523125 -1.0892269 -1.0824534 -1.0801861 -0.3297898 -0.2592639 0.1390929 0.1833013 0.2190541 0.2649336 0.2941504 0.3110001 0.3490326 0.3885036 0.4014426 0.4161558 0.4204354 0.4286051 0.5051283 0.5719513 0.6005284 0.6623598 0.7568542 0.8034513 0.8442429 0.8664975 0.8788611 0.9199448 0.9939820 1.0119566 1.0818709 1.1119439 1.1839301 1.2031115 1.2893916 1.3089646 1.4091111 1.4323636 1.4895606 1.5706686 1.6055309 1.6633112 1.7607793 1.8150706 1.8483351 1.8938861 1.9428361 1.9559111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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)) : 0.010 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1395.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 531.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.42857 0.80952 270 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243286 -3.4230218 -3.4209682 -3.4196737 -3.4180329 -3.4177440 -2.4777241 -2.0549226 -2.0547935 -2.0546983 -2.0545590 -2.0544309 -2.0536158 -2.0531024 -2.0530720 -2.0523891 -2.0523232 -1.0897003 -1.0830934 -1.0799940 -0.3161130 -0.2606410 0.1325187 0.1788319 0.2219272 0.2681004 0.2942326 0.3147772 0.3544526 0.3745891 0.3939641 0.4132618 0.4174225 0.4296637 0.5003003 0.5623663 0.5863694 0.6378518 0.7550949 0.8045554 0.8402249 0.8706843 0.8864985 0.9099047 0.9974615 1.0284119 1.0875247 1.1304676 1.1928665 1.2445564 1.2548081 1.3351046 1.4279514 1.4494893 1.5014026 1.5924798 1.6329092 1.6914044 1.7398864 1.7847052 1.8072074 1.9203897 1.9454297 1.9729221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1643.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1027.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 188.883 Mflops Seclr4(Backtransform (CPU)) : 0.020 309.589 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 1.19048 0.47619 0.80952 271 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244366 -3.4240336 -3.4199812 -3.4195831 -3.4179306 -3.4178412 -2.4776511 -2.0549373 -2.0548172 -2.0547096 -2.0545287 -2.0544183 -2.0535678 -2.0530543 -2.0530238 -2.0523806 -2.0523245 -1.0898080 -1.0839519 -1.0798257 -0.3040801 -0.2616421 0.1307757 0.1702537 0.2300147 0.2703302 0.2911826 0.3222189 0.3544166 0.3620421 0.3864115 0.4147503 0.4168772 0.4334514 0.4913790 0.5550382 0.5679098 0.6127625 0.7512008 0.8157681 0.8188440 0.8697172 0.8979651 0.9223424 0.9932593 1.0550426 1.0909165 1.1339262 1.1784181 1.2367421 1.2910038 1.3762706 1.4166950 1.5041979 1.5534642 1.6169933 1.6281081 1.6857261 1.7398594 1.7602285 1.7668190 1.9153433 1.9668540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 456.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 370.581 Mflops Seclr4(Backtransform (CPU)) : 0.340 17.980 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.23810 0.52381 0.80952 272 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248853 -3.4245274 -3.4195068 -3.4191545 -3.4179229 -3.4178444 -2.4775903 -2.0549559 -2.0548216 -2.0547091 -2.0545120 -2.0543958 -2.0535587 -2.0530105 -2.0529854 -2.0523603 -2.0523256 -1.0895548 -1.0849619 -1.0796926 -0.2950485 -0.2619228 0.1353165 0.1625479 0.2339384 0.2726999 0.2881312 0.3282261 0.3503298 0.3538920 0.3782570 0.4144914 0.4244142 0.4383949 0.4828078 0.5404111 0.5509940 0.5944264 0.7504444 0.8006581 0.8418567 0.8724951 0.9021269 0.9312479 0.9836597 1.0612277 1.0741162 1.1378033 1.1668938 1.2680804 1.3278633 1.3936344 1.4433311 1.5481697 1.5806155 1.6174855 1.6437998 1.6924058 1.7202618 1.7321423 1.8004196 1.8874629 1.9708182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2699.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1349.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 498.401 Mflops Seclr4(Backtransform (CPU)) : 0.010 632.736 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.6, HORB = 0.0, DIAG = 0.9 K= 1.28571 0.57143 0.80952 273 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255009 -3.4245933 -3.4194514 -3.4185606 -3.4179820 -3.4177822 -2.4775468 -2.0549540 -2.0548318 -2.0547113 -2.0545060 -2.0543932 -2.0535583 -2.0530241 -2.0529958 -2.0523770 -2.0523443 -1.0889832 -1.0860499 -1.0796015 -0.2896016 -0.2614618 0.1446402 0.1572652 0.2300467 0.2765103 0.2859517 0.3295345 0.3453661 0.3522341 0.3701623 0.4167517 0.4318802 0.4434759 0.4798053 0.5163159 0.5403323 0.5834500 0.7561069 0.7960975 0.8663568 0.8811296 0.9032335 0.9341168 0.9643987 1.0280932 1.0537718 1.1502080 1.1948327 1.3098417 1.3448315 1.3942115 1.4701238 1.5584106 1.5951069 1.6341306 1.6426279 1.6974870 1.7333281 1.7634321 1.8295118 1.8693086 1.9156186 1.9610540 1.9971485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.030 2712.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1356.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 232.515 Mflops Seclr4(Backtransform (CPU)) : 0.010 634.766 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 1.33333 0.61905 0.80952 274 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258234 -3.4246276 -3.4194225 -3.4182511 -3.4180131 -3.4177493 -2.4775242 -2.0549671 -2.0548204 -2.0547015 -2.0545161 -2.0544131 -2.0535642 -2.0530344 -2.0529995 -2.0523947 -2.0523571 -1.0881680 -1.0871250 -1.0795554 -0.2872585 -0.2608752 0.1532919 0.1548189 0.2233361 0.2800793 0.2843826 0.3283981 0.3425243 0.3535047 0.3645286 0.4194489 0.4368720 0.4469356 0.4825487 0.4980723 0.5319016 0.5782595 0.7624481 0.7980147 0.8764203 0.8924975 0.9107748 0.9335391 0.9527933 0.9866451 1.0445891 1.1570116 1.2377295 1.3036880 1.3730907 1.3901878 1.4803275 1.5399836 1.6025163 1.6559808 1.6702527 1.6949059 1.7602479 1.7756523 1.8295387 1.8561310 1.9182815 1.9366751 1.9744838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 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 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 314.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 149.004 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.789 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 3.3 K= 1.00000 0.23810 0.85714 275 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243822 -3.4243174 -3.4196262 -3.4195611 -3.4184262 -3.4173729 -2.4780150 -2.0548037 -2.0547009 -2.0546620 -2.0545956 -2.0544945 -2.0536856 -2.0532900 -2.0531809 -2.0524018 -2.0523341 -1.0862017 -1.0821544 -1.0807448 -0.3673274 -0.2544753 0.1322357 0.2048393 0.2467682 0.2553175 0.2883141 0.3222629 0.3252283 0.4065991 0.4160966 0.4411046 0.4423275 0.4430034 0.5223268 0.5597618 0.6284103 0.7057846 0.7234709 0.8190387 0.8285054 0.8753221 0.8900863 0.8910496 0.9661513 1.0719390 1.0800380 1.1129836 1.1353539 1.1382766 1.1637484 1.3020998 1.4148468 1.4797686 1.5153626 1.5551514 1.5728962 1.6383642 1.6999952 1.7328189 1.8073678 1.8081602 1.9360798 1.9922537 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1304.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 328.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.106 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.28571 0.85714 276 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244430 -3.4235105 -3.4204364 -3.4195163 -3.4183400 -3.4174529 -2.4779410 -2.0548436 -2.0547427 -2.0546563 -2.0545859 -2.0544827 -2.0536778 -2.0532591 -2.0531233 -2.0523744 -2.0523226 -1.0873409 -1.0822000 -1.0805446 -0.3556277 -0.2548461 0.1412488 0.1921346 0.2371929 0.2580595 0.2847321 0.3201821 0.3308517 0.4034398 0.4129826 0.4319947 0.4323993 0.4363087 0.5111876 0.5697480 0.6118930 0.6994452 0.7386916 0.8209852 0.8259984 0.8689747 0.8851966 0.9202929 0.9839290 1.0347093 1.0825586 1.1103101 1.1441973 1.1639949 1.1816059 1.3352697 1.3743204 1.4741447 1.5217338 1.5403047 1.5820897 1.6628392 1.6843024 1.7752535 1.8472064 1.8618652 1.9460932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.220 1191.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 255.128 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.33333 0.85714 277 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245526 -3.4225180 -3.4214425 -3.4194275 -3.4182369 -3.4175496 -2.4778535 -2.0548712 -2.0547691 -2.0546763 -2.0545747 -2.0544629 -2.0536454 -2.0532016 -2.0531043 -2.0523928 -2.0523450 -1.0883292 -1.0825548 -1.0803158 -0.3416181 -0.2552482 0.1435075 0.1880692 0.2218917 0.2615181 0.2879923 0.3164207 0.3396207 0.3958277 0.4051565 0.4238502 0.4275469 0.4296799 0.5045301 0.5697063 0.5932719 0.6832469 0.7555605 0.8102658 0.8383166 0.8679477 0.8836687 0.9260212 0.9963689 1.0089807 1.0825124 1.1131390 1.1773556 1.1816183 1.2501773 1.3189416 1.3727036 1.4251417 1.5126769 1.5722245 1.6009777 1.6440721 1.7476791 1.8253971 1.8718392 1.8938556 1.9303408 1.9669196 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) : 0.4 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) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.830 91.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 280.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 4.1 K= 1.14286 0.38095 0.85714 278 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246694 -3.4225236 -3.4214571 -3.4193313 -3.4181270 -3.4176534 -2.4777604 -2.0549174 -2.0547923 -2.0547192 -2.0545744 -2.0544536 -2.0536130 -2.0531258 -2.0530771 -2.0523932 -2.0523226 -1.0890654 -1.0831736 -1.0800828 -0.3266325 -0.2556164 0.1374489 0.1887748 0.2131243 0.2647465 0.2931871 0.3153219 0.3468837 0.3827514 0.3967852 0.4177787 0.4218342 0.4294598 0.4985919 0.5621950 0.5785827 0.6594752 0.7598310 0.8044024 0.8504083 0.8664309 0.8832623 0.9035651 1.0085445 1.0287989 1.0852736 1.1291713 1.2011202 1.2204410 1.2656189 1.3125909 1.4017032 1.4049090 1.4921530 1.5957109 1.6278230 1.6695436 1.8050613 1.8264386 1.8427317 1.8961820 1.9305226 1.9608870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1185.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 207.382 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.19048 0.42857 0.85714 279 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247835 -3.4235834 -3.4204228 -3.4192380 -3.4180192 -3.4177535 -2.4776701 -2.0549260 -2.0547999 -2.0547052 -2.0545263 -2.0544145 -2.0535759 -2.0530688 -2.0530577 -2.0523847 -2.0523342 -1.0894831 -1.0839987 -1.0798656 -0.3122118 -0.2558651 0.1317571 0.1779817 0.2216551 0.2670451 0.2945643 0.3202914 0.3503138 0.3689663 0.3882026 0.4159001 0.4166870 0.4323998 0.4897131 0.5543256 0.5653711 0.6290972 0.7580779 0.8116256 0.8250187 0.8670377 0.8932277 0.9066818 1.0134680 1.0578889 1.0915997 1.1441776 1.1898908 1.2401191 1.2650087 1.3510473 1.4091125 1.4511932 1.5104364 1.6183177 1.6359767 1.7280662 1.7498108 1.7961356 1.8159841 1.9031523 1.9607258 1.9993056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2712.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 678.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 290.644 Mflops Seclr4(Backtransform (CPU)) : 0.020 307.617 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.47619 0.85714 280 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248857 -3.4245273 -3.4195069 -3.4191544 -3.4179236 -3.4178443 -2.4775904 -2.0549599 -2.0548196 -2.0547261 -2.0545287 -2.0543965 -2.0535511 -2.0530096 -2.0529921 -2.0523526 -2.0523041 -1.0895563 -1.0849622 -1.0796835 -0.2998859 -0.2558884 0.1310473 0.1657018 0.2321538 0.2687145 0.2922777 0.3294294 0.3490120 0.3576042 0.3790005 0.4126704 0.4208085 0.4362830 0.4791377 0.5438920 0.5522379 0.6002299 0.7564705 0.8021911 0.8315201 0.8689243 0.8982985 0.9191738 1.0048546 1.0699399 1.0842454 1.1477862 1.1712413 1.2626363 1.3040621 1.3817488 1.4269707 1.5189691 1.5564815 1.6430689 1.6492482 1.6907065 1.7463419 1.7690686 1.7885170 1.8876188 1.9897446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 621 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2660.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1088.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 241.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 607.385 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.28571 0.52381 0.85714 281 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252702 -3.4249657 -3.4190887 -3.4187893 -3.4179148 -3.4178481 -2.4775282 -2.0549611 -2.0548203 -2.0547240 -2.0545019 -2.0543961 -2.0535529 -2.0529916 -2.0529721 -2.0523767 -2.0523240 -1.0892972 -1.0859923 -1.0795462 -0.2908263 -0.2556233 0.1357115 0.1563830 0.2358816 0.2717244 0.2894228 0.3360166 0.3450896 0.3517322 0.3696517 0.4132447 0.4279562 0.4409283 0.4710511 0.5220153 0.5424023 0.5809248 0.7605555 0.7937464 0.8589085 0.8747530 0.8998835 0.9258908 0.9844643 1.0422777 1.0544019 1.1575978 1.1962103 1.2993769 1.3401378 1.3988919 1.4620674 1.5688748 1.6024132 1.6334544 1.6732447 1.6969647 1.7099681 1.7344090 1.8296813 1.8682523 1.9585388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 452.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 266.820 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.383 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.33333 0.57143 0.85714 282 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257458 -3.4250174 -3.4190473 -3.4183338 -3.4179601 -3.4177998 -2.4774888 -2.0549599 -2.0548283 -2.0547295 -2.0544998 -2.0544077 -2.0535424 -2.0530209 -2.0529814 -2.0524318 -2.0523478 -1.0887493 -1.0870134 -1.0794616 -0.2855166 -0.2552076 0.1428530 0.1507286 0.2327416 0.2759972 0.2872529 0.3356370 0.3415202 0.3531627 0.3620427 0.4173218 0.4347727 0.4457830 0.4685465 0.4966729 0.5337126 0.5714461 0.7670029 0.7981664 0.8742599 0.8935142 0.9048602 0.9292730 0.9538389 0.9974215 1.0368452 1.1654084 1.2361220 1.3169010 1.3892943 1.3952667 1.4880394 1.5744149 1.6175513 1.6500913 1.6612487 1.6856540 1.7426222 1.7752196 1.8319727 1.8722635 1.9263727 1.9609079 1.9850945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2686.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1099.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 270.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.355 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.38095 0.61905 0.85714 283 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259094 -3.4250344 -3.4190325 -3.4181780 -3.4179756 -3.4177832 -2.4774752 -2.0549689 -2.0548054 -2.0547144 -2.0545038 -2.0544202 -2.0535465 -2.0530033 -2.0529726 -2.0524455 -2.0523646 -1.0880658 -1.0878557 -1.0794331 -0.2838072 -0.2549985 0.1466079 0.1487716 0.2300810 0.2780799 0.2863519 0.3345176 0.3402167 0.3547781 0.3588277 0.4199338 0.4383872 0.4476550 0.4744799 0.4788452 0.5299550 0.5686733 0.7690094 0.8046850 0.8747113 0.9058103 0.9130359 0.9307813 0.9545585 0.9559690 1.0319981 1.1684127 1.2563766 1.3246365 1.3750361 1.4285643 1.4945271 1.5611945 1.6115088 1.6530081 1.6699754 1.6921714 1.7824588 1.7998647 1.8042262 1.8756819 1.9314133 1.9445131 1.9597193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 2.8 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2246.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1225.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 266.258 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.046 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.9, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.19048 0.90476 284 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246704 -3.4246269 -3.4193089 -3.4192646 -3.4184970 -3.4173087 -2.4780782 -2.0547835 -2.0547473 -2.0546401 -2.0546122 -2.0545176 -2.0537066 -2.0533103 -2.0531805 -2.0523666 -2.0523318 -1.0850523 -1.0822699 -1.0809144 -0.3773933 -0.2533143 0.1213607 0.2192379 0.2475127 0.2534414 0.3004626 0.3148718 0.3308209 0.4094535 0.4155967 0.4486617 0.4508811 0.4525044 0.5374577 0.5463878 0.6375712 0.6946087 0.7341433 0.8087934 0.8334764 0.8751741 0.8841464 0.8852527 0.9451773 1.0392721 1.0906853 1.1141918 1.1428278 1.1511654 1.1821598 1.2732036 1.4417894 1.4673728 1.5225061 1.5372599 1.5820620 1.6271781 1.7053416 1.7157082 1.7579887 1.7696920 1.9237538 1.9407785 1.9786507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 644 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 644 128 allocate hpanel 0.6 MB dimensions 644 128 allocate spanelus 0.6 MB dimensions 644 128 allocate slen 0.6 MB dimensions 644 128 allocate x2 0.6 MB dimensions 644 128 allocate legendre 8.2 MB dimensions 644 13 128 allocate al,bl (row) 0.2 MB dimensions 644 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 644 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2967.666 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1214.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 301.797 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.209 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.23810 0.90476 285 MATRIX SIZE 644 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247309 -3.4239186 -3.4200200 -3.4192213 -3.4184207 -3.4173783 -2.4780056 -2.0548031 -2.0547410 -2.0546597 -2.0546026 -2.0544991 -2.0536851 -2.0532898 -2.0531662 -2.0523837 -2.0523052 -1.0861754 -1.0823209 -1.0807166 -0.3668786 -0.2530808 0.1320828 0.2045730 0.2465721 0.2556620 0.2859150 0.3223832 0.3265364 0.4074920 0.4139998 0.4399838 0.4407535 0.4438837 0.5208227 0.5571015 0.6168575 0.7139892 0.7266276 0.8195565 0.8308185 0.8718746 0.8842162 0.9132033 0.9656965 1.0605664 1.0825953 1.1020136 1.1322413 1.1514541 1.1715681 1.2942225 1.4036930 1.4977894 1.5122305 1.5370941 1.5960013 1.6495002 1.6903468 1.7368174 1.7914222 1.8075913 1.9447032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 1.0 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)) : 0.480 553.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 255.010 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.28571 0.90476 286 MATRIX SIZE 643 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248326 -3.4229944 -3.4209562 -3.4191394 -3.4183248 -3.4174673 -2.4779136 -2.0548647 -2.0547605 -2.0546770 -2.0545997 -2.0544868 -2.0536631 -2.0532342 -2.0531145 -2.0523871 -2.0523149 -1.0872554 -1.0826748 -1.0804733 -0.3533266 -0.2526989 0.1417522 0.1929450 0.2345343 0.2588662 0.2812941 0.3227146 0.3307356 0.4025251 0.4084508 0.4318458 0.4321618 0.4353170 0.5094410 0.5609497 0.5929292 0.7018889 0.7490176 0.8203152 0.8294691 0.8679993 0.8863277 0.9337783 0.9849652 1.0213323 1.0857963 1.1112779 1.1666098 1.1799738 1.1883811 1.3094640 1.3622282 1.4469681 1.5237987 1.5723979 1.6037204 1.6457255 1.7234066 1.7814945 1.8272542 1.8571788 1.9741206 1.9940641 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1123.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 253.407 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.33333 0.90476 287 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249482 -3.4220124 -3.4219567 -3.4190470 -3.4182161 -3.4175671 -2.4778107 -2.0548922 -2.0547739 -2.0546888 -2.0545626 -2.0544455 -2.0536168 -2.0531536 -2.0530851 -2.0523896 -2.0523313 -1.0881800 -1.0832846 -1.0802096 -0.3379024 -0.2521565 0.1423250 0.1933139 0.2149869 0.2622014 0.2868718 0.3194165 0.3386894 0.3915805 0.4002733 0.4241641 0.4255222 0.4313446 0.5009107 0.5585001 0.5739366 0.6807352 0.7615047 0.8083305 0.8461033 0.8648129 0.8869747 0.9041664 1.0078438 1.0380796 1.0870176 1.1277895 1.1955041 1.2026579 1.2596541 1.2813245 1.3593181 1.4006671 1.5048257 1.6078639 1.6250390 1.6513793 1.7986905 1.8241172 1.8675123 1.8864566 1.9354175 1.9580645 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) : 0.6 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) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1102.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 119.923 Mflops Seclr4(Backtransform (CPU)) : 0.620 10.340 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 3.7 K= 1.19048 0.38095 0.90476 288 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250665 -3.4230963 -3.4208982 -3.4189528 -3.4181055 -3.4176695 -2.4777062 -2.0549064 -2.0547930 -2.0547320 -2.0545445 -2.0544270 -2.0535899 -2.0531134 -2.0530547 -2.0523740 -2.0523412 -1.0888595 -1.0840875 -1.0799520 -0.3220521 -0.2514743 0.1357774 0.1892319 0.2111777 0.2649477 0.2939086 0.3190709 0.3445237 0.3776337 0.3912950 0.4173630 0.4193460 0.4327783 0.4914056 0.5526803 0.5614293 0.6497897 0.7637648 0.8078048 0.8365148 0.8619366 0.8841724 0.8957618 1.0301860 1.0696316 1.0912561 1.1466965 1.2079135 1.2364659 1.2428425 1.3234829 1.3736061 1.3973944 1.5014478 1.6236148 1.6333249 1.7161529 1.8289496 1.8346191 1.8525836 1.8719046 1.9451799 1.9712497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 518.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 298.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 207.712 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.23810 0.42857 0.90476 289 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251774 -3.4241113 -3.4199138 -3.4188649 -3.4180022 -3.4177662 -2.4776093 -2.0549552 -2.0548088 -2.0547277 -2.0545187 -2.0544103 -2.0535583 -2.0530277 -2.0530064 -2.0523826 -2.0523322 -1.0892384 -1.0850146 -1.0797226 -0.3073634 -0.2507006 0.1308536 0.1723298 0.2251234 0.2667881 0.2956067 0.3261152 0.3464658 0.3646088 0.3813613 0.4111429 0.4191605 0.4354915 0.4798613 0.5451596 0.5523590 0.6137765 0.7628130 0.8051787 0.8218574 0.8664389 0.8892502 0.9057261 1.0327523 1.0771388 1.0999994 1.1587499 1.1809700 1.2550922 1.2730269 1.3608910 1.3994370 1.4612437 1.5215145 1.6432897 1.6584660 1.7517466 1.7748031 1.7894905 1.8310585 1.8726458 1.9781714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1291.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 224.031 Mflops Seclr4(Backtransform (CPU)) : 0.020 308.602 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 1.28571 0.47619 0.90476 290 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252705 -3.4249653 -3.4190892 -3.4187903 -3.4179154 -3.4178475 -2.4775283 -2.0549791 -2.0548247 -2.0547454 -2.0545023 -2.0544044 -2.0535614 -2.0529873 -2.0529824 -2.0523908 -2.0523518 -1.0892992 -1.0859925 -1.0795379 -0.2953066 -0.2499093 0.1307572 0.1584333 0.2360485 0.2686196 0.2931325 0.3373403 0.3445770 0.3544760 0.3709636 0.4089596 0.4235891 0.4388068 0.4687942 0.5305986 0.5441980 0.5830658 0.7648705 0.7901522 0.8468033 0.8713812 0.8902480 0.9180510 1.0142615 1.0597961 1.0631045 1.1669450 1.2009264 1.2762222 1.3214434 1.3990232 1.4371329 1.5386426 1.5593541 1.6709051 1.6903662 1.6946237 1.7321998 1.7714372 1.8206559 1.8691898 1.9605238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 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)) : 0.030 2686.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1099.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 242.410 Mflops Seclr4(Backtransform (CPU)) : 0.190 32.685 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.33333 0.52381 0.90476 291 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255829 -3.4253376 -3.4187368 -3.4184956 -3.4179056 -3.4178529 -2.4774703 -2.0549696 -2.0548257 -2.0547430 -2.0544971 -2.0544078 -2.0535455 -2.0529837 -2.0529683 -2.0524220 -2.0523522 -1.0890568 -1.0869512 -1.0794090 -0.2869307 -0.2492124 0.1346644 0.1489732 0.2394236 0.2721076 0.2902409 0.3408019 0.3430992 0.3516600 0.3615740 0.4128599 0.4305047 0.4432145 0.4602036 0.5055097 0.5359340 0.5663567 0.7698765 0.7927234 0.8719861 0.8820687 0.8958186 0.9232627 0.9799267 1.0141837 1.0354930 1.1752348 1.2308104 1.3029404 1.3867796 1.4184549 1.4741466 1.5800043 1.6249273 1.6462703 1.6825959 1.6915223 1.7243743 1.7516988 1.8280226 1.8841870 1.9557075 1.9833160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1066.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 126.288 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.399 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.9 K= 1.38095 0.57143 0.90476 292 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259066 -3.4253729 -3.4187083 -3.4181885 -3.4179366 -3.4178199 -2.4774400 -2.0549788 -2.0548316 -2.0547384 -2.0544958 -2.0544073 -2.0535463 -2.0529918 -2.0529681 -2.0524511 -2.0523785 -1.0885531 -1.0878202 -1.0793432 -0.2827054 -0.2487827 0.1388138 0.1442071 0.2381163 0.2754481 0.2884713 0.3384280 0.3409072 0.3548826 0.3558869 0.4197193 0.4373655 0.4471301 0.4592348 0.4780608 0.5302971 0.5603649 0.7708010 0.8077027 0.8732227 0.9027789 0.9142960 0.9316391 0.9424870 0.9692138 1.0226260 1.1802502 1.2443244 1.3418514 1.3984656 1.4524397 1.5001273 1.5885210 1.6206505 1.6444031 1.6558350 1.6917056 1.7723139 1.7925784 1.8109559 1.9008122 1.9373844 1.9621358 1.9673757 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) : 0.4 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) : 0.5 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 3009.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 492.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 103.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 4.1 K= 1.00000 0.14286 0.95238 293 MATRIX SIZE 647 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4249004 -3.4248744 -3.4190537 -3.4190280 -3.4185528 -3.4172585 -2.4781343 -2.0547611 -2.0547536 -2.0546269 -2.0546184 -2.0545189 -2.0537371 -2.0533539 -2.0531904 -2.0523614 -2.0523201 -1.0840265 -1.0823727 -1.0810658 -0.3855501 -0.2528909 0.1117814 0.2321941 0.2445524 0.2522095 0.3088451 0.3161055 0.3353452 0.4104461 0.4157853 0.4547746 0.4604119 0.4621545 0.5338007 0.5581479 0.6476429 0.6807913 0.7488851 0.7871852 0.8391289 0.8643355 0.8736278 0.8866321 0.9269313 0.9878550 1.1037315 1.1408911 1.1578009 1.1683539 1.2054607 1.2579454 1.4578341 1.4596896 1.5135155 1.5141116 1.5527834 1.6585084 1.6699538 1.6933859 1.7210353 1.8050136 1.8934950 1.9145537 1.9533815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 646 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 646 128 allocate hpanel 0.6 MB dimensions 646 128 allocate spanelus 0.6 MB dimensions 646 128 allocate slen 0.6 MB dimensions 646 128 allocate x2 0.6 MB dimensions 646 128 allocate legendre 8.2 MB dimensions 646 13 128 allocate al,bl (row) 0.2 MB dimensions 646 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 646 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 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 2995.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1418.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 552.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.069 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.19048 0.95238 294 MATRIX SIZE 646 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249562 -3.4242837 -3.4196485 -3.4189867 -3.4184900 -3.4173160 -2.4780687 -2.0547865 -2.0547502 -2.0546507 -2.0546151 -2.0545172 -2.0537127 -2.0532893 -2.0531784 -2.0523724 -2.0523035 -1.0850299 -1.0824386 -1.0808868 -0.3766700 -0.2523408 0.1217522 0.2180433 0.2481806 0.2539720 0.2970127 0.3151412 0.3320341 0.4099421 0.4145865 0.4481170 0.4481744 0.4531514 0.5365836 0.5442594 0.6228900 0.7089728 0.7348448 0.8057136 0.8378712 0.8684558 0.8841673 0.8999353 0.9493214 1.0408816 1.0877426 1.1049986 1.1294728 1.1679713 1.1860701 1.2660489 1.4275633 1.4992910 1.5039900 1.5252210 1.6112200 1.6322828 1.7038693 1.7161438 1.7468837 1.7575594 1.9378890 1.9566265 1.9734237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 641 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 641 128 allocate hpanel 0.6 MB dimensions 641 128 allocate spanelus 0.6 MB dimensions 641 128 allocate slen 0.6 MB dimensions 641 128 allocate x2 0.6 MB dimensions 641 128 allocate legendre 8.1 MB dimensions 641 13 128 allocate al,bl (row) 0.2 MB dimensions 641 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 641 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 2194.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1053.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 161.828 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 1.09524 0.23810 0.95238 295 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250490 -3.4234475 -3.4204915 -3.4189136 -3.4184025 -3.4173943 -2.4779780 -2.0548173 -2.0547494 -2.0546562 -2.0546092 -2.0544866 -2.0536689 -2.0532556 -2.0531481 -2.0523641 -2.0522961 -1.0860999 -1.0828027 -1.0806436 -0.3641684 -0.2514737 0.1340976 0.2024558 0.2475527 0.2568917 0.2788258 0.3227640 0.3287076 0.4075224 0.4109802 0.4371716 0.4397310 0.4429529 0.5200700 0.5498423 0.5954896 0.7183727 0.7409818 0.8160099 0.8312032 0.8680880 0.8842746 0.9345840 0.9757543 1.0379412 1.0882956 1.0974128 1.1360439 1.1753922 1.1856777 1.2727611 1.3903169 1.4621203 1.5239557 1.5640359 1.6182881 1.6703239 1.6937398 1.7364183 1.7736204 1.8027701 1.9753556 1.9941682 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) : 0.4 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1134.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 239.924 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.106 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.28571 0.95238 296 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251603 -3.4224569 -3.4215005 -3.4188258 -3.4182984 -3.4174901 -2.4778706 -2.0548886 -2.0547609 -2.0546713 -2.0545795 -2.0544565 -2.0536563 -2.0532092 -2.0530824 -2.0523496 -2.0523267 -1.0871225 -1.0834155 -1.0803648 -0.3490343 -0.2502850 0.1429034 0.1934819 0.2298894 0.2602373 0.2786825 0.3248130 0.3307589 0.4001519 0.4036755 0.4292532 0.4312145 0.4347927 0.5076367 0.5506661 0.5736587 0.6997972 0.7605226 0.8163861 0.8295302 0.8686706 0.8848844 0.9178432 1.0059570 1.0398133 1.0948799 1.1192599 1.1880035 1.1947937 1.2021612 1.2677316 1.3559993 1.4114624 1.5161286 1.6211104 1.6302489 1.6401936 1.7697318 1.7799903 1.8213326 1.8542113 1.9692348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1409.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 363.636 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.33333 0.95238 297 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252794 -3.4225839 -3.4213976 -3.4187336 -3.4181873 -3.4175910 -2.4777563 -2.0549029 -2.0547635 -2.0547030 -2.0545495 -2.0544393 -2.0535963 -2.0531361 -2.0530529 -2.0523828 -2.0523309 -1.0879909 -1.0842103 -1.0800763 -0.3325719 -0.2488238 0.1407748 0.1988711 0.2063070 0.2633954 0.2880122 0.3213700 0.3378391 0.3870437 0.3952253 0.4194558 0.4242390 0.4336908 0.4962524 0.5483190 0.5594937 0.6714845 0.7674026 0.8078375 0.8442677 0.8560281 0.8807276 0.8887055 1.0397840 1.0813126 1.0954689 1.1448913 1.2033409 1.2243568 1.2467545 1.2731166 1.3367424 1.3755499 1.5120369 1.6206067 1.6423108 1.7074088 1.7983387 1.8544090 1.8800976 1.8897846 1.9264820 1.9456810 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) : 0.0 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)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 584.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 290.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.38095 0.95238 298 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253973 -3.4236463 -3.4203663 -3.4186426 -3.4180790 -3.4176922 -2.4776453 -2.0549319 -2.0547892 -2.0547577 -2.0545281 -2.0544293 -2.0535825 -2.0530945 -2.0530599 -2.0523980 -2.0523457 -1.0886285 -1.0851135 -1.0798071 -0.3163284 -0.2472073 0.1338325 0.1823354 0.2154318 0.2658789 0.2959963 0.3224649 0.3424082 0.3734202 0.3850479 0.4105543 0.4204202 0.4352675 0.4837274 0.5440519 0.5516975 0.6332126 0.7682633 0.8120846 0.8149722 0.8609096 0.8791996 0.8957435 1.0600783 1.0845507 1.1183854 1.1636844 1.1936875 1.2350129 1.2607786 1.3314289 1.3534998 1.3960579 1.5195178 1.6339930 1.6698017 1.7619087 1.8188185 1.8354602 1.8525697 1.8787038 1.9665223 1.9820413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.170 210.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 319.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.178 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.2, HORB = 0.0, DIAG = 2.2 K= 1.28571 0.42857 0.95238 299 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255008 -3.4245924 -3.4194518 -3.4185612 -3.4179828 -3.4177814 -2.4775471 -2.0549646 -2.0548124 -2.0547654 -2.0545022 -2.0544095 -2.0535390 -2.0529985 -2.0529884 -2.0523830 -2.0523331 -1.0889881 -1.0860495 -1.0795768 -0.3019153 -0.2456106 0.1296129 0.1637556 0.2306579 0.2676745 0.2964322 0.3326394 0.3433186 0.3615670 0.3739757 0.4051333 0.4208224 0.4375994 0.4710488 0.5368366 0.5455412 0.5931668 0.7690595 0.7885770 0.8344254 0.8693174 0.8787717 0.9088555 1.0485087 1.0707577 1.0873174 1.1758078 1.2096819 1.2447031 1.3075715 1.3757713 1.3989188 1.4757072 1.5336971 1.6659359 1.7034571 1.7585981 1.7679027 1.8002269 1.8356887 1.8716737 1.9470376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1291.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 511.072 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.33333 0.47619 0.95238 300 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255823 -3.4253377 -3.4187359 -3.4184979 -3.4179070 -3.4178517 -2.4774703 -2.0549706 -2.0548191 -2.0547671 -2.0544851 -2.0544167 -2.0535656 -2.0529781 -2.0529691 -2.0524277 -2.0524179 -1.0890590 -1.0869510 -1.0794020 -0.2907375 -0.2442442 0.1297453 0.1500536 0.2409443 0.2697523 0.2933487 0.3412533 0.3452438 0.3526847 0.3632109 0.4063521 0.4251265 0.4403752 0.4597443 0.5197426 0.5382533 0.5643145 0.7711957 0.7860405 0.8639334 0.8703817 0.8876365 0.9186023 1.0142895 1.0347434 1.0428679 1.1849410 1.2209988 1.2881523 1.3723478 1.4249500 1.4432583 1.5527917 1.5679054 1.6923953 1.7073073 1.7109174 1.7349207 1.7721547 1.8183814 1.8841396 1.9416657 1.9990205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1651.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 308.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.38095 0.52381 0.95238 301 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258147 -3.4256346 -3.4184572 -3.4182806 -3.4178971 -3.4178591 -2.4774216 -2.0549843 -2.0548375 -2.0547744 -2.0544983 -2.0544140 -2.0535642 -2.0529586 -2.0529577 -2.0524372 -2.0524294 -1.0888550 -1.0877543 -1.0792939 -0.2837397 -0.2433147 0.1323799 0.1417127 0.2444475 0.2727642 0.2906339 0.3387004 0.3464942 0.3536577 0.3549877 0.4159026 0.4319956 0.4450123 0.4501118 0.4900372 0.5317768 0.5535906 0.7697264 0.8039169 0.8686424 0.8982910 0.9027607 0.9230464 0.9652742 0.9896860 1.0208998 1.1912529 1.2240975 1.3432413 1.4334539 1.4474121 1.4895683 1.5826943 1.6352146 1.6516321 1.6634781 1.6860538 1.7578804 1.7765714 1.8138118 1.9150425 1.9449286 1.9524741 1.9957688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1651.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 917.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 187.631 Mflops Seclr4(Backtransform (CPU)) : 0.030 216.911 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.42857 0.57143 0.95238 302 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259781 -3.4256530 -3.4184429 -3.4181259 -3.4179128 -3.4178413 -2.4774049 -2.0549868 -2.0548400 -2.0547684 -2.0544790 -2.0543937 -2.0535562 -2.0529804 -2.0529390 -2.0524581 -2.0524440 -1.0884382 -1.0883743 -1.0792569 -0.2813695 -0.2429828 0.1339277 0.1389162 0.2446735 0.2743408 0.2896102 0.3376649 0.3446739 0.3515839 0.3559599 0.4229971 0.4395978 0.4409669 0.4572931 0.4654513 0.5292344 0.5512585 0.7690364 0.8171269 0.8680168 0.9049974 0.9295506 0.9333933 0.9409729 0.9493660 1.0131492 1.1934815 1.2250903 1.3808317 1.4171582 1.4982156 1.5054183 1.6068808 1.6085094 1.6365563 1.6394805 1.7076356 1.7728221 1.7816542 1.8106137 1.9383625 1.9483802 1.9625995 1.9661153 1.9696951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 396.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 91.830 Mflops Seclr4(Backtransform (CPU)) : 0.190 35.361 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 4.7 K= 1.00000 0.09524 1.00000 303 MATRIX SIZE 643 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4250676 -3.4250574 -3.4188660 -3.4188536 -3.4185935 -3.4172213 -2.4781782 -2.0547563 -2.0547342 -2.0546226 -2.0546154 -2.0545182 -2.0537084 -2.0533216 -2.0531948 -2.0523545 -2.0522415 -1.0832163 -1.0824515 -1.0811857 -0.3914521 -0.2530522 0.1047263 0.2412820 0.2423976 0.2514859 0.3043748 0.3295695 0.3386414 0.4102363 0.4164183 0.4592261 0.4704876 0.4710733 0.5227154 0.5825879 0.6568796 0.6706401 0.7587335 0.7611590 0.8439297 0.8532311 0.8647590 0.8875761 0.9117472 0.9447324 1.1110613 1.1730005 1.1749056 1.1830990 1.2292381 1.2548202 1.4596176 1.4606507 1.4932667 1.4989952 1.5198238 1.6185554 1.6622360 1.6828702 1.7469091 1.8502550 1.8605367 1.9058898 1.9347953 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) : 0.2 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)) : 0.260 1022.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 485.567 Mflops Seclr4(Backtransform (CPU)) : 0.040 167.964 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.14286 1.00000 304 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251148 -3.4245968 -3.4193283 -3.4188191 -3.4185449 -3.4172653 -2.4781247 -2.0547606 -2.0547439 -2.0546307 -2.0546134 -2.0545151 -2.0537157 -2.0532988 -2.0531834 -2.0523606 -2.0522921 -1.0840071 -1.0825429 -1.0810388 -0.3845402 -0.2524261 0.1127838 0.2303544 0.2453756 0.2528737 0.3092998 0.3120631 0.3364161 0.4104135 0.4157034 0.4541033 0.4571522 0.4627901 0.5326346 0.5576174 0.6280682 0.7009396 0.7483175 0.7842037 0.8421582 0.8611102 0.8834173 0.8851150 0.9349204 0.9893693 1.1061146 1.1300446 1.1409178 1.1827612 1.2063168 1.2538225 1.4445157 1.4904891 1.4910194 1.5106287 1.5772852 1.6682263 1.6687249 1.6907570 1.7176976 1.7833568 1.9086751 1.9339006 1.9469026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.640 413.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 147.620 Mflops Seclr4(Backtransform (CPU)) : 0.350 19.136 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.4 K= 1.09524 0.19048 1.00000 305 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251963 -3.4238698 -3.4200613 -3.4187563 -3.4184682 -3.4173345 -2.4780409 -2.0547814 -2.0547357 -2.0546532 -2.0545976 -2.0544891 -2.0536856 -2.0532763 -2.0531917 -2.0523779 -2.0522721 -1.0849664 -1.0829276 -1.0808125 -0.3735576 -0.2513511 0.1248673 0.2140481 0.2511030 0.2554651 0.2872645 0.3160442 0.3337400 0.4095388 0.4137012 0.4441285 0.4465557 0.4513242 0.5361673 0.5393842 0.5983919 0.7325951 0.7347170 0.7980901 0.8396348 0.8649735 0.8825264 0.9227544 0.9668891 1.0435091 1.0640095 1.1066141 1.1226099 1.1885388 1.1927917 1.2510109 1.4188232 1.4649890 1.5159677 1.5511326 1.6425443 1.6632172 1.6979003 1.7033445 1.7285014 1.7502446 1.9609041 1.9780363 1.9987563 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8738.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 349.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 183.961 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.560 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.7 K= 1.14286 0.23810 1.00000 306 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253007 -3.4229455 -3.4209999 -3.4186759 -3.4183719 -3.4174219 -2.4779348 -2.0548443 -2.0547479 -2.0546683 -2.0545675 -2.0544767 -2.0536819 -2.0532380 -2.0531428 -2.0523496 -2.0523067 -1.0859860 -1.0835541 -1.0805331 -0.3593168 -0.2498163 0.1377740 0.1990655 0.2470898 0.2586978 0.2714817 0.3236795 0.3299585 0.4061795 0.4075431 0.4344315 0.4379618 0.4393149 0.5189942 0.5423665 0.5748870 0.7153286 0.7596427 0.8100016 0.8268573 0.8691762 0.8807097 0.9352589 1.0018764 1.0361727 1.0942301 1.1085691 1.1473634 1.1916511 1.1997593 1.2402638 1.3838542 1.4216083 1.5201670 1.6214805 1.6393466 1.6501378 1.7233999 1.7513095 1.7715156 1.8008355 1.9785198 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) : 0.5 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) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 63 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)) : 0.730 474.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.094 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 1.19048 0.28571 1.00000 307 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254183 -3.4220581 -3.4219103 -3.4185849 -3.4182629 -3.4175206 -2.4778159 -2.0549028 -2.0547642 -2.0546888 -2.0545711 -2.0544609 -2.0536337 -2.0531899 -2.0530799 -2.0523677 -2.0523304 -1.0869564 -1.0843527 -1.0802285 -0.3429584 -0.2478612 0.1436481 0.1947833 0.2216198 0.2620665 0.2795478 0.3254413 0.3312497 0.3960424 0.3994225 0.4234777 0.4298784 0.4345638 0.5043190 0.5426570 0.5593826 0.6911324 0.7701833 0.8120439 0.8274583 0.8687708 0.8774188 0.8932984 1.0402301 1.0788492 1.1110779 1.1336579 1.1979094 1.2080170 1.2236802 1.2271037 1.3394582 1.3760050 1.5269172 1.6162480 1.6533330 1.7018609 1.7487555 1.8342062 1.8405455 1.8511511 1.9407677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1429.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 385.407 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.9, HORB = 0.0, DIAG = 1.1 K= 1.23810 0.33333 1.00000 308 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255387 -3.4231440 -3.4208543 -3.4184928 -3.4181516 -3.4176230 -2.4776950 -2.0549427 -2.0547739 -2.0547020 -2.0545389 -2.0544301 -2.0536252 -2.0531273 -2.0530502 -2.0523839 -2.0523698 -1.0877808 -1.0852465 -1.0799289 -0.3259198 -0.2456091 0.1385237 0.1951557 0.2057421 0.2651103 0.2915117 0.3222089 0.3374514 0.3825908 0.3896854 0.4119813 0.4237555 0.4349862 0.4900268 0.5413314 0.5513526 0.6548242 0.7722697 0.8101537 0.8269781 0.8478520 0.8731534 0.8910318 1.0731383 1.1009523 1.1346130 1.1633558 1.1830365 1.2334505 1.2519493 1.2886800 1.3112476 1.3541244 1.5346123 1.6220643 1.6795913 1.7442430 1.8014886 1.8655169 1.8810413 1.9097324 1.9382859 1.9435977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 575.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 255.993 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.28571 0.38095 1.00000 309 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4256509 -3.4241606 -3.4198705 -3.4184060 -3.4180477 -3.4177174 -2.4775828 -2.0549508 -2.0547664 -2.0547122 -2.0544949 -2.0543971 -2.0535693 -2.0530597 -2.0529933 -2.0523849 -2.0523588 -1.0883924 -1.0861558 -1.0796589 -0.3098298 -0.2432717 0.1315976 0.1722867 0.2222029 0.2675021 0.2979870 0.3266129 0.3409047 0.3699909 0.3783232 0.4033463 0.4207934 0.4367042 0.4759986 0.5387171 0.5464965 0.6109968 0.7724427 0.7932816 0.8237174 0.8638042 0.8689959 0.9016699 1.0803062 1.0828072 1.1161978 1.1812825 1.2124377 1.2230490 1.2988056 1.3403729 1.3455643 1.4042959 1.5393021 1.6545189 1.7135803 1.7675436 1.8027468 1.8373598 1.8761718 1.8806137 1.9516744 1.9923727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1316.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 171.854 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 1.33333 0.42857 1.00000 310 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257454 -3.4250169 -3.4190473 -3.4183350 -3.4179612 -3.4177991 -2.4774889 -2.0549793 -2.0548264 -2.0547913 -2.0544872 -2.0544093 -2.0535586 -2.0529832 -2.0529761 -2.0524212 -2.0523917 -1.0887551 -1.0870115 -1.0794414 -0.2962937 -0.2411298 0.1281399 0.1543776 0.2369371 0.2693137 0.2962745 0.3396454 0.3410817 0.3596444 0.3667310 0.4004933 0.4215166 0.4387033 0.4631273 0.5323679 0.5405703 0.5694087 0.7712032 0.7831303 0.8489510 0.8654613 0.8798857 0.9120076 1.0517845 1.0551470 1.0603686 1.1924894 1.2073966 1.2805905 1.3562307 1.3967681 1.4014038 1.4937231 1.5439501 1.7006303 1.7377252 1.7490684 1.7634654 1.7931033 1.8327029 1.8892561 1.9328321 1.9818208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1297.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 469.508 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.38095 0.47619 1.00000 311 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258140 -3.4256348 -3.4184545 -3.4182823 -3.4178984 -3.4178575 -2.4774216 -2.0549757 -2.0548395 -2.0547984 -2.0544889 -2.0544128 -2.0535618 -2.0529629 -2.0529525 -2.0524276 -2.0524172 -1.0888571 -1.0877530 -1.0792886 -0.2866123 -0.2394858 0.1283116 0.1421372 0.2463642 0.2711670 0.2928792 0.3392996 0.3506350 0.3524752 0.3565502 0.4078979 0.4255619 0.4409685 0.4518566 0.5087692 0.5339337 0.5483624 0.7675530 0.7973392 0.8629657 0.8827087 0.8962781 0.9192324 0.9938107 1.0135037 1.0297428 1.2000396 1.2054704 1.3431785 1.4221486 1.4439988 1.4645944 1.5551069 1.5873780 1.6757483 1.6901931 1.7427356 1.7502333 1.7894333 1.8108323 1.8883595 1.9321542 1.9483442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 440.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 253.777 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.42857 0.52381 1.00000 312 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259596 -3.4258495 -3.4182548 -3.4181479 -3.4178884 -3.4178661 -2.4773865 -2.0550075 -2.0548522 -2.0547991 -2.0545046 -2.0544144 -2.0535552 -2.0529538 -2.0529233 -2.0524594 -2.0524498 -1.0887094 -1.0883319 -1.0792103 -0.2815971 -0.2385913 0.1297037 0.1359356 0.2499390 0.2729180 0.2907482 0.3378569 0.3485676 0.3501981 0.3551330 0.4228318 0.4317253 0.4424196 0.4461693 0.4762040 0.5296672 0.5442890 0.7660818 0.8183969 0.8616736 0.9097257 0.9225061 0.9226115 0.9477961 0.9679468 1.0113833 1.2039459 1.2057141 1.3940409 1.4526434 1.4794197 1.5270004 1.5785301 1.6265707 1.6372831 1.6639980 1.6881005 1.7611785 1.7685691 1.8242578 1.9227583 1.9410149 1.9479896 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) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 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)) : 0.010 8986.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1497.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 561.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.706 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.19048 0.19048 0.19048 313 MATRIX SIZE 646 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254615 -3.4229295 -3.4210151 -3.4185183 -3.4183892 -3.4174056 -2.4779420 -2.0548367 -2.0548025 -2.0546641 -2.0546044 -2.0545054 -2.0536641 -2.0532764 -2.0531521 -2.0523800 -2.0523464 -1.0849373 -1.0844658 -1.0805685 -0.3594041 -0.2523433 0.1400849 0.2009424 0.2543324 0.2610636 0.2639145 0.3209348 0.3303806 0.4050567 0.4085867 0.4373255 0.4401911 0.4401946 0.5277909 0.5377419 0.5707397 0.7034167 0.7822034 0.7828543 0.8260077 0.8725193 0.8778401 0.9281017 1.0196318 1.0455935 1.0686611 1.1238027 1.1424881 1.1777490 1.1997947 1.2794177 1.3780007 1.4076162 1.5283257 1.6223679 1.6534445 1.6638667 1.6906259 1.7213566 1.7899371 1.8319698 1.9248356 1.9598543 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) : 0.6 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) : 2.7 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)) : 0.470 562.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 301.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.8, HORB = 0.0, DIAG = 1.7 K= 0.23810 0.23810 0.19048 314 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255800 -3.4220741 -3.4218942 -3.4184284 -3.4182792 -3.4175049 -2.4778177 -2.0548987 -2.0548174 -2.0546642 -2.0545523 -2.0544396 -2.0536500 -2.0532189 -2.0531160 -2.0523878 -2.0523742 -1.0858964 -1.0853560 -1.0802461 -0.3428941 -0.2494289 0.1476236 0.1942355 0.2242718 0.2636309 0.2769110 0.3244762 0.3291407 0.3962110 0.3977690 0.4266641 0.4319605 0.4345733 0.5099907 0.5371975 0.5594282 0.6779396 0.7828074 0.8080394 0.8125550 0.8756078 0.8761532 0.8919047 1.0420941 1.0948113 1.1066999 1.1643083 1.1670012 1.1889231 1.2123869 1.2744696 1.3372786 1.3481818 1.5635877 1.6137251 1.6679145 1.7121538 1.7419955 1.7491497 1.8778289 1.8802512 1.8954216 1.9672420 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1415.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 566.311 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.081 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.28571 0.19048 315 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257008 -3.4231601 -3.4208387 -3.4183349 -3.4181673 -3.4176071 -2.4776911 -2.0549198 -2.0548097 -2.0546653 -2.0545541 -2.0544133 -2.0536150 -2.0531077 -2.0530229 -2.0523777 -2.0523570 -1.0867844 -1.0862655 -1.0799287 -0.3256608 -0.2461342 0.1427544 0.1957223 0.2039770 0.2669829 0.2902460 0.3209706 0.3352456 0.3849282 0.3852585 0.4141402 0.4253520 0.4350894 0.4925446 0.5373661 0.5533542 0.6418405 0.7836079 0.8062127 0.8282145 0.8368003 0.8749253 0.8928841 1.0639197 1.1044406 1.1490287 1.1688700 1.2051091 1.2261404 1.2657606 1.2970916 1.3000152 1.3068455 1.5926950 1.6118007 1.6970262 1.7299980 1.7975839 1.8084141 1.8546458 1.9193965 1.9598691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1087.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 378.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.33333 0.19048 316 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258136 -3.4241774 -3.4198560 -3.4182488 -3.4180631 -3.4177032 -2.4775736 -2.0549677 -2.0548305 -2.0546688 -2.0545385 -2.0544109 -2.0536090 -2.0530583 -2.0529754 -2.0523908 -2.0523514 -1.0875305 -1.0871151 -1.0796433 -0.3093902 -0.2426680 0.1345346 0.1712882 0.2207452 0.2698203 0.2970499 0.3253042 0.3391893 0.3728061 0.3742952 0.4039173 0.4213347 0.4366468 0.4767688 0.5371950 0.5483445 0.5988501 0.7825739 0.7985264 0.8210222 0.8426638 0.8776462 0.9031528 1.0664461 1.0808027 1.1137970 1.2121939 1.2190511 1.2825234 1.2828143 1.3097103 1.3349800 1.3707650 1.5815200 1.6712075 1.7258343 1.7477903 1.7622276 1.8376625 1.9136852 1.9188051 1.9733259 1.9760221 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) : 0.5 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)) : 0.080 1071.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1429.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 323.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.38095 0.38095 0.19048 317 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259096 -3.4250352 -3.4190332 -3.4181772 -3.4179764 -3.4177832 -2.4774755 -2.0550195 -2.0548816 -2.0547039 -2.0545164 -2.0544060 -2.0536059 -2.0530308 -2.0529828 -2.0524462 -2.0523615 -1.0880962 -1.0878295 -1.0794114 -0.2957824 -0.2393229 0.1291475 0.1521244 0.2367626 0.2718933 0.2950901 0.3379807 0.3405779 0.3628125 0.3641416 0.3998037 0.4204193 0.4383087 0.4627239 0.5368569 0.5411015 0.5549168 0.7753280 0.7942471 0.8426973 0.8504204 0.8868329 0.9126594 1.0339109 1.0496607 1.0667137 1.2123259 1.2260080 1.3218942 1.3489553 1.3556888 1.4047373 1.4603961 1.5782855 1.6973339 1.7390222 1.7568511 1.7749070 1.8060394 1.8605751 1.9122397 1.9363981 1.9648460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1349.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 341.011 Mflops Seclr4(Backtransform (CPU)) : 0.010 623.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.42857 0.42857 0.19048 318 MATRIX SIZE 624 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259777 -3.4256528 -3.4184403 -3.4181243 -3.4179134 -3.4178405 -2.4774049 -2.0549614 -2.0548893 -2.0547230 -2.0544915 -2.0543912 -2.0535425 -2.0529648 -2.0529187 -2.0524216 -2.0523961 -1.0884687 -1.0883434 -1.0792482 -0.2861827 -0.2365353 0.1272307 0.1389754 0.2485946 0.2731765 0.2916290 0.3389031 0.3491565 0.3553466 0.3557646 0.4075794 0.4225292 0.4396254 0.4506892 0.5118207 0.5350276 0.5365430 0.7719407 0.8066369 0.8530136 0.8730992 0.9017992 0.9208366 0.9827271 1.0192470 1.0206394 1.2104339 1.2304926 1.3664055 1.4047357 1.4216366 1.4800729 1.5548126 1.5804897 1.6512449 1.7166675 1.7618899 1.7789795 1.8097732 1.8221019 1.8733621 1.9096155 1.9507149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1456.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 508.047 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.47619 0.19048 319 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260136 -3.4259776 -3.4181336 -3.4180969 -3.4178815 -3.4178717 -2.4773681 -2.0549996 -2.0549158 -2.0547269 -2.0545233 -2.0543991 -2.0535476 -2.0529242 -2.0529058 -2.0524554 -2.0524244 -1.0886534 -1.0886122 -1.0791650 -0.2812954 -0.2349020 0.1271612 0.1322914 0.2546380 0.2737642 0.2895776 0.3381462 0.3487834 0.3521090 0.3536181 0.4259496 0.4263546 0.4403416 0.4419106 0.4777901 0.5304259 0.5363539 0.7712125 0.8265205 0.8535798 0.8966372 0.9155112 0.9339635 0.9447117 0.9760173 0.9976067 1.2107972 1.2328306 1.4000674 1.4294321 1.4883457 1.5431451 1.5859010 1.6362312 1.6373125 1.6515511 1.6936378 1.7419102 1.7936833 1.8494237 1.8880812 1.9339438 1.9604042 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) : 0.3 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)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1504.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 601.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.705 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.19048 320 MATRIX SIZE 647 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252051 -3.4252051 -3.4187128 -3.4187128 -3.4186270 -3.4171911 -2.4782157 -2.0547288 -2.0547288 -2.0546302 -2.0546302 -2.0545599 -2.0536686 -2.0532661 -2.0532390 -2.0524614 -2.0522026 -1.0825205 -1.0825205 -1.0813097 -0.3940814 -0.2579117 0.1041416 0.2377911 0.2511754 0.2511754 0.3006833 0.3406221 0.3406221 0.4118961 0.4155264 0.4628232 0.4820829 0.4820829 0.5102719 0.6192991 0.6678683 0.6678683 0.7106842 0.7552574 0.8422867 0.8447500 0.8808013 0.8883697 0.8883697 0.9107097 1.1063055 1.1599617 1.1599617 1.2312391 1.2895979 1.2895979 1.4103630 1.4744285 1.4874302 1.4874302 1.5365752 1.5584968 1.6199083 1.7247119 1.7871312 1.8331972 1.8331972 1.8739405 1.9852998 1.9852998 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) : 0.3 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)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1449.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 169.702 Mflops Seclr4(Backtransform (CPU)) : 0.530 12.327 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.8 K= 0.23810 0.19048 0.23810 321 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254791 -3.4224237 -3.4215311 -3.4185131 -3.4183308 -3.4174578 -2.4778796 -2.0548475 -2.0548081 -2.0546462 -2.0545601 -2.0544435 -2.0536455 -2.0532355 -2.0531280 -2.0523703 -2.0523381 -1.0858542 -1.0844922 -1.0804104 -0.3499169 -0.2528224 0.1474804 0.1946234 0.2378185 0.2623400 0.2717815 0.3241978 0.3272411 0.3986205 0.4045465 0.4343228 0.4354183 0.4359638 0.5195599 0.5382841 0.5699148 0.6834095 0.7789042 0.7991953 0.8188232 0.8694419 0.8853939 0.9134144 1.0219346 1.0541825 1.0972929 1.1336460 1.1619162 1.1793110 1.2170928 1.2914836 1.3529454 1.3779219 1.5390913 1.6309085 1.6550597 1.6744150 1.7116420 1.7421323 1.8332646 1.8745640 1.9114399 1.9440083 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) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 381.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 494.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.28571 0.23810 0.23810 322 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255998 -3.4226157 -3.4213668 -3.4184212 -3.4182189 -3.4175606 -2.4777542 -2.0549031 -2.0548291 -2.0546525 -2.0545500 -2.0544361 -2.0536373 -2.0531762 -2.0530687 -2.0523803 -2.0523715 -1.0867823 -1.0853893 -1.0800893 -0.3330191 -0.2496051 0.1479552 0.1957132 0.2098843 0.2657987 0.2846123 0.3206800 0.3331678 0.3874054 0.3927719 0.4227479 0.4279089 0.4346006 0.5021518 0.5380694 0.5601893 0.6534723 0.7825556 0.8081055 0.8178254 0.8641782 0.8771900 0.8903701 1.0409052 1.0955640 1.1204393 1.1696443 1.1918681 1.2047878 1.2532856 1.2892817 1.3164557 1.3302340 1.5673104 1.6286564 1.6727941 1.7154109 1.7707985 1.7816028 1.8474611 1.9136188 1.9202501 1.9937034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1152.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 223.961 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.28571 0.23810 323 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257180 -3.4236790 -3.4203364 -3.4183308 -3.4181097 -3.4176607 -2.4776322 -2.0549383 -2.0548374 -2.0546558 -2.0545522 -2.0544128 -2.0536123 -2.0530831 -2.0530011 -2.0523839 -2.0523674 -1.0875756 -1.0862901 -1.0797868 -0.3162749 -0.2460921 0.1397927 0.1817382 0.2126101 0.2689663 0.2947638 0.3206770 0.3383881 0.3756209 0.3807626 0.4114290 0.4226590 0.4358074 0.4856423 0.5375012 0.5539014 0.6150936 0.7860943 0.8053586 0.8238955 0.8342043 0.8809810 0.8983217 1.0509007 1.0916536 1.1319589 1.1829275 1.2322919 1.2436795 1.2878974 1.2954916 1.3176950 1.3467924 1.5817803 1.6490647 1.7066463 1.7366283 1.7713280 1.8175917 1.8773608 1.9212177 1.9718609 1.9925313 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 975.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 225.454 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.38095 0.33333 0.23810 324 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258236 -3.4246269 -3.4194233 -3.4182506 -3.4180133 -3.4177498 -2.4775245 -2.0549804 -2.0548744 -2.0546834 -2.0545336 -2.0544055 -2.0536058 -2.0530409 -2.0529895 -2.0523971 -2.0523586 -1.0881778 -1.0871202 -1.0795278 -0.3014398 -0.2424740 0.1325941 0.1606471 0.2291502 0.2714238 0.2954609 0.3311254 0.3406327 0.3652183 0.3699024 0.4034880 0.4205478 0.4375403 0.4705716 0.5361408 0.5468127 0.5740274 0.7841220 0.7963342 0.8276706 0.8443527 0.8863703 0.9087066 1.0351497 1.0666019 1.0911302 1.2077409 1.2454676 1.2781898 1.3134038 1.3378142 1.3745078 1.4264750 1.5834863 1.6989466 1.7107833 1.7444596 1.7642003 1.8231855 1.8656118 1.9268528 1.9732042 1.9929127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 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) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1256.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 286.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.42857 0.38095 0.23810 325 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259058 -3.4253735 -3.4187081 -3.4181879 -3.4179374 -3.4178192 -2.4774401 -2.0549956 -2.0548996 -2.0546917 -2.0545054 -2.0543977 -2.0535905 -2.0529879 -2.0529612 -2.0524357 -2.0524123 -1.0885598 -1.0878159 -1.0793304 -0.2900796 -0.2390783 0.1289802 0.1448588 0.2430536 0.2731371 0.2920677 0.3394753 0.3447270 0.3571248 0.3604306 0.4038254 0.4218452 0.4391986 0.4572738 0.5248433 0.5384299 0.5434425 0.7781338 0.8006982 0.8490117 0.8553685 0.8964547 0.9178034 0.9961928 1.0306923 1.0482929 1.2126353 1.2456942 1.3276496 1.3593502 1.4078615 1.4358811 1.5169895 1.5866194 1.6631818 1.7470896 1.7590873 1.7682954 1.7948009 1.8280004 1.9041380 1.9337370 1.9684580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 469.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 219.947 Mflops Seclr4(Backtransform (CPU)) : 0.020 312.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.47619 0.42857 0.23810 326 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259588 -3.4258499 -3.4182527 -3.4181464 -3.4178894 -3.4178640 -2.4773865 -2.0549850 -2.0549181 -2.0546840 -2.0545149 -2.0543939 -2.0535624 -2.0529466 -2.0529218 -2.0524444 -2.0524070 -1.0887110 -1.0883292 -1.0792072 -0.2831329 -0.2365163 0.1281654 0.1351561 0.2516164 0.2743325 0.2892692 0.3384124 0.3505154 0.3520408 0.3542007 0.4159809 0.4260222 0.4407487 0.4462218 0.4913599 0.5328029 0.5381436 0.7766179 0.8174429 0.8529005 0.8819233 0.9110198 0.9260036 0.9531059 0.9946966 1.0115769 1.2149998 1.2474356 1.3704751 1.4030063 1.4632613 1.5034503 1.5906915 1.6050301 1.6379307 1.6796457 1.7225508 1.7761706 1.7947201 1.8531093 1.8734103 1.9207260 1.9663813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1336.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 454.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 391.288 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.343 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.1, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.47619 0.23810 327 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260140 -3.4259768 -3.4181320 -3.4180977 -3.4178793 -3.4178726 -2.4773681 -2.0549894 -2.0549041 -2.0546709 -2.0545154 -2.0543813 -2.0535445 -2.0529178 -2.0529022 -2.0524533 -2.0524201 -1.0886401 -1.0886249 -1.0791653 -0.2808275 -0.2355420 0.1282336 0.1318833 0.2543181 0.2748617 0.2882697 0.3379597 0.3487119 0.3505287 0.3544337 0.4282076 0.4289215 0.4402711 0.4432722 0.4705386 0.5302802 0.5376235 0.7763395 0.8310907 0.8535453 0.8898825 0.9185294 0.9349762 0.9454945 0.9602920 0.9985185 1.2159905 1.2482459 1.3922030 1.4147529 1.4938535 1.5352435 1.6064016 1.6248590 1.6473658 1.6536723 1.7071214 1.7105233 1.8149888 1.8390716 1.9043837 1.9420131 1.9750919 1.9966644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 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 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1360.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 319.105 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.95238 0.23810 328 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251696 -3.4251656 -3.4187513 -3.4187476 -3.4186184 -3.4171958 -2.4782059 -2.0547224 -2.0547010 -2.0546211 -2.0546168 -2.0545270 -2.0536204 -2.0532965 -2.0531834 -2.0523653 -2.0522195 -1.0826982 -1.0825019 -1.0812929 -0.3917231 -0.2600838 0.1081586 0.2379486 0.2495772 0.2514090 0.3016236 0.3370047 0.3395407 0.4129647 0.4151155 0.4619425 0.4788586 0.4789832 0.5140239 0.6112800 0.6669217 0.6671535 0.7176358 0.7526497 0.8375479 0.8441695 0.8864937 0.8890892 0.8990031 0.9193488 1.1011221 1.1419813 1.1449519 1.2368951 1.2934244 1.2975714 1.3998789 1.4702793 1.4986644 1.4986895 1.5592506 1.5768040 1.6133364 1.7402765 1.7571743 1.8115745 1.8240264 1.9018532 1.9948942 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 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 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1038.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 270.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.28571 0.19048 0.28571 329 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254182 -3.4220581 -3.4219100 -3.4185853 -3.4182630 -3.4175210 -2.4778158 -2.0548724 -2.0548206 -2.0546330 -2.0545670 -2.0544435 -2.0536402 -2.0532036 -2.0530936 -2.0523648 -2.0523526 -1.0869543 -1.0843531 -1.0802491 -0.3392521 -0.2538840 0.1515145 0.1898368 0.2228065 0.2644702 0.2805830 0.3199758 0.3318408 0.3896366 0.4005303 0.4299339 0.4308824 0.4343455 0.5115186 0.5407227 0.5727919 0.6598294 0.7764085 0.8076861 0.8181516 0.8658095 0.8911681 0.9032306 1.0124695 1.0579647 1.1100568 1.1503235 1.1798943 1.1992003 1.2466167 1.3018787 1.3358462 1.3594350 1.5345373 1.6312564 1.6577005 1.6906134 1.7489826 1.7740452 1.8461958 1.8707706 1.9214045 1.9839343 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) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 606.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 285.535 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.081 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.23810 0.28571 330 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255387 -3.4231435 -3.4208541 -3.4184929 -3.4181510 -3.4176239 -2.4776949 -2.0549158 -2.0548574 -2.0546420 -2.0545583 -2.0544167 -2.0536211 -2.0531262 -2.0530294 -2.0523806 -2.0523615 -1.0877792 -1.0852460 -1.0799429 -0.3226377 -0.2506441 0.1453367 0.1872581 0.2099817 0.2678996 0.2915143 0.3176058 0.3381651 0.3776518 0.3884997 0.4199730 0.4237454 0.4348337 0.4956402 0.5394718 0.5625534 0.6273959 0.7815762 0.8077026 0.8250177 0.8501391 0.8809381 0.8996437 1.0250827 1.0942000 1.1182228 1.1671390 1.2021948 1.2405061 1.2703972 1.3061384 1.3318862 1.3480123 1.5530575 1.6548924 1.6646767 1.7300688 1.7751077 1.8113104 1.8398337 1.9081121 1.9379063 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) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1219.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 266.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.540 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.38095 0.28571 0.28571 331 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256512 -3.4241607 -3.4198711 -3.4184069 -3.4180474 -3.4177198 -2.4775827 -2.0549580 -2.0548867 -2.0546598 -2.0545638 -2.0544112 -2.0536110 -2.0530663 -2.0530117 -2.0523891 -2.0523727 -1.0883914 -1.0861564 -1.0796683 -0.3071793 -0.2471370 0.1371253 0.1689296 0.2222724 0.2706168 0.2950353 0.3243906 0.3416207 0.3665945 0.3770349 0.4103220 0.4208488 0.4365196 0.4800644 0.5369590 0.5541654 0.5908454 0.7879714 0.8046613 0.8202779 0.8389005 0.8908749 0.9049358 1.0215628 1.0865263 1.1106842 1.1798606 1.2334711 1.2581589 1.3015124 1.3139119 1.3723317 1.4071414 1.5705252 1.6735044 1.6998153 1.7238489 1.7692913 1.8255829 1.8555525 1.9004455 1.9947375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.4 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 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 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1375.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 191.995 Mflops Seclr4(Backtransform (CPU)) : 0.810 7.790 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 0.42857 0.33333 0.28571 332 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257453 -3.4250166 -3.4190474 -3.4183338 -3.4179600 -3.4177997 -2.4774889 -2.0549684 -2.0548980 -2.0546490 -2.0545255 -2.0543788 -2.0535887 -2.0529991 -2.0529775 -2.0524057 -2.0523741 -1.0887533 -1.0870121 -1.0794451 -0.2946008 -0.2435007 0.1321604 0.1520433 0.2366243 0.2725372 0.2922879 0.3373224 0.3419763 0.3578456 0.3667175 0.4053047 0.4219076 0.4384972 0.4658421 0.5290291 0.5445081 0.5592366 0.7869212 0.7972793 0.8347593 0.8492300 0.8967931 0.9144279 0.9964882 1.0517335 1.0759783 1.1999102 1.2596127 1.2814232 1.3277294 1.3742480 1.4209387 1.4918174 1.5825449 1.6726088 1.7205459 1.7349439 1.7663078 1.7906157 1.8332166 1.9266944 1.9770720 1.9972997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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)) : 0.040 2054.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1027.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 382.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.38095 0.28571 333 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258136 -3.4256355 -3.4184549 -3.4182815 -3.4178980 -3.4178576 -2.4774216 -2.0549944 -2.0549240 -2.0546647 -2.0545261 -2.0543932 -2.0535844 -2.0529662 -2.0529517 -2.0524226 -2.0524128 -1.0888559 -1.0877535 -1.0792894 -0.2860886 -0.2402016 0.1306431 0.1402198 0.2465975 0.2742838 0.2890741 0.3392875 0.3487034 0.3518591 0.3581519 0.4092174 0.4262069 0.4406269 0.4535701 0.5046839 0.5367768 0.5449615 0.7833936 0.8071966 0.8490028 0.8685763 0.9059956 0.9211599 0.9587988 1.0136189 1.0392161 1.2079377 1.2682247 1.3292750 1.3640497 1.4455043 1.4583637 1.5735559 1.5873602 1.6508760 1.7090704 1.7340125 1.7665734 1.7746230 1.8522806 1.8987123 1.9383446 1.9774050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1297.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 365.173 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 1.1 K= 0.52381 0.42857 0.28571 334 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259590 -3.4258499 -3.4182542 -3.4181470 -3.4178883 -3.4178652 -2.4773865 -2.0549829 -2.0549358 -2.0546756 -2.0545234 -2.0543967 -2.0535625 -2.0529493 -2.0529212 -2.0524558 -2.0524337 -1.0887092 -1.0883317 -1.0792094 -0.2819319 -0.2381457 0.1308163 0.1341695 0.2507906 0.2760516 0.2871112 0.3379929 0.3486754 0.3508962 0.3550224 0.4212656 0.4298251 0.4412312 0.4475181 0.4785808 0.5315715 0.5416977 0.7825620 0.8251055 0.8529674 0.8823542 0.9182743 0.9255821 0.9385264 0.9733042 1.0169052 1.2117344 1.2713085 1.3669272 1.3943276 1.4718711 1.4986954 1.5884901 1.6229279 1.6632357 1.6705050 1.6946283 1.7588869 1.8122445 1.8508793 1.8962259 1.9196662 1.9786739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1298.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 277.007 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.90476 0.28571 335 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250673 -3.4250552 -3.4188663 -3.4188533 -3.4185934 -3.4172186 -2.4781777 -2.0547452 -2.0547100 -2.0546129 -2.0545996 -2.0545267 -2.0536398 -2.0533177 -2.0531827 -2.0523497 -2.0522898 -1.0832162 -1.0824512 -1.0812267 -0.3868213 -0.2622376 0.1150314 0.2365434 0.2471221 0.2519967 0.3043569 0.3269353 0.3369554 0.4119970 0.4168387 0.4592764 0.4710607 0.4715447 0.5225156 0.5922221 0.6629832 0.6693503 0.7220106 0.7659952 0.8252282 0.8481140 0.8900600 0.8904459 0.9162953 0.9472635 1.0903544 1.1247726 1.1288936 1.2352102 1.2807367 1.2996259 1.3948983 1.4632235 1.5128873 1.5214407 1.5897045 1.6082760 1.6172541 1.7106723 1.7648289 1.7870190 1.8396535 1.9362221 1.9946316 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) : 0.6 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)) : 0.610 431.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 168.830 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 1.04762 0.95238 0.28571 336 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252216 -3.4250438 -3.4188744 -3.4186988 -3.4186104 -3.4172031 -2.4781962 -2.0547405 -2.0547238 -2.0546255 -2.0546057 -2.0545287 -2.0536214 -2.0533235 -2.0531930 -2.0523414 -2.0522653 -1.0827049 -1.0826558 -1.0812789 -0.3891338 -0.2626352 0.1125370 0.2375964 0.2483439 0.2520150 0.3024739 0.3326513 0.3389429 0.4143741 0.4145045 0.4610791 0.4742427 0.4785252 0.5163317 0.6082816 0.6482531 0.6864098 0.7127080 0.7544302 0.8325915 0.8464390 0.8876934 0.8914213 0.9110401 0.9259518 1.0942587 1.1200624 1.1390491 1.2426442 1.2876806 1.3174689 1.3894768 1.4694603 1.5038119 1.5147360 1.5742433 1.5972033 1.6062074 1.7281836 1.7579949 1.8091994 1.8116727 1.9124405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1674.931 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1141.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 313.071 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.104 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 0.33333 0.19048 0.33333 337 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252794 -3.4225837 -3.4213978 -3.4187332 -3.4181870 -3.4175918 -2.4777561 -2.0548891 -2.0548405 -2.0546196 -2.0545754 -2.0544188 -2.0536035 -2.0531418 -2.0530646 -2.0523692 -2.0523312 -1.0879887 -1.0842100 -1.0800975 -0.3280384 -0.2557440 0.1504865 0.1828447 0.2171767 0.2669825 0.2888385 0.3148778 0.3384316 0.3804797 0.3963452 0.4242744 0.4274823 0.4334607 0.5063073 0.5437142 0.5762910 0.6348133 0.7737290 0.8084327 0.8253865 0.8650356 0.8815522 0.9106067 1.0010064 1.0587692 1.1070179 1.1604868 1.1846198 1.2373777 1.2626105 1.3146051 1.3374997 1.3761933 1.5233341 1.6190775 1.6654231 1.7111462 1.7733489 1.8028697 1.8374291 1.8883853 1.9055753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1402.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 99.876 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.546 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.6 K= 0.38095 0.23810 0.33333 338 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253970 -3.4236462 -3.4203661 -3.4186419 -3.4180787 -3.4176926 -2.4776451 -2.0549355 -2.0548615 -2.0546464 -2.0545745 -2.0544114 -2.0535859 -2.0530935 -2.0530167 -2.0523763 -2.0523383 -1.0886264 -1.0851127 -1.0798201 -0.3125429 -0.2526756 0.1419825 0.1735083 0.2190698 0.2700930 0.2941150 0.3183754 0.3432234 0.3686568 0.3848207 0.4175242 0.4207911 0.4348619 0.4913248 0.5405505 0.5643565 0.6033116 0.7809652 0.8108109 0.8266449 0.8420880 0.8889394 0.9099933 1.0040975 1.0935440 1.1072096 1.1579694 1.2024017 1.2480041 1.2880904 1.3228410 1.3875867 1.3939485 1.5431312 1.6495942 1.6671297 1.7342819 1.7653216 1.8265405 1.8398068 1.8761095 1.9547957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1131.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 316.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 207.712 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.42857 0.28571 0.33333 339 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255012 -3.4245924 -3.4194519 -3.4185614 -3.4179817 -3.4177823 -2.4775470 -2.0549499 -2.0548971 -2.0546484 -2.0545638 -2.0543865 -2.0535696 -2.0530167 -2.0530000 -2.0523842 -2.0523584 -1.0889866 -1.0860498 -1.0795830 -0.2993251 -0.2491881 0.1360173 0.1585575 0.2309532 0.2721308 0.2921776 0.3303131 0.3441453 0.3588598 0.3740831 0.4100008 0.4214836 0.4370005 0.4764995 0.5332825 0.5529216 0.5744741 0.7890369 0.8036809 0.8234808 0.8437429 0.9013745 0.9134627 0.9902587 1.0739200 1.0979088 1.1744379 1.2251112 1.2603024 1.3316620 1.3381200 1.4248210 1.4707050 1.5682478 1.6659847 1.6858072 1.7139001 1.7666103 1.7846904 1.8333838 1.9231249 1.9891756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1659.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 296.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 283.599 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.47619 0.33333 0.33333 340 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255831 -3.4253378 -3.4187363 -3.4184971 -3.4179065 -3.4178527 -2.4774703 -2.0549664 -2.0549116 -2.0546550 -2.0545457 -2.0544023 -2.0535840 -2.0529745 -2.0529672 -2.0524376 -2.0523933 -1.0890583 -1.0869515 -1.0794039 -0.2898337 -0.2454589 0.1339860 0.1461674 0.2410647 0.2737968 0.2889838 0.3403740 0.3441610 0.3521103 0.3645331 0.4078318 0.4256958 0.4394532 0.4636220 0.5155937 0.5427162 0.5563359 0.7904501 0.7994974 0.8380901 0.8594215 0.9059831 0.9200739 0.9614553 1.0364626 1.0685301 1.1928617 1.2607349 1.2923203 1.3434462 1.3967927 1.4573829 1.5475284 1.5790479 1.6609630 1.7113357 1.7216235 1.7372372 1.7534506 1.8565351 1.9228133 1.9740993 1.9969910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 348.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 251.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.52381 0.38095 0.33333 341 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258145 -3.4256352 -3.4184572 -3.4182804 -3.4178980 -3.4178587 -2.4774216 -2.0549970 -2.0549366 -2.0546702 -2.0545378 -2.0544000 -2.0536037 -2.0529654 -2.0529568 -2.0524501 -2.0524248 -1.0888553 -1.0877547 -1.0792928 -0.2844721 -0.2423608 0.1344878 0.1383633 0.2456821 0.2764643 0.2864073 0.3388540 0.3464676 0.3521758 0.3575693 0.4138619 0.4294440 0.4412235 0.4550609 0.4933510 0.5348985 0.5485574 0.7885294 0.8132790 0.8477528 0.8753200 0.9137047 0.9215009 0.9369162 0.9980461 1.0419405 1.2013822 1.2883112 1.3297717 1.3665094 1.4475446 1.4629115 1.5601809 1.6139119 1.6724668 1.6929247 1.6997308 1.7669122 1.7825835 1.8697459 1.8952552 1.9259230 1.9876538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 469.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 293.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.42857 0.33333 342 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259776 -3.4256531 -3.4184430 -3.4181257 -3.4179129 -3.4178416 -2.4774049 -2.0549869 -2.0549262 -2.0546603 -2.0545208 -2.0544042 -2.0535835 -2.0529780 -2.0529378 -2.0524532 -2.0524442 -1.0884469 -1.0883657 -1.0792544 -0.2827906 -0.2411343 0.1352113 0.1355856 0.2465185 0.2783767 0.2850525 0.3378505 0.3454818 0.3528777 0.3559427 0.4228660 0.4272021 0.4396066 0.4552225 0.4816662 0.5315093 0.5466860 0.7880723 0.8265748 0.8492690 0.8728136 0.9178019 0.9189301 0.9540908 0.9612675 1.0329235 1.2041483 1.2951435 1.3515761 1.3822946 1.4527828 1.4674114 1.5602325 1.6279823 1.6540901 1.6949733 1.7177820 1.7774717 1.8143661 1.8498437 1.8925011 1.9031727 1.9818009 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) : 0.1 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 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 506.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.85714 0.33333 343 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4248999 -3.4248741 -3.4190537 -3.4190271 -3.4185526 -3.4172557 -2.4781337 -2.0547875 -2.0547312 -2.0546132 -2.0545834 -2.0545119 -2.0536468 -2.0533348 -2.0531785 -2.0523562 -2.0523243 -1.0840251 -1.0823718 -1.0811157 -0.3795543 -0.2642911 0.1241289 0.2287549 0.2488852 0.2530870 0.3087646 0.3116077 0.3329142 0.4089133 0.4201077 0.4548832 0.4619906 0.4627176 0.5328525 0.5720212 0.6578270 0.6742949 0.7172046 0.7900524 0.8137849 0.8520016 0.8854822 0.8908910 0.9369220 0.9889788 1.0797938 1.1157647 1.1169154 1.2250323 1.2574362 1.3045265 1.3908738 1.4599326 1.5165973 1.5484021 1.5893788 1.6348262 1.6638661 1.6822106 1.7682946 1.7965577 1.8702622 1.9650533 1.9962497 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1316.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.850 72.405 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 5.1 K= 1.04762 0.90476 0.33333 344 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252035 -3.4248518 -3.4190684 -3.4187229 -3.4185854 -3.4172256 -2.4781681 -2.0547525 -2.0547309 -2.0546173 -2.0545958 -2.0545260 -2.0536285 -2.0533425 -2.0531959 -2.0523706 -2.0522856 -1.0832004 -1.0826245 -1.0812137 -0.3840383 -0.2650426 0.1195699 0.2348360 0.2475962 0.2528467 0.3050252 0.3222514 0.3364589 0.4125703 0.4171094 0.4584952 0.4667510 0.4725425 0.5226421 0.5942229 0.6406049 0.6915856 0.7119406 0.7680946 0.8234858 0.8507625 0.8872847 0.8946366 0.9272333 0.9512480 1.0821718 1.1024738 1.1328491 1.2356422 1.2784783 1.3263036 1.3836476 1.4663993 1.5124421 1.5346163 1.5947157 1.6064298 1.6326049 1.6940416 1.7788782 1.7919222 1.8324863 1.9315019 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) : 0.5 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) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1268.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 198.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.38095 0.19048 0.38095 345 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250672 -3.4230964 -3.4208986 -3.4189528 -3.4181049 -3.4176705 -2.4777061 -2.0549186 -2.0548416 -2.0546408 -2.0545779 -2.0544114 -2.0535890 -2.0531181 -2.0530557 -2.0523703 -2.0523468 -1.0888574 -1.0840874 -1.0799701 -0.3171227 -0.2584876 0.1466313 0.1717630 0.2218295 0.2700633 0.2933307 0.3127976 0.3451752 0.3721408 0.3925891 0.4192272 0.4238708 0.4326380 0.5042631 0.5467516 0.5790838 0.6109062 0.7714844 0.8107287 0.8297013 0.8595205 0.8827328 0.9160908 0.9937022 1.0556739 1.1023766 1.1609823 1.1793038 1.2488320 1.2761874 1.3287048 1.3796532 1.4146358 1.5179318 1.6081831 1.6656554 1.7190838 1.7654263 1.8178525 1.8277372 1.8781479 1.9161472 1.9905900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2054.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1369.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 331.976 Mflops Seclr4(Backtransform (CPU)) : 0.090 69.890 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.42857 0.23810 0.38095 346 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251776 -3.4241104 -3.4199138 -3.4188643 -3.4180015 -3.4177668 -2.4776092 -2.0549390 -2.0548693 -2.0546376 -2.0545722 -2.0543912 -2.0535639 -2.0530473 -2.0529991 -2.0523652 -2.0523366 -1.0892369 -1.0850139 -1.0797318 -0.3038319 -0.2554837 0.1398037 0.1621800 0.2279938 0.2726397 0.2917211 0.3229232 0.3473895 0.3611408 0.3820305 0.4148843 0.4204201 0.4345209 0.4894038 0.5404657 0.5641756 0.5855369 0.7807630 0.8156925 0.8236013 0.8399261 0.8993867 0.9198937 0.9837652 1.0855824 1.1000912 1.1481536 1.2012609 1.2367924 1.3141349 1.3482098 1.4306739 1.4527905 1.5506042 1.6400822 1.6541808 1.7204637 1.7603487 1.7738710 1.8212762 1.9200348 1.9520258 1.9937352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1356.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 500.801 Mflops Seclr4(Backtransform (CPU)) : 0.020 307.617 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.28571 0.38095 347 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252710 -3.4249650 -3.4190889 -3.4187896 -3.4179147 -3.4178474 -2.4775283 -2.0549398 -2.0549012 -2.0546415 -2.0545510 -2.0543941 -2.0535576 -2.0529918 -2.0529788 -2.0523869 -2.0523381 -1.0892982 -1.0859925 -1.0795400 -0.2939734 -0.2516606 0.1373500 0.1514621 0.2362923 0.2739721 0.2886775 0.3347340 0.3456750 0.3533325 0.3722211 0.4102032 0.4241109 0.4371825 0.4756930 0.5261632 0.5510416 0.5683703 0.7889237 0.8040647 0.8277231 0.8491889 0.9086771 0.9250533 0.9618400 1.0599881 1.0923296 1.1700982 1.2193192 1.2616709 1.3484472 1.3652760 1.4591720 1.5200035 1.5744832 1.6527869 1.6796122 1.6998115 1.7311975 1.7455443 1.8523542 1.9329451 1.9713741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 510.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 217.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.52381 0.33333 0.38095 348 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255833 -3.4253382 -3.4187367 -3.4184967 -3.4179067 -3.4178531 -2.4774703 -2.0549800 -2.0549331 -2.0546539 -2.0545604 -2.0544047 -2.0535768 -2.0529823 -2.0529681 -2.0524348 -2.0523686 -1.0890575 -1.0869518 -1.0794072 -0.2881512 -0.2476599 0.1382600 0.1435110 0.2404786 0.2760869 0.2863641 0.3395800 0.3437124 0.3516102 0.3638720 0.4108823 0.4279038 0.4396635 0.4657852 0.5082629 0.5410276 0.5578059 0.7925810 0.8031947 0.8388921 0.8641316 0.9112762 0.9281864 0.9386577 1.0254957 1.0687291 1.1869308 1.2599280 1.3020071 1.3562659 1.4012466 1.4631685 1.5411850 1.5929654 1.6765652 1.6880249 1.7040300 1.7360887 1.7602876 1.8735103 1.9060701 1.9690874 1.9910632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1316.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 125.337 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.144 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 3.2 K= 0.57143 0.38095 0.38095 349 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259063 -3.4253733 -3.4187088 -3.4181878 -3.4179370 -3.4178201 -2.4774401 -2.0549889 -2.0549349 -2.0546553 -2.0545461 -2.0544101 -2.0535857 -2.0529907 -2.0529633 -2.0524494 -2.0524020 -1.0885554 -1.0878190 -1.0793389 -0.2856513 -0.2450409 0.1384297 0.1409861 0.2406812 0.2797473 0.2839177 0.3379017 0.3424575 0.3550635 0.3583028 0.4178368 0.4266923 0.4393771 0.4622512 0.4969664 0.5334523 0.5531442 0.7920880 0.8184147 0.8433590 0.8621345 0.9152398 0.9202057 0.9496795 0.9878434 1.0540756 1.1939871 1.3013103 1.3269350 1.3664137 1.4224476 1.4424735 1.5237741 1.6209617 1.6561695 1.7163308 1.7263252 1.7876153 1.7905169 1.8434660 1.8964440 1.9210552 1.9933024 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 304.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 392.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.462 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.80952 0.38095 350 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246699 -3.4246265 -3.4193092 -3.4192647 -3.4184966 -3.4173071 -2.4780776 -2.0548249 -2.0547419 -2.0546188 -2.0545788 -2.0545136 -2.0536432 -2.0533326 -2.0531677 -2.0523691 -2.0523359 -1.0850499 -1.0822698 -1.0809694 -0.3702037 -0.2662497 0.1345062 0.2162477 0.2529327 0.2548187 0.2941842 0.3147006 0.3275663 0.4045791 0.4230511 0.4488755 0.4531669 0.4547020 0.5436192 0.5552053 0.6533441 0.6745108 0.7160964 0.8025630 0.8137785 0.8550716 0.8714637 0.8870398 0.9610928 1.0348449 1.0781636 1.1140086 1.1165275 1.2103082 1.2297892 1.3170579 1.3819239 1.4586806 1.4922198 1.5679929 1.5930685 1.6689147 1.6778069 1.7013616 1.7757562 1.8278009 1.9072785 1.9860204 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 436.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 199.426 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 1.04762 0.85714 0.38095 351 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251135 -3.4245963 -3.4193281 -3.4188189 -3.4185445 -3.4172625 -2.4781240 -2.0547686 -2.0547250 -2.0546095 -2.0545826 -2.0545100 -2.0536196 -2.0533116 -2.0531660 -2.0523622 -2.0522910 -1.0840054 -1.0825422 -1.0811029 -0.3766226 -0.2672190 0.1285943 0.2268496 0.2502989 0.2540489 0.3069205 0.3092540 0.3322458 0.4090707 0.4204283 0.4542367 0.4584616 0.4644185 0.5312321 0.5757615 0.6404486 0.6850629 0.7144623 0.7882718 0.8142803 0.8546748 0.8806543 0.8963379 0.9434752 0.9916706 1.0735554 1.0949279 1.1286517 1.2166062 1.2719336 1.3277766 1.3784302 1.4622290 1.5102294 1.5570418 1.5886012 1.6389051 1.6620246 1.6911679 1.7659990 1.8175051 1.8666190 1.9536486 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 393.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.90476 0.38095 352 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252740 -3.4245788 -3.4193419 -3.4186591 -3.4185615 -3.4172474 -2.4781400 -2.0547568 -2.0547418 -2.0546073 -2.0545935 -2.0545184 -2.0536158 -2.0533274 -2.0531772 -2.0523441 -2.0522850 -1.0832258 -1.0830528 -1.0811497 -0.3788155 -0.2675584 0.1265439 0.2303124 0.2493009 0.2542435 0.3071366 0.3115875 0.3344090 0.4135233 0.4164557 0.4561481 0.4601640 0.4692184 0.5244750 0.5912563 0.6232491 0.6967837 0.7132864 0.7747247 0.8209941 0.8585860 0.8870078 0.8930438 0.9472599 0.9650103 1.0708121 1.0879965 1.1367156 1.2152423 1.2800522 1.3508131 1.3758225 1.4651348 1.5196904 1.5396772 1.5943875 1.6079234 1.6611702 1.6874217 1.7916485 1.8210617 1.8236426 1.9349972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 442.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 201.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.42857 0.19048 0.42857 353 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247838 -3.4235828 -3.4204231 -3.4192377 -3.4180178 -3.4177543 -2.4776700 -2.0549212 -2.0548374 -2.0546315 -2.0545723 -2.0544058 -2.0535658 -2.0530780 -2.0530446 -2.0523793 -2.0523377 -1.0894814 -1.0839984 -1.0798778 -0.3077424 -0.2617859 0.1428295 0.1619300 0.2290045 0.2739553 0.2911852 0.3158076 0.3510904 0.3651951 0.3897617 0.4158038 0.4204135 0.4316823 0.5045620 0.5500818 0.5796399 0.5918368 0.7705735 0.8134516 0.8320306 0.8496420 0.8929815 0.9194010 0.9873859 1.0537405 1.1001958 1.1455133 1.1807021 1.2387956 1.2946876 1.3532841 1.4134790 1.4591775 1.5380977 1.6064130 1.6505175 1.7091945 1.7432885 1.7740786 1.8099428 1.8967176 1.9423560 1.9687060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1349.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.550 91.257 Mflops Seclr4(Backtransform (CPU)) : 0.050 124.600 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 0.47619 0.23810 0.42857 354 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248857 -3.4245270 -3.4195062 -3.4191543 -3.4179224 -3.4178441 -2.4775904 -2.0549307 -2.0548772 -2.0546397 -2.0545863 -2.0543967 -2.0535462 -2.0530035 -2.0529885 -2.0523520 -2.0523191 -1.0895556 -1.0849620 -1.0796865 -0.2981081 -0.2581678 0.1398459 0.1548921 0.2335759 0.2756220 0.2877873 0.3267690 0.3501762 0.3558862 0.3804304 0.4134113 0.4214013 0.4340482 0.4896450 0.5389179 0.5616489 0.5777264 0.7803237 0.8197364 0.8209908 0.8402722 0.9067326 0.9301012 0.9664263 1.0799611 1.0923541 1.1434253 1.2030112 1.2274528 1.3289490 1.3707695 1.4478222 1.5039151 1.5745370 1.6305863 1.6454546 1.6916229 1.7314896 1.7350939 1.8362467 1.9196739 1.9616927 1.9827363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1375.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 252.085 Mflops Seclr4(Backtransform (CPU)) : 0.210 29.579 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.28571 0.42857 355 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252709 -3.4249661 -3.4190893 -3.4187897 -3.4179152 -3.4178481 -2.4775283 -2.0549584 -2.0549145 -2.0546319 -2.0545719 -2.0543978 -2.0535725 -2.0529980 -2.0529779 -2.0523904 -2.0523412 -1.0892980 -1.0859927 -1.0795431 -0.2925686 -0.2534582 0.1409458 0.1486904 0.2362545 0.2760765 0.2864924 0.3341293 0.3459806 0.3524158 0.3718143 0.4117077 0.4254635 0.4372000 0.4778772 0.5226466 0.5501836 0.5676375 0.7875870 0.8059631 0.8308384 0.8510241 0.9099308 0.9381950 0.9433725 1.0527103 1.0909316 1.1679055 1.2171943 1.2642718 1.3533526 1.3776661 1.4654187 1.5232428 1.5748229 1.6554657 1.6676286 1.7056039 1.7146831 1.7490126 1.8713499 1.9071681 1.9694691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 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) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 218.696 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.57143 0.33333 0.42857 356 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257461 -3.4250172 -3.4190473 -3.4183334 -3.4179602 -3.4178003 -2.4774888 -2.0549669 -2.0549317 -2.0546408 -2.0545546 -2.0543966 -2.0535762 -2.0530011 -2.0529817 -2.0523985 -2.0523513 -1.0887509 -1.0870131 -1.0794545 -0.2901688 -0.2494110 0.1414662 0.1473854 0.2350430 0.2783455 0.2854136 0.3349328 0.3424058 0.3550165 0.3647264 0.4145859 0.4260222 0.4386496 0.4712300 0.5138413 0.5394302 0.5607906 0.7922461 0.8083507 0.8389429 0.8523689 0.9113109 0.9224695 0.9543190 1.0204788 1.0763167 1.1827864 1.2598873 1.3072353 1.3630728 1.3790584 1.4439114 1.4965389 1.6087881 1.6456186 1.7024871 1.7373447 1.7643335 1.7718199 1.8475455 1.9117275 1.9655435 1.9743128 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) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 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)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 514.828 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.178 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 0.9 K= 0.61905 0.38095 0.42857 357 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259089 -3.4250353 -3.4190331 -3.4181784 -3.4179769 -3.4177832 -2.4774754 -2.0549973 -2.0549527 -2.0546566 -2.0545637 -2.0544280 -2.0536039 -2.0530357 -2.0529799 -2.0524502 -2.0523694 -1.0880783 -1.0878453 -1.0794251 -0.2895461 -0.2478395 0.1405879 0.1486644 0.2336821 0.2806437 0.2840428 0.3342047 0.3411818 0.3582439 0.3605104 0.4201118 0.4222310 0.4383491 0.4693159 0.5131810 0.5331429 0.5585223 0.7930342 0.8201983 0.8339059 0.8490731 0.9110568 0.9184992 0.9770422 0.9895482 1.0710481 1.1869787 1.3043408 1.3050956 1.3649825 1.3932697 1.4111760 1.4836408 1.6148016 1.6610342 1.7379215 1.7396663 1.7765696 1.7765839 1.8507360 1.9149543 1.9173441 1.9886738 1.9950130 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) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 686.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 205.852 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.553 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.76190 0.42857 358 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243823 -3.4243186 -3.4196247 -3.4195612 -3.4184270 -3.4173719 -2.4780145 -2.0548392 -2.0547511 -2.0546310 -2.0545643 -2.0544665 -2.0536441 -2.0533102 -2.0531429 -2.0524075 -2.0523236 -1.0861980 -1.0821547 -1.0808005 -0.3591604 -0.2682171 0.1447796 0.2008524 0.2550784 0.2573016 0.2810012 0.3210655 0.3221039 0.3997451 0.4239187 0.4414731 0.4430664 0.4501750 0.5441565 0.5535820 0.6513491 0.6635844 0.7248788 0.7951343 0.8250543 0.8570102 0.8584684 0.8770512 0.9871749 1.0566668 1.0963550 1.1228188 1.1356424 1.1992688 1.2017346 1.3357220 1.3670536 1.4525165 1.4550037 1.5710560 1.6078577 1.6926562 1.6975391 1.7280020 1.8178759 1.8360488 1.9417254 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1353.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 497.120 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.80952 0.42857 359 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249547 -3.4242826 -3.4196479 -3.4189864 -3.4184892 -3.4173132 -2.4780679 -2.0548033 -2.0547474 -2.0546050 -2.0545616 -2.0544714 -2.0536247 -2.0533085 -2.0531575 -2.0523627 -2.0523254 -1.0850265 -1.0824377 -1.0809565 -0.3671736 -0.2691737 0.1386231 0.2149260 0.2543666 0.2561507 0.2897337 0.3149777 0.3266869 0.4040931 0.4230098 0.4483944 0.4504935 0.4572704 0.5403579 0.5597980 0.6421772 0.6727872 0.7206180 0.8030284 0.8095269 0.8531562 0.8701643 0.8929296 0.9635122 1.0356670 1.0769493 1.0972248 1.1314281 1.1946368 1.2606138 1.3326862 1.3712397 1.4480659 1.4910178 1.5726188 1.5973615 1.6583535 1.6924767 1.7157502 1.7671747 1.8442257 1.9053273 1.9753877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.2 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1442.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 346.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.0, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.85714 0.42857 360 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252715 -3.4242490 -3.4196757 -3.4186707 -3.4185221 -3.4172831 -2.4780960 -2.0547890 -2.0547684 -2.0546014 -2.0545791 -2.0545050 -2.0536170 -2.0533167 -2.0531599 -2.0523554 -2.0523027 -1.0839547 -1.0830343 -1.0810402 -0.3713428 -0.2697067 0.1352965 0.2225263 0.2531000 0.2558287 0.2966454 0.3107915 0.3303230 0.4103055 0.4180093 0.4521701 0.4529581 0.4636466 0.5289060 0.5786509 0.6195725 0.6828574 0.7245073 0.7853965 0.8177558 0.8655594 0.8785016 0.8968968 0.9577034 0.9992582 1.0626880 1.0882281 1.1394654 1.1895598 1.2851054 1.3583120 1.3712179 1.4519602 1.5164539 1.5569936 1.5907532 1.6200749 1.6809740 1.7129542 1.7808149 1.8428689 1.8587533 1.9462949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1203.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 337.743 Mflops Seclr4(Backtransform (CPU)) : 0.360 17.195 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.47619 0.19048 0.47619 361 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244363 -3.4240323 -3.4199809 -3.4195830 -3.4179291 -3.4178403 -2.4776510 -2.0549207 -2.0548228 -2.0546379 -2.0545651 -2.0543995 -2.0535376 -2.0530552 -2.0530159 -2.0523777 -2.0523215 -1.0898072 -1.0839514 -1.0798290 -0.3018740 -0.2644028 0.1406350 0.1564422 0.2337136 0.2785263 0.2862050 0.3191693 0.3555696 0.3600520 0.3882108 0.4145859 0.4178776 0.4309447 0.5055675 0.5538287 0.5730896 0.5856600 0.7705708 0.8150046 0.8352583 0.8413389 0.8985085 0.9260960 0.9784035 1.0577682 1.0977490 1.1317116 1.1840723 1.2308721 1.3055801 1.3753982 1.4109509 1.5088483 1.5761358 1.6174115 1.6246544 1.6800325 1.7130766 1.7331969 1.8243345 1.8870331 1.9494868 1.9724568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.370 217.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1511.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 222.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 621.006 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 0.52381 0.23810 0.47619 362 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248858 -3.4245266 -3.4195066 -3.4191542 -3.4179222 -3.4178441 -2.4775903 -2.0549384 -2.0548796 -2.0546177 -2.0545889 -2.0543977 -2.0535406 -2.0530034 -2.0529873 -2.0523469 -2.0523177 -1.0895552 -1.0849620 -1.0796877 -0.2972850 -0.2591974 0.1417737 0.1531060 0.2338583 0.2771605 0.2863325 0.3264753 0.3504991 0.3551915 0.3803034 0.4137991 0.4220733 0.4340926 0.4910917 0.5380374 0.5614043 0.5762840 0.7791197 0.8177713 0.8242404 0.8418689 0.9068024 0.9330203 0.9625237 1.0766595 1.0902773 1.1438743 1.2076362 1.2218446 1.3303102 1.3782274 1.4497222 1.5106651 1.5716823 1.6295250 1.6429310 1.6921278 1.7192557 1.7399323 1.8516853 1.8982039 1.9593165 1.9884112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 821.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 254.772 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.178 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.28571 0.47619 363 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255011 -3.4245925 -3.4194518 -3.4185607 -3.4179819 -3.4177820 -2.4775469 -2.0549426 -2.0549023 -2.0546123 -2.0545794 -2.0544072 -2.0535700 -2.0530194 -2.0529931 -2.0523734 -2.0523488 -1.0889852 -1.0860497 -1.0795910 -0.2957803 -0.2538606 0.1435224 0.1534882 0.2308479 0.2764747 0.2875794 0.3288796 0.3448400 0.3560893 0.3728854 0.4146592 0.4244532 0.4370442 0.4816102 0.5273863 0.5515692 0.5688961 0.7852478 0.8089320 0.8332901 0.8453363 0.9055840 0.9258227 0.9638669 1.0526764 1.0941134 1.1691821 1.2184501 1.2673105 1.3428852 1.3691204 1.4483885 1.4766064 1.5839930 1.6356333 1.6676061 1.7336473 1.7583980 1.7662877 1.8485634 1.9218413 1.9379033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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)) : 0.030 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1395.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 193.634 Mflops Seclr4(Backtransform (CPU)) : 0.090 70.784 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 0.61905 0.33333 0.47619 364 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258234 -3.4246277 -3.4194230 -3.4182512 -3.4180136 -3.4177490 -2.4775243 -2.0549667 -2.0549235 -2.0546320 -2.0545684 -2.0543988 -2.0535941 -2.0530472 -2.0529990 -2.0523946 -2.0523610 -1.0881727 -1.0871229 -1.0795419 -0.2955161 -0.2506238 0.1432330 0.1570517 0.2268154 0.2778016 0.2875990 0.3284262 0.3417177 0.3596134 0.3668455 0.4183121 0.4228792 0.4376029 0.4771637 0.5292836 0.5396624 0.5645147 0.7896032 0.8136771 0.8336625 0.8409843 0.9065848 0.9147011 0.9862471 1.0205753 1.0887587 1.1817030 1.2605388 1.2983931 1.3458997 1.3623825 1.4054326 1.4495514 1.6154780 1.6518230 1.7181428 1.7466568 1.7501723 1.7742807 1.8626725 1.9211019 1.9516736 1.9746111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4430.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 501.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 160.391 Mflops Seclr4(Backtransform (CPU)) : 1.090 5.974 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.8 K= 1.00000 0.71429 0.47619 365 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240418 -3.4239576 -3.4199958 -3.4199110 -3.4183470 -3.4174486 -2.4779500 -2.0548752 -2.0547692 -2.0546525 -2.0545503 -2.0544741 -2.0536569 -2.0532893 -2.0531493 -2.0524160 -2.0523441 -1.0873678 -1.0820372 -1.0806256 -0.3469458 -0.2703897 0.1529438 0.1839408 0.2505038 0.2605819 0.2798838 0.3140010 0.3305368 0.3951939 0.4218527 0.4324545 0.4329729 0.4473264 0.5406504 0.5614831 0.6447901 0.6532504 0.7373975 0.7904616 0.8166053 0.8522089 0.8633917 0.8679078 1.0123683 1.0483446 1.1260230 1.1417118 1.1595665 1.1759436 1.2129277 1.3314389 1.3742991 1.4189948 1.4437053 1.5637268 1.6213207 1.7150492 1.7205725 1.7613342 1.8248682 1.8669421 1.9694865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 457.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 258.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 645.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.76190 0.47619 366 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247301 -3.4239188 -3.4200205 -3.4192204 -3.4184216 -3.4173774 -2.4780049 -2.0548231 -2.0547577 -2.0546231 -2.0545443 -2.0544452 -2.0536332 -2.0532896 -2.0531333 -2.0523808 -2.0523374 -1.0861712 -1.0823199 -1.0807878 -0.3560867 -0.2710225 0.1481872 0.2002442 0.2555428 0.2592160 0.2776488 0.3199719 0.3222365 0.3984891 0.4231077 0.4411864 0.4421333 0.4530269 0.5463454 0.5518790 0.6441670 0.6569579 0.7301512 0.7982608 0.8179922 0.8385494 0.8736449 0.8810828 0.9870930 1.0574336 1.0963089 1.1141142 1.1482591 1.1778060 1.2450318 1.3382051 1.3679166 1.4148747 1.4754417 1.5747854 1.6166455 1.6814369 1.7085665 1.7469318 1.7991762 1.8447569 1.9470792 1.9933451 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) : 0.5 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 721.372 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 258.402 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.80952 0.47619 367 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251961 -3.4238696 -3.4200625 -3.4187560 -3.4184699 -3.4173323 -2.4780402 -2.0548187 -2.0547759 -2.0546039 -2.0545715 -2.0544490 -2.0536286 -2.0532998 -2.0531342 -2.0523516 -2.0523144 -1.0849627 -1.0829265 -1.0808950 -0.3619088 -0.2715120 0.1448339 0.2118673 0.2563475 0.2590810 0.2804408 0.3159596 0.3247374 0.4039109 0.4195343 0.4460132 0.4469056 0.4589717 0.5345962 0.5641795 0.6226379 0.6661337 0.7330986 0.7957382 0.8135739 0.8527398 0.8795949 0.9029024 0.9651832 1.0400874 1.0689060 1.0952794 1.1462630 1.1680628 1.2880740 1.3461950 1.3767546 1.4220671 1.5074455 1.5749889 1.6008869 1.6407007 1.7113762 1.7335513 1.7710869 1.8660080 1.8911653 1.9527405 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) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1292.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 382.926 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.230 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.85714 0.47619 368 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253561 -3.4238522 -3.4200770 -3.4185965 -3.4184865 -3.4173166 -2.4780523 -2.0547932 -2.0547744 -2.0545904 -2.0545881 -2.0544593 -2.0536270 -2.0533121 -2.0531545 -2.0523521 -2.0523119 -1.0840031 -1.0836753 -1.0809322 -0.3639052 -0.2716973 0.1436404 0.2159411 0.2576216 0.2577641 0.2824656 0.3136401 0.3264941 0.4118734 0.4119453 0.4467469 0.4489232 0.4615642 0.5287543 0.5759961 0.6071014 0.6703465 0.7362034 0.7849784 0.8187886 0.8772348 0.8836029 0.8889123 0.9740442 1.0138957 1.0564774 1.0962893 1.1477634 1.1629503 1.2966459 1.3546888 1.3865092 1.4296710 1.5331939 1.5590559 1.5940027 1.6198602 1.6830866 1.7476263 1.7980919 1.8375232 1.8911935 1.9225286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1291.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 375.961 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.57143 0.23810 0.52381 369 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251778 -3.4241108 -3.4199138 -3.4188640 -3.4180007 -3.4177664 -2.4776091 -2.0549339 -2.0548740 -2.0546035 -2.0545895 -2.0544047 -2.0535375 -2.0530509 -2.0530014 -2.0523618 -2.0523365 -1.0892362 -1.0850141 -1.0797360 -0.3018399 -0.2580753 0.1439709 0.1584369 0.2288235 0.2751127 0.2895396 0.3220475 0.3478048 0.3595615 0.3816439 0.4159645 0.4223242 0.4346272 0.4928233 0.5390829 0.5665048 0.5780619 0.7774683 0.8166470 0.8247855 0.8451711 0.8996390 0.9256252 0.9752099 1.0755152 1.0946938 1.1504269 1.2128417 1.2210507 1.3179751 1.3665069 1.4381655 1.4635521 1.5573320 1.6319185 1.6394094 1.7222286 1.7539099 1.7710165 1.8354569 1.9057063 1.9348835 1.9923766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1250.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 483.183 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.61905 0.28571 0.52381 370 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256512 -3.4241607 -3.4198708 -3.4184066 -3.4180471 -3.4177187 -2.4775826 -2.0549365 -2.0549090 -2.0546029 -2.0545931 -2.0544100 -2.0535645 -2.0530606 -2.0530033 -2.0523803 -2.0523602 -1.0883890 -1.0861565 -1.0796799 -0.3026526 -0.2533880 0.1455115 0.1644835 0.2219147 0.2748983 0.2907543 0.3221554 0.3425763 0.3620217 0.3751465 0.4184032 0.4233172 0.4365513 0.4860151 0.5340356 0.5590434 0.5723880 0.7825937 0.8120713 0.8292210 0.8427117 0.8990172 0.9148907 0.9905033 1.0553092 1.1021113 1.1752545 1.2222808 1.2687343 1.3104246 1.3552017 1.4063036 1.4251066 1.5921149 1.6463441 1.6804705 1.7340967 1.7561374 1.7933202 1.8548265 1.9045967 1.9517372 1.9925972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1051.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 127.012 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.064 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.9 K= 0.66667 0.33333 0.52381 371 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258143 -3.4241779 -3.4198564 -3.4182495 -3.4180630 -3.4177020 -2.4775735 -2.0549335 -2.0549306 -2.0546232 -2.0545803 -2.0544102 -2.0535724 -2.0530684 -2.0530146 -2.0523943 -2.0523597 -1.0875184 -1.0871253 -1.0796613 -0.3030496 -0.2516941 0.1457604 0.1682779 0.2181038 0.2754614 0.2908041 0.3218498 0.3406444 0.3647985 0.3711112 0.4210752 0.4218403 0.4367316 0.4839299 0.5349987 0.5545794 0.5699559 0.7852108 0.8149339 0.8248553 0.8420996 0.9008064 0.9072150 1.0197871 1.0234107 1.1029828 1.1843587 1.2589976 1.2634534 1.3203478 1.3520311 1.3690640 1.4093117 1.6233957 1.6769339 1.6913827 1.7332139 1.7414683 1.7582230 1.8948688 1.9122484 1.9698817 1.9892973 1.9975659 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) : 0.2 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1274.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 249.843 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.66667 0.52381 372 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236540 -3.4235514 -3.4204086 -3.4203051 -3.4182554 -3.4175347 -2.4778897 -2.0548939 -2.0547683 -2.0546545 -2.0545267 -2.0544280 -2.0536338 -2.0532447 -2.0531148 -2.0523590 -2.0523190 -1.0884528 -1.0819267 -1.0804577 -0.3342525 -0.2729899 0.1553958 0.1692532 0.2453821 0.2646521 0.2860807 0.3064960 0.3401130 0.3915873 0.4177085 0.4213541 0.4239021 0.4441841 0.5454081 0.5666840 0.6216300 0.6591815 0.7449883 0.7905880 0.8087112 0.8345391 0.8694893 0.8738297 1.0224484 1.0476167 1.1345417 1.1474861 1.1733181 1.1760529 1.2524945 1.3116703 1.3839878 1.4228127 1.4265044 1.5578244 1.6280049 1.7157048 1.7480842 1.8008124 1.8299097 1.8936804 1.9381980 1.9749560 1.9961401 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 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)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1033.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 244.421 Mflops Seclr4(Backtransform (CPU)) : 0.140 46.374 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.71429 0.52381 373 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244437 -3.4235111 -3.4204370 -3.4195162 -3.4183415 -3.4174530 -2.4779404 -2.0548727 -2.0547663 -2.0546456 -2.0545409 -2.0544468 -2.0536383 -2.0532819 -2.0531223 -2.0523740 -2.0523280 -1.0873369 -1.0821998 -1.0806113 -0.3438878 -0.2729761 0.1549940 0.1843533 0.2497689 0.2621308 0.2789636 0.3127764 0.3305095 0.3931937 0.4201284 0.4328754 0.4331986 0.4504734 0.5446970 0.5574453 0.6344818 0.6507012 0.7393939 0.7949734 0.8107184 0.8377892 0.8629677 0.8820934 1.0112935 1.0509790 1.1238776 1.1321002 1.1650399 1.1889091 1.2363204 1.3248215 1.3773112 1.3904627 1.4596986 1.5706289 1.6327446 1.7080469 1.7154627 1.7822890 1.8182200 1.8624293 1.9787429 1.9919207 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) : 0.2 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 457.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 351.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 645.160 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.76190 0.52381 374 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250486 -3.4234484 -3.4204915 -3.4189135 -3.4184034 -3.4173939 -2.4779772 -2.0548369 -2.0547845 -2.0546191 -2.0545560 -2.0544448 -2.0536095 -2.0532809 -2.0531214 -2.0523619 -2.0523062 -1.0860954 -1.0828018 -1.0807263 -0.3509108 -0.2731069 0.1536158 0.1987516 0.2538052 0.2621930 0.2731824 0.3177678 0.3229124 0.3965182 0.4187074 0.4397968 0.4402048 0.4561222 0.5391684 0.5551893 0.6263424 0.6482541 0.7403369 0.8016173 0.8111507 0.8321847 0.8879891 0.8988755 0.9799730 1.0609160 1.0904175 1.1094154 1.1522512 1.1709465 1.2834392 1.3328095 1.3786591 1.3919441 1.4983583 1.5790070 1.6241865 1.6692919 1.7219428 1.7538154 1.7898810 1.8571923 1.9329708 1.9669286 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1435.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 289.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.80952 0.52381 375 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253662 -3.4234152 -3.4205204 -3.4185989 -3.4184357 -3.4173630 -2.4779966 -2.0548090 -2.0547939 -2.0545985 -2.0545714 -2.0544541 -2.0536215 -2.0533030 -2.0531390 -2.0523462 -2.0523181 -1.0848728 -1.0836808 -1.0807884 -0.3545968 -0.2732368 0.1526768 0.2072088 0.2574861 0.2633485 0.2688969 0.3175637 0.3215123 0.4029091 0.4125449 0.4413936 0.4442280 0.4599890 0.5306309 0.5656227 0.6061115 0.6539579 0.7445909 0.7845982 0.8177237 0.8634966 0.8930077 0.9024149 0.9772640 1.0322087 1.0768589 1.1009921 1.1468917 1.1584483 1.3077051 1.3309640 1.3988623 1.4092644 1.5317996 1.5813328 1.6038504 1.6359129 1.6933843 1.7625319 1.7915791 1.8628136 1.8881851 1.9342682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 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) : 0.6 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 221.631 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.61905 0.23810 0.57143 376 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253972 -3.4236459 -3.4203660 -3.4186418 -3.4180773 -3.4176922 -2.4776450 -2.0549214 -2.0548610 -2.0546106 -2.0545807 -2.0543963 -2.0535452 -2.0530946 -2.0530163 -2.0523753 -2.0523352 -1.0886253 -1.0851126 -1.0798267 -0.3100873 -0.2560642 0.1467374 0.1694573 0.2203025 0.2723195 0.2928018 0.3165858 0.3436620 0.3662867 0.3841881 0.4194240 0.4233564 0.4349402 0.4953056 0.5395631 0.5704537 0.5896668 0.7765511 0.8160920 0.8210619 0.8517711 0.8895682 0.9172617 0.9920401 1.0772264 1.1002669 1.1638809 1.2146074 1.2260519 1.2936347 1.3449008 1.3965377 1.4138587 1.5507086 1.6397632 1.6601470 1.7261234 1.7672490 1.8120993 1.8393113 1.8756895 1.9405673 1.9980153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 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) : 0.2 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1196.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 966.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 109.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 3.4 K= 0.66667 0.28571 0.57143 377 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257178 -3.4236794 -3.4203362 -3.4183315 -3.4181092 -3.4176596 -2.4776321 -2.0549154 -2.0549039 -2.0546013 -2.0545812 -2.0543957 -2.0535774 -2.0530885 -2.0530169 -2.0523877 -2.0523762 -1.0875721 -1.0862915 -1.0798020 -0.3115681 -0.2529234 0.1483494 0.1784643 0.2116128 0.2726087 0.2926170 0.3167313 0.3394182 0.3695886 0.3785788 0.4221263 0.4237122 0.4358602 0.4916094 0.5361212 0.5655984 0.5870065 0.7807168 0.8130320 0.8206014 0.8492722 0.8930806 0.9037706 1.0190885 1.0545718 1.1131262 1.1852094 1.2270569 1.2587070 1.2729372 1.3437167 1.3526696 1.3821675 1.6064275 1.6611515 1.6947148 1.7208217 1.7303484 1.7720063 1.8785035 1.8991536 1.9719561 1.9987411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1470.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 297.675 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.61905 0.57143 378 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232282 -3.4231101 -3.4208570 -3.4207383 -3.4181560 -3.4176297 -2.4778391 -2.0548865 -2.0547543 -2.0546779 -2.0545318 -2.0544254 -2.0536007 -2.0531906 -2.0530895 -2.0523597 -2.0523272 -1.0893612 -1.0818349 -1.0803138 -0.3220859 -0.2760660 0.1462325 0.1648495 0.2438736 0.2693777 0.2937017 0.2990534 0.3505484 0.3894224 0.4098210 0.4128191 0.4148794 0.4401976 0.5573751 0.5697268 0.5967137 0.6669411 0.7448425 0.7891243 0.8156940 0.8179901 0.8743442 0.8821023 1.0096120 1.0614072 1.1280405 1.1364149 1.1839534 1.2017209 1.2560824 1.3258663 1.3945390 1.3970642 1.4750145 1.5557918 1.6218383 1.7132706 1.7521715 1.8406490 1.8428727 1.8745591 1.8826826 1.9161595 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1268.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 397.861 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.66667 0.57143 379 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241016 -3.4230690 -3.4208880 -3.4198662 -3.4182504 -3.4175384 -2.4778802 -2.0548853 -2.0547574 -2.0546525 -2.0545268 -2.0544308 -2.0536108 -2.0532457 -2.0530934 -2.0523798 -2.0523390 -1.0884197 -1.0820872 -1.0804420 -0.3312810 -0.2752689 0.1544712 0.1721577 0.2443287 0.2661355 0.2863198 0.3051772 0.3398850 0.3888691 0.4147668 0.4238570 0.4243832 0.4472656 0.5487392 0.5632500 0.6124371 0.6557302 0.7423635 0.7952951 0.8062957 0.8394858 0.8481409 0.8905635 1.0223579 1.0490609 1.1272722 1.1447291 1.1782146 1.2053709 1.2561947 1.3069489 1.3618096 1.4172158 1.4466144 1.5676490 1.6360617 1.7018902 1.7490477 1.8196939 1.8299581 1.8821091 1.9398280 1.9694594 1.9877523 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) : 0.0 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 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1347.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 375.162 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.71429 0.57143 380 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248326 -3.4229946 -3.4209555 -3.4191393 -3.4183248 -3.4174668 -2.4779129 -2.0548604 -2.0547775 -2.0546411 -2.0545515 -2.0544435 -2.0535955 -2.0532687 -2.0531090 -2.0523702 -2.0523357 -1.0872504 -1.0826738 -1.0805496 -0.3388769 -0.2747169 0.1590069 0.1845525 0.2447944 0.2647351 0.2793403 0.3105610 0.3306850 0.3895235 0.4151082 0.4324692 0.4338406 0.4537309 0.5401636 0.5556860 0.6209885 0.6379039 0.7431970 0.8001419 0.8147133 0.8224907 0.8781719 0.9025965 1.0020985 1.0527304 1.1075155 1.1290264 1.1638046 1.2035026 1.2681167 1.3263133 1.3482679 1.4080075 1.4852873 1.5783360 1.6444077 1.6969484 1.7071694 1.7856876 1.8218272 1.8683245 1.9550586 1.9620271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 219.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.76190 0.57143 381 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253007 -3.4229470 -3.4209988 -3.4186759 -3.4183728 -3.4174211 -2.4779340 -2.0548435 -2.0547998 -2.0546129 -2.0545605 -2.0544454 -2.0536074 -2.0532657 -2.0531199 -2.0523710 -2.0523176 -1.0859801 -1.0835532 -1.0806214 -0.3438135 -0.2744767 0.1608124 0.1963049 0.2464111 0.2646225 0.2732259 0.3141378 0.3243237 0.3931199 0.4111069 0.4372697 0.4383738 0.4587950 0.5324334 0.5564780 0.6079951 0.6368627 0.7480375 0.7832969 0.8195700 0.8467468 0.9006043 0.9156036 0.9766278 1.0512504 1.0871717 1.1171131 1.1457547 1.1806983 1.2935933 1.3231009 1.3814291 1.4196322 1.5236465 1.5897953 1.6301509 1.6632342 1.7055639 1.7506160 1.7989618 1.8787936 1.9022882 1.9424857 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1422.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 243.855 Mflops Seclr4(Backtransform (CPU)) : 0.200 32.258 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 1.19048 0.80952 0.57143 382 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254613 -3.4229303 -3.4210138 -3.4185169 -3.4183887 -3.4174054 -2.4779413 -2.0548231 -2.0547948 -2.0545997 -2.0545553 -2.0544528 -2.0536224 -2.0532847 -2.0531269 -2.0523466 -2.0523412 -1.0849263 -1.0844699 -1.0806467 -0.3455200 -0.2744197 0.1613022 0.2010136 0.2478825 0.2648011 0.2702392 0.3151897 0.3221735 0.3973505 0.4061378 0.4378139 0.4404621 0.4607539 0.5293842 0.5604273 0.5974668 0.6391632 0.7533726 0.7712778 0.8218843 0.8776627 0.8961357 0.9064312 0.9984268 1.0150535 1.0919974 1.1084415 1.1476379 1.1664385 1.2957153 1.3254425 1.4082233 1.4199415 1.5567586 1.5960058 1.6093454 1.6424035 1.6809512 1.7644558 1.8025450 1.8538890 1.8943477 1.9316092 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) : 0.4 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) : 0.4 Time for alm (hns) : 0.0 Time 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)) : 0.380 222.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 452.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 266.285 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.085 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.3, HORB = 0.0, DIAG = 2.2 K= 0.66667 0.23810 0.61905 383 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255383 -3.4231438 -3.4208540 -3.4184929 -3.4181513 -3.4176233 -2.4776948 -2.0549121 -2.0548713 -2.0546117 -2.0545833 -2.0544146 -2.0536090 -2.0531309 -2.0530314 -2.0523789 -2.0523629 -1.0877778 -1.0852461 -1.0799524 -0.3201286 -0.2543293 0.1501427 0.1834317 0.2113351 0.2697115 0.2915868 0.3146480 0.3385912 0.3746823 0.3876760 0.4235717 0.4254759 0.4348492 0.4994675 0.5388714 0.5697486 0.6115168 0.7774587 0.8139494 0.8161679 0.8619237 0.8819734 0.9064468 1.0114581 1.0755577 1.1071111 1.1782783 1.2106000 1.2306632 1.2626287 1.3301967 1.3405598 1.3733702 1.5603348 1.6542176 1.6676497 1.7217098 1.7566077 1.7909574 1.8388644 1.8975344 1.9388059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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) : 2.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.360 231.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1470.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 246.960 Mflops Seclr4(Backtransform (CPU)) : 0.010 625.117 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 1.9 K= 0.71429 0.28571 0.61905 384 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257004 -3.4231597 -3.4208380 -3.4183350 -3.4181674 -3.4176064 -2.4776909 -2.0548998 -2.0548585 -2.0546230 -2.0545745 -2.0544345 -2.0535946 -2.0531051 -2.0530073 -2.0523709 -2.0523497 -1.0867768 -1.0862701 -1.0799469 -0.3212140 -0.2528836 0.1511943 0.1934293 0.2022320 0.2700029 0.2904434 0.3153925 0.3361748 0.3776344 0.3838585 0.4252983 0.4255977 0.4351761 0.4984194 0.5366737 0.5665514 0.6113744 0.7803552 0.8101172 0.8163786 0.8604146 0.8894014 0.8931965 1.0379557 1.0575723 1.1169409 1.1914146 1.2174587 1.2449131 1.2460327 1.3095994 1.3417113 1.3494215 1.6233448 1.6272388 1.6908069 1.7233906 1.7386060 1.7508171 1.8488153 1.9089543 1.9678968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2054.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 456.466 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 216.221 Mflops Seclr4(Backtransform (CPU)) : 0.010 638.835 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.57143 0.61905 385 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227727 -3.4226421 -3.4213291 -3.4211987 -3.4180518 -3.4177305 -2.4778026 -2.0548962 -2.0547515 -2.0546750 -2.0545264 -2.0544219 -2.0535997 -2.0531569 -2.0530937 -2.0523617 -2.0523444 -1.0900144 -1.0817679 -1.0802065 -0.3122598 -0.2788549 0.1355698 0.1644615 0.2436796 0.2743116 0.2923522 0.3005438 0.3616654 0.3891694 0.3979807 0.4067671 0.4084349 0.4361279 0.5678189 0.5718622 0.5794405 0.6719738 0.7425508 0.7875229 0.8025028 0.8365365 0.8806362 0.8867897 0.9944716 1.0665713 1.1108156 1.1368346 1.1855962 1.2264532 1.2435953 1.3317604 1.3771739 1.4511895 1.5336961 1.5554482 1.6044999 1.7036287 1.7276816 1.7790495 1.8383835 1.8769393 1.8945407 1.9158707 1.9978745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1362.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 274.862 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.61905 0.61905 386 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237115 -3.4226021 -3.4213630 -3.4202609 -3.4181523 -3.4176321 -2.4778297 -2.0548891 -2.0547508 -2.0546598 -2.0545256 -2.0544182 -2.0535920 -2.0531749 -2.0530754 -2.0523537 -2.0523248 -1.0893250 -1.0819924 -1.0802964 -0.3193211 -0.2779173 0.1442237 0.1685562 0.2426030 0.2709054 0.2942405 0.2979032 0.3500519 0.3858386 0.4077418 0.4152003 0.4160852 0.4430167 0.5551224 0.5709168 0.5901967 0.6608433 0.7393537 0.7952768 0.8149665 0.8239247 0.8562883 0.8972419 1.0089542 1.0626927 1.1215917 1.1476991 1.1786193 1.2231316 1.2606799 1.3100258 1.3771858 1.4148324 1.4811956 1.5665871 1.6198962 1.7075150 1.7606723 1.8308451 1.8623822 1.8690283 1.8744371 1.9188880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1477.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 242.744 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.012 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.66667 0.61905 387 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245522 -3.4225182 -3.4214420 -3.4194273 -3.4182374 -3.4175492 -2.4778529 -2.0548744 -2.0547715 -2.0546470 -2.0545253 -2.0544239 -2.0535918 -2.0532263 -2.0530831 -2.0523738 -2.0523403 -1.0883235 -1.0825536 -1.0803806 -0.3265264 -0.2765715 0.1558433 0.1746586 0.2395281 0.2685836 0.2880127 0.3030005 0.3395235 0.3836474 0.4097037 0.4243016 0.4276070 0.4502343 0.5404391 0.5625788 0.6022678 0.6397640 0.7388866 0.8016086 0.8147673 0.8314508 0.8592063 0.9109184 1.0197461 1.0408298 1.1095561 1.1426277 1.1843833 1.2337126 1.2512793 1.3213382 1.3452792 1.4335344 1.4728365 1.5776090 1.6431881 1.6821990 1.7486342 1.8065254 1.8543364 1.8865092 1.9258574 1.9471914 1.9739372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1698.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 530.917 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 0.61905 388 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251608 -3.4224573 -3.4214996 -3.4188266 -3.4182987 -3.4174899 -2.4778699 -2.0548760 -2.0547933 -2.0546333 -2.0545551 -2.0544300 -2.0535849 -2.0532370 -2.0530918 -2.0523515 -2.0523249 -1.0871159 -1.0834146 -1.0804466 -0.3320861 -0.2756468 0.1650757 0.1840242 0.2358331 0.2674187 0.2820682 0.3072268 0.3313472 0.3842038 0.4075373 0.4315819 0.4339064 0.4566921 0.5317289 0.5545435 0.6029008 0.6261413 0.7422297 0.7886739 0.8226960 0.8384139 0.8955612 0.9229753 0.9908821 1.0489815 1.0883080 1.1402312 1.1608576 1.2124798 1.2580493 1.3387707 1.3650935 1.4374445 1.5124324 1.5899146 1.6539317 1.6752750 1.7031158 1.7718708 1.8187619 1.8942046 1.9239785 1.9315667 1.9933032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.390 215.757 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1262.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 285.238 Mflops Seclr4(Backtransform (CPU)) : 0.190 33.636 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 1.19048 0.76190 0.61905 389 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254786 -3.4224253 -3.4215302 -3.4185122 -3.4183305 -3.4174580 -2.4778789 -2.0548358 -2.0547898 -2.0546158 -2.0545275 -2.0544328 -2.0535958 -2.0532488 -2.0531152 -2.0523619 -2.0523404 -1.0858468 -1.0844926 -1.0804821 -0.3350712 -0.2752255 0.1690807 0.1930394 0.2328659 0.2671608 0.2780369 0.3094883 0.3267729 0.3872234 0.4023032 0.4354739 0.4358044 0.4607391 0.5289277 0.5520119 0.5924088 0.6257958 0.7512899 0.7676419 0.8284415 0.8705257 0.9079344 0.9187908 0.9906658 1.0322331 1.0743407 1.1466704 1.1516212 1.1851598 1.2558481 1.3440879 1.4061855 1.4407840 1.5596117 1.6093456 1.6330252 1.6613568 1.6732331 1.7486882 1.8030227 1.8745598 1.9009313 1.9170814 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) : 0.1 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 63 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)) : 1.400 247.328 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.547 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 1.7 K= 0.71429 0.23810 0.66667 390 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255998 -3.4226154 -3.4213668 -3.4184210 -3.4182190 -3.4175607 -2.4777541 -2.0548974 -2.0548486 -2.0546334 -2.0545655 -2.0544389 -2.0536347 -2.0531809 -2.0530402 -2.0523820 -2.0523689 -1.0867805 -1.0853895 -1.0801005 -0.3306640 -0.2532692 0.1526361 0.1936414 0.2096895 0.2672395 0.2853169 0.3174079 0.3335468 0.3841472 0.3919331 0.4279151 0.4281616 0.4346201 0.5055919 0.5378988 0.5676176 0.6368679 0.7803461 0.8080300 0.8141911 0.8748344 0.8796390 0.8939574 1.0293157 1.0743788 1.1056120 1.1832407 1.1979362 1.2069968 1.2560150 1.2992760 1.3250220 1.3497392 1.5738173 1.6465287 1.6657649 1.7034247 1.7475875 1.7794558 1.8226070 1.9082051 1.9319751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1076.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 171.995 Mflops Seclr4(Backtransform (CPU)) : 0.250 25.635 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.52381 0.66667 391 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222977 -3.4221612 -3.4218121 -3.4216764 -3.4179440 -3.4178369 -2.4777836 -2.0549111 -2.0547633 -2.0546836 -2.0545370 -2.0544221 -2.0536173 -2.0531268 -2.0530770 -2.0523721 -2.0523540 -1.0903557 -1.0817332 -1.0801460 -0.3083454 -0.2786459 0.1294281 0.1655742 0.2414287 0.2772043 0.2887701 0.3051046 0.3732232 0.3860183 0.3910479 0.4009188 0.4056010 0.4327544 0.5481616 0.5742153 0.5986039 0.6692672 0.7420411 0.7884431 0.7998611 0.8528956 0.8878310 0.8890677 0.9820438 1.0647833 1.0973784 1.1193741 1.2036567 1.2323792 1.2337737 1.3308602 1.3779825 1.5204520 1.5544451 1.5873265 1.5890273 1.6482681 1.6878672 1.7651333 1.7996814 1.8687675 1.9372546 1.9589259 1.9749323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1173.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 179.593 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 1.04762 0.57143 0.66667 392 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232817 -3.4221205 -3.4218512 -3.4206949 -3.4180493 -3.4177323 -2.4777933 -2.0549068 -2.0547616 -2.0546601 -2.0545247 -2.0544209 -2.0535990 -2.0531499 -2.0530810 -2.0523594 -2.0523454 -1.0899767 -1.0819244 -1.0801875 -0.3100373 -0.2799583 0.1338692 0.1679248 0.2418735 0.2758865 0.2905526 0.3019948 0.3606652 0.3838351 0.3998692 0.4079345 0.4094249 0.4385659 0.5522321 0.5740246 0.5873860 0.6622228 0.7365388 0.7991428 0.8053023 0.8332116 0.8694652 0.9009597 0.9912467 1.0683333 1.1183886 1.1331261 1.1807715 1.2333487 1.2634717 1.3056206 1.3871502 1.4533913 1.5369613 1.5649857 1.5983914 1.7054148 1.7369032 1.7753033 1.8253145 1.8804409 1.9065481 1.9141573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 417.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 365.173 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.417 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.61905 0.66667 393 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242136 -3.4220293 -3.4219406 -3.4197709 -3.4181424 -3.4176399 -2.4778025 -2.0548856 -2.0547837 -2.0546444 -2.0545221 -2.0544188 -2.0535790 -2.0531625 -2.0530737 -2.0523748 -2.0523314 -1.0892216 -1.0824526 -1.0802348 -0.3149900 -0.2786179 0.1445294 0.1715876 0.2385758 0.2732783 0.2935028 0.2986219 0.3489132 0.3791032 0.4038260 0.4164634 0.4209067 0.4456316 0.5394096 0.5731810 0.5851608 0.6412348 0.7327468 0.8058282 0.8179418 0.8422990 0.8482033 0.9177432 1.0052933 1.0543407 1.1074690 1.1431745 1.1928787 1.2319648 1.2565845 1.3203089 1.3803476 1.4410451 1.4939772 1.5746670 1.6166141 1.6984478 1.7719458 1.8021663 1.8589665 1.8732932 1.8929074 1.9289156 1.9871854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1395.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 322.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.66667 0.66667 394 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249483 -3.4220121 -3.4219566 -3.4190470 -3.4182162 -3.4175671 -2.4778101 -2.0548955 -2.0547834 -2.0546407 -2.0545490 -2.0544329 -2.0535723 -2.0531773 -2.0530719 -2.0523698 -2.0523319 -1.0881732 -1.0832833 -1.0802791 -0.3201616 -0.2769496 0.1595458 0.1759823 0.2321091 0.2711760 0.2907142 0.3006128 0.3393307 0.3768519 0.4027970 0.4244670 0.4301915 0.4528925 0.5285962 0.5593707 0.5886637 0.6245571 0.7326610 0.7981982 0.8228378 0.8438935 0.8810255 0.9295060 1.0141114 1.0291738 1.0946733 1.1497901 1.1736892 1.2331280 1.2460436 1.3569998 1.3657464 1.4583812 1.5019792 1.5869827 1.6358713 1.6735871 1.7483085 1.7886700 1.8519930 1.9022117 1.9143371 1.9251346 1.9595135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 2.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1262.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 253.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.71429 0.66667 395 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254182 -3.4220573 -3.4219106 -3.4185858 -3.4182628 -3.4175209 -2.4778152 -2.0548783 -2.0547825 -2.0546341 -2.0545355 -2.0544311 -2.0535834 -2.0532208 -2.0530801 -2.0523854 -2.0523485 -1.0869482 -1.0843525 -1.0803102 -0.3237909 -0.2758731 0.1728073 0.1825964 0.2232188 0.2702563 0.2865133 0.3035680 0.3328129 0.3773948 0.3982444 0.4300731 0.4340964 0.4589694 0.5260998 0.5478642 0.5823318 0.6188070 0.7380903 0.7783508 0.8344537 0.8633493 0.9085447 0.9333132 0.9869784 1.0430775 1.0680246 1.1490606 1.1769811 1.2150476 1.2264894 1.3659803 1.4014093 1.4656490 1.5482718 1.6072857 1.6423727 1.6644631 1.7004012 1.7610831 1.8063425 1.8889279 1.9053279 1.9142266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1087.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 252.573 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.76190 0.66667 396 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255797 -3.4220725 -3.4218944 -3.4184269 -3.4182787 -3.4175048 -2.4778169 -2.0548694 -2.0547788 -2.0546218 -2.0545231 -2.0544252 -2.0535897 -2.0532189 -2.0530726 -2.0523714 -2.0523578 -1.0858780 -1.0853645 -1.0803214 -0.3250785 -0.2755201 0.1761613 0.1898674 0.2169776 0.2701541 0.2847056 0.3046617 0.3304623 0.3786949 0.3948694 0.4320972 0.4349719 0.4614498 0.5269778 0.5436352 0.5771508 0.6182679 0.7446356 0.7659295 0.8394472 0.8881801 0.9082746 0.9211658 1.0011074 1.0258893 1.0588235 1.1605754 1.1823650 1.1959970 1.2165811 1.3670206 1.4331614 1.4536427 1.6007164 1.6303057 1.6348689 1.6420124 1.6647713 1.7415628 1.8080878 1.8696305 1.8875276 1.9101965 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8738.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 459.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 140.938 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.76190 0.23810 0.71429 397 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255799 -3.4220741 -3.4218938 -3.4184275 -3.4182796 -3.4175047 -2.4778175 -2.0548710 -2.0548295 -2.0546416 -2.0545831 -2.0544494 -2.0536481 -2.0532186 -2.0531129 -2.0523746 -2.0523599 -1.0858937 -1.0853568 -1.0802580 -0.3408076 -0.2528376 0.1519327 0.1934300 0.2229952 0.2647954 0.2777561 0.3215152 0.3294042 0.3930742 0.3972787 0.4312379 0.4319950 0.4346390 0.5129434 0.5375445 0.5663736 0.6618220 0.7834248 0.8010020 0.8146928 0.8801188 0.8805717 0.8942223 1.0337978 1.0843463 1.0844021 1.1670055 1.1763364 1.1884991 1.2330265 1.3080710 1.3161691 1.3581941 1.5680901 1.6313157 1.6614554 1.6994131 1.7123223 1.7642303 1.8523429 1.8975280 1.8994527 1.9575150 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) : 0.0 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1585.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 328.332 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.120 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.47619 0.71429 398 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222975 -3.4221616 -3.4218131 -3.4216764 -3.4179445 -3.4178368 -2.4777837 -2.0549085 -2.0547615 -2.0546987 -2.0545788 -2.0544493 -2.0536213 -2.0531405 -2.0530870 -2.0523912 -2.0523536 -1.0903573 -1.0817334 -1.0801373 -0.3124532 -0.2738093 0.1286645 0.1690481 0.2355641 0.2743103 0.2920942 0.3061812 0.3739288 0.3852193 0.3936813 0.3997674 0.4050284 0.4305099 0.5298552 0.5774561 0.6223314 0.6578744 0.7444488 0.7918363 0.8081598 0.8553277 0.8953496 0.8957161 0.9760445 1.0601202 1.0883695 1.0955455 1.2078067 1.2203988 1.2413792 1.3334222 1.4040222 1.5157962 1.5515090 1.5768012 1.6127473 1.6351011 1.6719445 1.7585984 1.7908554 1.8772928 1.9419725 1.9796124 1.9845963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1136.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 350.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.52381 0.71429 399 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228215 -3.4223410 -3.4216349 -3.4211565 -3.4179438 -3.4178372 -2.4777743 -2.0549138 -2.0547639 -2.0547153 -2.0545571 -2.0544413 -2.0536103 -2.0531254 -2.0530611 -2.0523811 -2.0523515 -1.0903174 -1.0818888 -1.0801253 -0.3072752 -0.2784141 0.1279152 0.1691958 0.2388586 0.2780408 0.2876061 0.3068083 0.3712397 0.3801899 0.3945492 0.4031935 0.4055916 0.4346847 0.5371287 0.5725992 0.6078354 0.6569326 0.7370866 0.7967923 0.8081229 0.8443735 0.8855001 0.9017083 0.9756489 1.0658454 1.1071747 1.1144527 1.1930491 1.2273119 1.2673122 1.3074179 1.3901544 1.5181781 1.5641675 1.5812276 1.5881731 1.6557555 1.6957821 1.7555626 1.7961271 1.8759854 1.9426396 1.9530381 1.9874893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1463.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 331.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.57143 0.71429 400 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238241 -3.4224396 -3.4215391 -3.4201633 -3.4180429 -3.4177367 -2.4777662 -2.0548976 -2.0547883 -2.0546848 -2.0545386 -2.0544275 -2.0535813 -2.0531427 -2.0530775 -2.0523713 -2.0523466 -1.0898676 -1.0823803 -1.0801256 -0.3065864 -0.2796054 0.1340667 0.1707056 0.2384433 0.2782735 0.2872670 0.3053079 0.3582486 0.3756329 0.3986243 0.4102535 0.4142395 0.4407649 0.5330070 0.5716053 0.5915820 0.6391827 0.7302714 0.8092500 0.8196813 0.8359707 0.8683233 0.9232282 0.9824666 1.0639761 1.1076725 1.1298346 1.1904541 1.2335471 1.2624017 1.3195123 1.4109754 1.4627454 1.5428353 1.5648022 1.6008702 1.7115147 1.7374994 1.7662009 1.8103853 1.8810404 1.9225509 1.9305709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 463.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 314.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.61905 0.71429 401 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246694 -3.4225236 -3.4214572 -3.4193315 -3.4181268 -3.4176527 -2.4777599 -2.0548959 -2.0547909 -2.0546648 -2.0545417 -2.0544266 -2.0535805 -2.0531577 -2.0530591 -2.0523755 -2.0523577 -1.0890595 -1.0831731 -1.0801346 -0.3092990 -0.2781957 0.1469838 0.1730815 0.2332712 0.2756656 0.2901635 0.3027014 0.3475730 0.3712371 0.3979952 0.4178710 0.4254605 0.4478836 0.5230562 0.5670578 0.5771342 0.6236733 0.7264822 0.8041884 0.8250416 0.8575001 0.8679794 0.9352957 1.0038391 1.0400686 1.0943106 1.1448229 1.1757663 1.2263538 1.2672326 1.3677584 1.3974166 1.4698560 1.5118320 1.5739499 1.6150192 1.6942631 1.7740743 1.7840989 1.8467536 1.8682105 1.9197325 1.9310315 1.9667184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 476.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 431.514 Mflops Seclr4(Backtransform (CPU)) : 0.070 92.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.66667 0.71429 402 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252804 -3.4225838 -3.4213983 -3.4187331 -3.4181873 -3.4175922 -2.4777557 -2.0549078 -2.0547922 -2.0546613 -2.0545311 -2.0544275 -2.0535744 -2.0531559 -2.0530558 -2.0523751 -2.0523407 -1.0879837 -1.0842093 -1.0801461 -0.3124825 -0.2764959 0.1650368 0.1754943 0.2228569 0.2738265 0.2912919 0.3014394 0.3396935 0.3693125 0.3939619 0.4242512 0.4322385 0.4550582 0.5195683 0.5495032 0.5697519 0.6160480 0.7286413 0.7892504 0.8379805 0.8649307 0.8990056 0.9399879 1.0001509 1.0289177 1.0801396 1.1459617 1.1648189 1.2341322 1.2510699 1.3908425 1.4046742 1.4883091 1.5366059 1.5907717 1.6202107 1.6811138 1.7459795 1.7817175 1.8165246 1.8899685 1.9021371 1.9220998 1.9738364 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) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1152.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 226.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.23810 0.71429 0.71429 403 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255999 -3.4226158 -3.4213669 -3.4184210 -3.4182190 -3.4175609 -2.4777536 -2.0548962 -2.0548111 -2.0546578 -2.0545393 -2.0544482 -2.0535862 -2.0531945 -2.0530540 -2.0523913 -2.0523494 -1.0867725 -1.0853909 -1.0801541 -0.3144051 -0.2755414 0.1768533 0.1850331 0.2077929 0.2733559 0.2902245 0.3019926 0.3353439 0.3695827 0.3890641 0.4278825 0.4346965 0.4602115 0.5223249 0.5381693 0.5607690 0.6136376 0.7353672 0.7741766 0.8494478 0.8864747 0.9150982 0.9281904 0.9895375 1.0415901 1.0457255 1.1576575 1.1836910 1.2134243 1.2322845 1.3899792 1.4406903 1.4815585 1.5979306 1.6108367 1.6359706 1.6643729 1.6936099 1.7484224 1.8071905 1.8619882 1.8790164 1.9211829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 483.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 299.095 Mflops Seclr4(Backtransform (CPU)) : 0.150 42.471 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.42857 0.76190 404 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227726 -3.4226427 -3.4213282 -3.4211983 -3.4180510 -3.4177309 -2.4778028 -2.0548849 -2.0547524 -2.0546851 -2.0545794 -2.0544471 -2.0536233 -2.0531401 -2.0531104 -2.0523868 -2.0523391 -1.0900171 -1.0817680 -1.0801807 -0.3215490 -0.2673791 0.1325936 0.1749112 0.2274084 0.2693916 0.2985149 0.3034449 0.3623011 0.3952830 0.3970861 0.4041483 0.4074895 0.4295679 0.5161429 0.5817511 0.6414364 0.6462485 0.7490875 0.7973739 0.8231028 0.8439578 0.9021742 0.9052351 0.9797468 1.0487229 1.0798809 1.0845733 1.1859758 1.1985481 1.2704575 1.3403834 1.4436207 1.4547971 1.5367803 1.5463983 1.5700852 1.7029358 1.7193479 1.7256976 1.8181219 1.8979061 1.9174254 1.9874844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1309.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 267.589 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.086 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.47619 0.76190 405 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228212 -3.4223413 -3.4216350 -3.4211559 -3.4179433 -3.4178368 -2.4777744 -2.0549049 -2.0547542 -2.0546901 -2.0545552 -2.0544361 -2.0536118 -2.0531321 -2.0530700 -2.0523817 -2.0523463 -1.0903188 -1.0818888 -1.0801145 -0.3122070 -0.2725965 0.1271979 0.1731856 0.2321005 0.2739652 0.2918843 0.3081167 0.3716483 0.3812207 0.3951492 0.4028422 0.4049768 0.4317811 0.5217939 0.5754128 0.6307154 0.6451601 0.7410679 0.7949178 0.8211652 0.8493721 0.8926958 0.9083460 0.9675067 1.0580180 1.0859504 1.1066616 1.1943712 1.2197051 1.2654158 1.3192408 1.4126588 1.5141975 1.5451584 1.5809966 1.6203669 1.6383106 1.6797027 1.7346621 1.8068277 1.8846846 1.9355122 1.9768778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1232.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 438.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.52381 0.76190 406 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233921 -3.4229266 -3.4210571 -3.4205955 -3.4179402 -3.4178378 -2.4777473 -2.0549118 -2.0547620 -2.0546916 -2.0545387 -2.0544332 -2.0535900 -2.0531080 -2.0530629 -2.0523745 -2.0523494 -1.0902054 -1.0823423 -1.0800622 -0.3051850 -0.2765333 0.1279516 0.1719942 0.2357201 0.2782775 0.2860818 0.3104059 0.3668412 0.3720650 0.3952447 0.4073676 0.4090985 0.4363156 0.5218846 0.5686930 0.6100586 0.6331899 0.7327392 0.8050311 0.8254541 0.8419422 0.8856028 0.9286573 0.9616025 1.0610417 1.0941363 1.1290964 1.1887099 1.2325088 1.2657064 1.3204939 1.4133203 1.5161774 1.5639455 1.5790263 1.5935273 1.6707714 1.7090414 1.7364262 1.7907537 1.8909165 1.9445954 1.9603677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1309.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 136.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.458 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.7 K= 1.14286 0.57143 0.76190 407 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243292 -3.4230216 -3.4209688 -3.4196740 -3.4180326 -3.4177439 -2.4777238 -2.0549146 -2.0547834 -2.0546929 -2.0545390 -2.0544243 -2.0535767 -2.0531250 -2.0530616 -2.0523851 -2.0523444 -1.0896968 -1.0830933 -1.0800260 -0.3021902 -0.2777513 0.1360153 0.1717324 0.2349401 0.2806793 0.2831108 0.3101617 0.3552442 0.3672293 0.3940308 0.4130851 0.4199089 0.4425739 0.5146974 0.5655077 0.5827987 0.6213818 0.7261013 0.8082390 0.8237067 0.8633767 0.8746447 0.9421816 0.9787695 1.0560104 1.0916530 1.1290555 1.1831083 1.2242366 1.2745716 1.3725056 1.4279654 1.4820882 1.5426497 1.5660078 1.6108915 1.7147890 1.7323692 1.7602995 1.8033296 1.8731146 1.9373266 1.9612828 1.9888719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.5 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2712.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1356.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 485.852 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.383 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 1.19048 0.61905 0.76190 408 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250668 -3.4230958 -3.4208985 -3.4189518 -3.4181050 -3.4176703 -2.4777057 -2.0549054 -2.0547965 -2.0546611 -2.0545172 -2.0544044 -2.0535580 -2.0531181 -2.0530181 -2.0523422 -2.0523397 -1.0888528 -1.0840865 -1.0800042 -0.3026319 -0.2766576 0.1509122 0.1722368 0.2275940 0.2778273 0.2865369 0.3083944 0.3465621 0.3633142 0.3900453 0.4190142 0.4292449 0.4497469 0.5099384 0.5544515 0.5610851 0.6135823 0.7252286 0.7963334 0.8405128 0.8724654 0.8890085 0.9423771 1.0027634 1.0289855 1.0862968 1.1344624 1.1531770 1.2454356 1.2833987 1.4091439 1.4241324 1.4989527 1.5346977 1.5712688 1.6194331 1.6951785 1.7593599 1.7868563 1.8303983 1.8569389 1.9155100 1.9323632 1.9643408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1389.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 574.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.66667 0.76190 409 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255388 -3.4231445 -3.4208536 -3.4184933 -3.4181512 -3.4176237 -2.4776944 -2.0549106 -2.0548163 -2.0546647 -2.0545323 -2.0544356 -2.0535640 -2.0531410 -2.0530356 -2.0523905 -2.0523452 -1.0877720 -1.0852461 -1.0799938 -0.3039780 -0.2752764 0.1701768 0.1733688 0.2133366 0.2766779 0.2886749 0.3068048 0.3409412 0.3618115 0.3843998 0.4234647 0.4340706 0.4566513 0.5128822 0.5363196 0.5488665 0.6091756 0.7309974 0.7840038 0.8560451 0.8850976 0.9084880 0.9398703 0.9844218 1.0330325 1.0548148 1.1451838 1.1662758 1.2523350 1.2649899 1.4119564 1.4435628 1.5112787 1.5775605 1.5884784 1.6283706 1.6880477 1.7391441 1.7756747 1.7911924 1.8652243 1.8831817 1.9239799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1402.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 237.029 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.259 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 1.28571 0.71429 0.76190 410 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257012 -3.4231609 -3.4208383 -3.4183356 -3.4181676 -3.4176076 -2.4776906 -2.0549290 -2.0548242 -2.0546664 -2.0545308 -2.0544441 -2.0535815 -2.0531630 -2.0530389 -2.0524018 -2.0523488 -1.0867605 -1.0862815 -1.0799910 -0.3045807 -0.2747336 0.1729948 0.1885968 0.1975507 0.2765571 0.2892023 0.3062911 0.3389407 0.3617809 0.3814330 0.4251268 0.4353953 0.4599605 0.5155507 0.5330055 0.5391981 0.6076898 0.7358654 0.7769222 0.8634692 0.9016110 0.9183156 0.9211781 0.9856206 1.0235848 1.0427591 1.1576548 1.1834629 1.2240437 1.2708329 1.4070654 1.4693390 1.4956113 1.5883368 1.6504082 1.6535919 1.6725113 1.6787981 1.7468234 1.8150890 1.8375438 1.8646232 1.9366563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 460.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 176.495 Mflops Seclr4(Backtransform (CPU)) : 0.010 642.917 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.5 K= 1.00000 0.38095 0.80952 411 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232276 -3.4231083 -3.4208570 -3.4207374 -3.4181552 -3.4176289 -2.4778393 -2.0548685 -2.0547158 -2.0546883 -2.0545760 -2.0544390 -2.0536228 -2.0531499 -2.0531107 -2.0523808 -2.0523217 -1.0893653 -1.0818339 -1.0802721 -0.3329141 -0.2616301 0.1389796 0.1812727 0.2217429 0.2647230 0.2978896 0.3056169 0.3511176 0.3979993 0.4080460 0.4088737 0.4145136 0.4299954 0.5077945 0.5862539 0.6244570 0.6683322 0.7521105 0.8048824 0.8308905 0.8400672 0.9067258 0.9094723 0.9939063 1.0284689 1.0769870 1.0870544 1.1592018 1.1777489 1.2837947 1.3397560 1.4194882 1.4771483 1.4846265 1.5415301 1.5618768 1.6847767 1.7088675 1.8078128 1.8466535 1.8808401 1.9472475 1.9950196 1.9997705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1081.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 291.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.42857 0.80952 412 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232811 -3.4221205 -3.4218511 -3.4206942 -3.4180486 -3.4177321 -2.4777935 -2.0548839 -2.0547383 -2.0546797 -2.0545616 -2.0544440 -2.0536242 -2.0531303 -2.0531009 -2.0523724 -2.0523310 -1.0899799 -1.0819245 -1.0801565 -0.3214740 -0.2658711 0.1310739 0.1798825 0.2229393 0.2689177 0.2973440 0.3063479 0.3612395 0.3893798 0.3987667 0.4073008 0.4080720 0.4300409 0.5104172 0.5798560 0.6295027 0.6532903 0.7470853 0.7981211 0.8365069 0.8449814 0.8924652 0.9188673 0.9716287 1.0413186 1.0751901 1.1021561 1.1788164 1.2018860 1.2815444 1.3295317 1.4453728 1.4620716 1.5079125 1.5712599 1.5815564 1.6850332 1.7226761 1.7281773 1.8315165 1.9010881 1.9185590 1.9827767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1141.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 293.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.47619 0.80952 413 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233917 -3.4229274 -3.4210578 -3.4205951 -3.4179409 -3.4178376 -2.4777474 -2.0549070 -2.0547816 -2.0546943 -2.0545457 -2.0544425 -2.0536076 -2.0531247 -2.0530772 -2.0523698 -2.0523433 -1.0902072 -1.0823428 -1.0800511 -0.3107113 -0.2699704 0.1269040 0.1763852 0.2288293 0.2728123 0.2912829 0.3120100 0.3663717 0.3745886 0.3948034 0.4073954 0.4087714 0.4326399 0.5110832 0.5698494 0.6185943 0.6351445 0.7389825 0.8005298 0.8357521 0.8513759 0.8916832 0.9269046 0.9589523 1.0477044 1.0795993 1.1299167 1.1907871 1.2253420 1.2654432 1.3235814 1.4288921 1.5062447 1.5371233 1.5887357 1.6210211 1.6547739 1.6929555 1.7270078 1.8104138 1.8984395 1.9530265 1.9628143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 1635.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 721.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 189.067 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 1.14286 0.52381 0.80952 414 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239352 -3.4234950 -3.4205014 -3.4200666 -3.4179361 -3.4178394 -2.4777049 -2.0549236 -2.0547846 -2.0546949 -2.0545257 -2.0544229 -2.0535942 -2.0530818 -2.0530428 -2.0523597 -2.0523440 -1.0900299 -1.0830513 -1.0799633 -0.3022287 -0.2730932 0.1293471 0.1727123 0.2335623 0.2761595 0.2861417 0.3154904 0.3618303 0.3640844 0.3916332 0.4114845 0.4148125 0.4375625 0.5058191 0.5630357 0.5918866 0.6214354 0.7310032 0.8132622 0.8178522 0.8683178 0.8868638 0.9478224 0.9602462 1.0536456 1.0858841 1.1315159 1.1863321 1.2251381 1.2710366 1.3701015 1.4240145 1.5194295 1.5607723 1.5843327 1.6036032 1.6790688 1.7213109 1.7364622 1.7787171 1.8978025 1.9483217 1.9904837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 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) : 0.5 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 406.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 190.363 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.383 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 2.3 K= 1.19048 0.57143 0.80952 415 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247837 -3.4235831 -3.4204224 -3.4192375 -3.4180191 -3.4177539 -2.4776698 -2.0549131 -2.0548060 -2.0546944 -2.0545192 -2.0543997 -2.0535638 -2.0530796 -2.0530165 -2.0523539 -2.0523342 -1.0894786 -1.0839977 -1.0798981 -0.2972964 -0.2743458 0.1391032 0.1701226 0.2321120 0.2790636 0.2829717 0.3162070 0.3524199 0.3593450 0.3870551 0.4154228 0.4249319 0.4440750 0.4993918 0.5567396 0.5613323 0.6114570 0.7275968 0.8005510 0.8379860 0.8782225 0.8890484 0.9438478 0.9870007 1.0456589 1.0858273 1.1224957 1.1570354 1.2467657 1.3013215 1.4139688 1.4358884 1.5089116 1.5457435 1.5818098 1.6221322 1.7095921 1.7280301 1.7624820 1.7994804 1.8655154 1.9391169 1.9602210 1.9923631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 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) : 0.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1278.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 224.973 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.368 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 1.23810 0.61905 0.80952 416 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253967 -3.4236464 -3.4203653 -3.4186416 -3.4180785 -3.4176926 -2.4776447 -2.0549192 -2.0548025 -2.0546765 -2.0545062 -2.0544123 -2.0535598 -2.0530943 -2.0530033 -2.0523845 -2.0523378 -1.0886206 -1.0851126 -1.0798559 -0.2956663 -0.2738812 0.1548418 0.1687692 0.2224901 0.2797011 0.2838798 0.3150362 0.3462384 0.3561757 0.3808188 0.4195260 0.4323645 0.4513816 0.4997329 0.5351781 0.5462004 0.6042867 0.7317857 0.7914090 0.8587426 0.8875671 0.8993509 0.9420475 0.9859880 1.0305229 1.0588607 1.1354980 1.1589781 1.2802973 1.2950968 1.4198963 1.4546145 1.5270816 1.5673353 1.5864347 1.6267635 1.6948225 1.7500761 1.7890329 1.8040789 1.8633934 1.8872625 1.9220673 1.9941720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 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) : 2.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1651.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1031.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 308.627 Mflops Seclr4(Backtransform (CPU)) : 0.090 70.113 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 1.4 K= 1.28571 0.66667 0.80952 417 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257182 -3.4236799 -3.4203360 -3.4183309 -3.4181099 -3.4176606 -2.4776318 -2.0549295 -2.0548219 -2.0546842 -2.0545188 -2.0544234 -2.0535691 -2.0530928 -2.0530304 -2.0523811 -2.0523547 -1.0875644 -1.0862938 -1.0798358 -0.2955158 -0.2731446 0.1676473 0.1724504 0.2084889 0.2796480 0.2855409 0.3138378 0.3430105 0.3552830 0.3756964 0.4221787 0.4356907 0.4576470 0.5050341 0.5203729 0.5340262 0.6003889 0.7391966 0.7840612 0.8732712 0.9023431 0.9106000 0.9341390 0.9732821 1.0109136 1.0400700 1.1502550 1.1886726 1.2564559 1.3077506 1.4127454 1.4757630 1.5256578 1.5821405 1.6375400 1.6505171 1.6833864 1.7300638 1.7522455 1.8097590 1.8328843 1.8765151 1.9424206 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) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1236.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 998.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 223.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.33333 0.85714 418 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236534 -3.4235502 -3.4204082 -3.4203050 -3.4182540 -3.4175352 -2.4778901 -2.0548594 -2.0547329 -2.0547030 -2.0545998 -2.0544691 -2.0536590 -2.0532234 -2.0531272 -2.0523685 -2.0523119 -1.0884571 -1.0819264 -1.0804046 -0.3451020 -0.2572576 0.1430725 0.1859405 0.2252239 0.2607273 0.2914455 0.3127463 0.3406002 0.4017118 0.4110472 0.4203823 0.4233697 0.4320682 0.5053897 0.5862476 0.6136632 0.6876525 0.7465102 0.8143265 0.8248376 0.8557895 0.9070505 0.9083308 1.0043450 1.0176521 1.0798085 1.0969402 1.1339226 1.1627461 1.2412986 1.3543330 1.3922882 1.4685526 1.5038906 1.5518423 1.5563737 1.6601038 1.6877197 1.8115510 1.8772999 1.9077466 1.9406089 1.9691128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1402.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 267.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.38095 0.85714 419 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237109 -3.4226020 -3.4213631 -3.4202606 -3.4181520 -3.4176320 -2.4778301 -2.0548792 -2.0547512 -2.0546892 -2.0545746 -2.0544431 -2.0536334 -2.0531519 -2.0531061 -2.0523701 -2.0523211 -1.0893302 -1.0819925 -1.0802476 -0.3327399 -0.2601421 0.1374783 0.1866770 0.2167396 0.2644298 0.2967120 0.3081281 0.3505882 0.3958830 0.4032640 0.4144953 0.4149462 0.4296719 0.5040626 0.5847876 0.6132142 0.6736873 0.7513816 0.8048803 0.8352793 0.8517229 0.8935066 0.9242832 0.9864766 1.0202172 1.0735559 1.1019917 1.1578973 1.1814575 1.2910802 1.3276295 1.4228533 1.4569566 1.4927067 1.5547087 1.5752415 1.6579042 1.7241835 1.8123667 1.8570419 1.8813258 1.9485254 1.9848643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 478.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 254.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.42857 0.85714 420 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238235 -3.4224398 -3.4215393 -3.4201632 -3.4180431 -3.4177360 -2.4777665 -2.0548919 -2.0547800 -2.0547008 -2.0545749 -2.0544464 -2.0536128 -2.0531266 -2.0531042 -2.0523761 -2.0523335 -1.0898714 -1.0823810 -1.0800916 -0.3198957 -0.2632110 0.1303442 0.1841055 0.2188264 0.2680219 0.2954725 0.3110619 0.3583129 0.3821341 0.3966976 0.4100945 0.4136716 0.4299648 0.5035065 0.5730449 0.6069943 0.6546563 0.7468242 0.8000863 0.8440621 0.8622380 0.8866453 0.9188952 0.9767024 1.0289273 1.0723055 1.1268552 1.1884344 1.2097724 1.2728135 1.3269160 1.4500729 1.4633157 1.4861909 1.5800574 1.6098613 1.6666573 1.7310672 1.7553402 1.8375363 1.9143716 1.9307398 1.9660468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2073.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 436.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 377.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.47619 0.85714 421 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239346 -3.4234963 -3.4205015 -3.4200669 -3.4179364 -3.4178389 -2.4777051 -2.0549227 -2.0547904 -2.0547172 -2.0545279 -2.0544229 -2.0535964 -2.0530922 -2.0530611 -2.0523681 -2.0523417 -1.0900319 -1.0830516 -1.0799513 -0.3080625 -0.2660836 0.1275755 0.1769997 0.2274448 0.2707396 0.2912101 0.3171513 0.3602184 0.3680877 0.3913115 0.4121311 0.4133412 0.4332939 0.4990976 0.5630636 0.5909066 0.6316988 0.7393398 0.8088245 0.8247384 0.8752348 0.8904275 0.9260234 0.9787962 1.0403547 1.0786505 1.1425447 1.1912668 1.2281610 1.2574334 1.3577455 1.4299320 1.5025490 1.5378499 1.5982912 1.6191283 1.6689605 1.7083989 1.7456968 1.8038849 1.9105512 1.9512178 1.9860374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1362.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 414.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.52381 0.85714 422 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244369 -3.4240336 -3.4199806 -3.4195830 -3.4179305 -3.4178416 -2.4776510 -2.0549354 -2.0548042 -2.0547174 -2.0545246 -2.0544193 -2.0535675 -2.0530639 -2.0530076 -2.0523700 -2.0523350 -1.0898065 -1.0839517 -1.0798367 -0.2986221 -0.2682847 0.1315616 0.1703900 0.2330418 0.2730581 0.2874184 0.3217237 0.3564341 0.3574914 0.3854941 0.4141861 0.4202139 0.4387374 0.4913720 0.5558048 0.5660875 0.6127700 0.7342486 0.8052466 0.8294412 0.8799556 0.8944841 0.9377002 0.9851800 1.0498916 1.0849732 1.1284839 1.1634842 1.2427970 1.3000773 1.4121654 1.4150587 1.5354918 1.5666900 1.5938746 1.6199928 1.6800151 1.7292303 1.7495693 1.7716001 1.8825785 1.9679122 1.9911282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 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) : 2.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 829.799 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 243.073 Mflops Seclr4(Backtransform (CPU)) : 0.020 309.507 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.7 K= 1.23810 0.57143 0.85714 423 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251772 -3.4241118 -3.4199128 -3.4188636 -3.4180021 -3.4177664 -2.4776090 -2.0549395 -2.0547995 -2.0547079 -2.0545003 -2.0543901 -2.0535526 -2.0530567 -2.0529961 -2.0523446 -2.0523228 -1.0892334 -1.0850136 -1.0797527 -0.2924614 -0.2693921 0.1421849 0.1657408 0.2301664 0.2764493 0.2849105 0.3230497 0.3498564 0.3530465 0.3784887 0.4166103 0.4291072 0.4455823 0.4871121 0.5373855 0.5473595 0.6002703 0.7363780 0.7953003 0.8553045 0.8853515 0.8985692 0.9382137 0.9874488 1.0390422 1.0607137 1.1350960 1.1569281 1.2841752 1.3212486 1.4085400 1.4610429 1.5425676 1.5716324 1.6033794 1.6325851 1.6994618 1.7253473 1.7651748 1.8004219 1.8613319 1.9185632 1.9501304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 454.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 232.504 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.014 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 1.28571 0.61905 0.85714 424 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256508 -3.4241614 -3.4198699 -3.4184064 -3.4180478 -3.4177188 -2.4775824 -2.0549434 -2.0547982 -2.0547061 -2.0544990 -2.0543995 -2.0535570 -2.0530498 -2.0529959 -2.0523842 -2.0523415 -1.0883841 -1.0861569 -1.0797024 -0.2894699 -0.2695141 0.1563026 0.1631536 0.2200558 0.2802124 0.2835451 0.3220351 0.3457367 0.3516154 0.3717734 0.4194717 0.4349626 0.4531883 0.4899912 0.5132193 0.5362541 0.5929200 0.7443178 0.7907686 0.8768323 0.9002582 0.9026312 0.9392453 0.9667102 1.0121139 1.0346254 1.1498651 1.1884251 1.2973958 1.3309681 1.4031212 1.4840766 1.5543560 1.5917339 1.6274784 1.6359099 1.6882970 1.7386847 1.7814700 1.8135773 1.8432080 1.8899761 1.9273857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1076.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 302.964 Mflops Seclr4(Backtransform (CPU)) : 0.010 640.874 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 1.33333 0.66667 0.85714 425 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258146 -3.4241791 -3.4198554 -3.4182506 -3.4180634 -3.4177028 -2.4775733 -2.0549378 -2.0548028 -2.0547136 -2.0545149 -2.0544232 -2.0535605 -2.0530760 -2.0530206 -2.0524056 -2.0523633 -1.0875015 -1.0871383 -1.0796859 -0.2886652 -0.2694054 0.1620630 0.1647537 0.2130325 0.2824171 0.2825275 0.3213112 0.3443010 0.3515953 0.3688284 0.4207448 0.4368531 0.4577185 0.4954951 0.5002069 0.5303899 0.5904467 0.7490951 0.7889578 0.8840360 0.9094711 0.9141430 0.9313414 0.9673500 0.9774365 1.0335012 1.1542861 1.2191949 1.2707525 1.3520261 1.3971283 1.4964674 1.5462805 1.5930398 1.6608864 1.6649146 1.6711353 1.7413011 1.7583293 1.8007896 1.8398750 1.8871034 1.9617832 1.9835657 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) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1242.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 285.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.553 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.28571 0.90476 426 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240404 -3.4239564 -3.4199944 -3.4199098 -3.4183454 -3.4174489 -2.4779504 -2.0548360 -2.0547328 -2.0546676 -2.0546018 -2.0544909 -2.0536756 -2.0532607 -2.0531282 -2.0523903 -2.0522739 -1.0873708 -1.0820364 -1.0805646 -0.3571361 -0.2543525 0.1395951 0.1935187 0.2362522 0.2575130 0.2869462 0.3195494 0.3309447 0.4056694 0.4127490 0.4315283 0.4324445 0.4362234 0.5093105 0.5754874 0.6162005 0.7045023 0.7318053 0.8226607 0.8259087 0.8685490 0.9018803 0.9038744 0.9834996 1.0425395 1.0850609 1.1147935 1.1167715 1.1556668 1.1775031 1.3371577 1.3922622 1.4951917 1.5051126 1.5522166 1.5666245 1.6572547 1.6615695 1.7768510 1.8482361 1.8722697 1.9358545 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1087.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 228.875 Mflops Seclr4(Backtransform (CPU)) : 0.060 108.886 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.33333 0.90476 427 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241013 -3.4230690 -3.4208879 -3.4198650 -3.4182497 -3.4175383 -2.4778807 -2.0548540 -2.0547435 -2.0546846 -2.0546013 -2.0544746 -2.0536586 -2.0532252 -2.0531230 -2.0523942 -2.0523087 -1.0884247 -1.0820875 -1.0803790 -0.3447230 -0.2559577 0.1420714 0.1891412 0.2220359 0.2606926 0.2905696 0.3143421 0.3403512 0.4014855 0.4072967 0.4231156 0.4235055 0.4312574 0.5032596 0.5844814 0.6034213 0.6913770 0.7478200 0.8143632 0.8291194 0.8644463 0.8918854 0.9268915 0.9994752 1.0070512 1.0764234 1.1067145 1.1386097 1.1679201 1.2435233 1.3472908 1.3824351 1.4601012 1.5216352 1.5429807 1.5781529 1.6382997 1.7035030 1.8186010 1.8812675 1.9133081 1.9226033 1.9795502 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2153.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 469.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 99.033 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 4.1 K= 1.09524 0.38095 0.90476 428 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242136 -3.4220295 -3.4219414 -3.4197711 -3.4181427 -3.4176395 -2.4778030 -2.0548718 -2.0547688 -2.0547105 -2.0545804 -2.0544611 -2.0536297 -2.0531523 -2.0531071 -2.0523920 -2.0523165 -1.0892273 -1.0824541 -1.0801816 -0.3308387 -0.2577485 0.1364778 0.1925842 0.2109218 0.2641395 0.2943882 0.3123803 0.3490329 0.3901100 0.3996424 0.4161548 0.4203771 0.4285866 0.5001853 0.5769038 0.5935028 0.6738966 0.7528065 0.8038316 0.8444636 0.8724024 0.8815958 0.9178357 0.9955441 1.0114814 1.0702590 1.1238970 1.1767135 1.1926696 1.2915158 1.3076297 1.4178805 1.4331530 1.4928875 1.5766593 1.5995094 1.6408657 1.7623191 1.8189049 1.8690112 1.8895366 1.9358479 1.9714929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2093.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1256.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 281.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.42857 0.90476 429 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243285 -3.4230220 -3.4209682 -3.4196740 -3.4180329 -3.4177437 -2.4777241 -2.0549093 -2.0547811 -2.0547345 -2.0545420 -2.0544421 -2.0535901 -2.0530855 -2.0530797 -2.0523872 -2.0523212 -1.0897009 -1.0830932 -1.0799913 -0.3169178 -0.2595546 0.1302039 0.1850633 0.2173794 0.2668692 0.2945623 0.3160607 0.3543713 0.3753750 0.3928959 0.4132763 0.4172842 0.4303612 0.4956736 0.5646335 0.5827122 0.6488282 0.7487083 0.8048188 0.8368036 0.8793301 0.8868799 0.9070816 1.0035812 1.0281635 1.0728847 1.1447236 1.2039709 1.2255980 1.2432887 1.3441272 1.4337463 1.4551479 1.4920705 1.5964857 1.6185874 1.6840758 1.7386645 1.7925828 1.8351718 1.9120914 1.9511835 1.9639590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 355.528 Mflops Seclr4(Backtransform (CPU)) : 0.010 617.205 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.47619 0.90476 430 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244365 -3.4240336 -3.4199811 -3.4195829 -3.4179304 -3.4178411 -2.4776511 -2.0549425 -2.0547839 -2.0547343 -2.0545238 -2.0544176 -2.0535661 -2.0530542 -2.0530245 -2.0523809 -2.0523239 -1.0898081 -1.0839519 -1.0798249 -0.3044404 -0.2611797 0.1287607 0.1738862 0.2286870 0.2686276 0.2918809 0.3231312 0.3541900 0.3624038 0.3857184 0.4147398 0.4168929 0.4346420 0.4874570 0.5560348 0.5661670 0.6210407 0.7434220 0.8121268 0.8199911 0.8794470 0.8950770 0.9205919 1.0041014 1.0468076 1.0835857 1.1470338 1.1719424 1.2384934 1.2806183 1.3848599 1.4165873 1.5134065 1.5401613 1.6179124 1.6252145 1.6767147 1.7402963 1.7632912 1.7930466 1.8894286 1.9784959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 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) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2673.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1046.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 198.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.014 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 1.23810 0.52381 0.90476 431 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248852 -3.4245274 -3.4195065 -3.4191545 -3.4179230 -3.4178443 -2.4775903 -2.0549569 -2.0547847 -2.0547361 -2.0545108 -2.0543949 -2.0535558 -2.0530102 -2.0529819 -2.0523596 -2.0523231 -1.0895547 -1.0849620 -1.0796934 -0.2946359 -0.2624145 0.1337345 0.1650658 0.2338611 0.2710562 0.2888790 0.3288995 0.3500671 0.3538014 0.3776834 0.4145600 0.4247635 0.4402863 0.4793573 0.5417770 0.5490068 0.5994160 0.7432919 0.7974672 0.8450934 0.8817019 0.8982485 0.9297070 0.9988726 1.0459143 1.0701688 1.1426064 1.1592020 1.2792046 1.3168183 1.4028833 1.4422762 1.5597366 1.5840150 1.6065354 1.6446488 1.6824224 1.7315436 1.7434888 1.7914733 1.8602170 1.9645794 1.9948439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 618 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2622.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1123.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 288.721 Mflops Seclr4(Backtransform (CPU)) : 0.010 611.078 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 1.28571 0.57143 0.90476 432 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255002 -3.4245930 -3.4194511 -3.4185605 -3.4179816 -3.4177816 -2.4775468 -2.0549455 -2.0547795 -2.0547230 -2.0544881 -2.0543873 -2.0535436 -2.0530210 -2.0529940 -2.0523708 -2.0523405 -1.0889826 -1.0860496 -1.0796027 -0.2881841 -0.2631180 0.1436977 0.1592748 0.2298317 0.2754476 0.2865644 0.3300040 0.3453930 0.3514865 0.3695964 0.4168649 0.4325287 0.4475021 0.4761792 0.5152462 0.5388851 0.5867145 0.7502943 0.7932950 0.8736060 0.8903330 0.9008694 0.9298314 0.9816696 1.0225537 1.0310758 1.1551815 1.1882526 1.3159630 1.3418335 1.3951660 1.4844143 1.5777799 1.6008485 1.6302855 1.6422301 1.6898128 1.7175716 1.7659512 1.8172509 1.8533782 1.9176864 1.9456946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2005.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 261.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.220 76.032 Mflops Seclr4(Backtransform (CPU)) : 0.010 628.686 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 5.2 K= 1.33333 0.61905 0.90476 433 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258236 -3.4246273 -3.4194226 -3.4182510 -3.4180127 -3.4177493 -2.4775242 -2.0549468 -2.0547842 -2.0547275 -2.0544958 -2.0543949 -2.0535509 -2.0530338 -2.0529981 -2.0523963 -2.0523547 -1.0881673 -1.0871252 -1.0795574 -0.2851066 -0.2633625 0.1531987 0.1564252 0.2225813 0.2790600 0.2852337 0.3287330 0.3426962 0.3522346 0.3641358 0.4194358 0.4370574 0.4556158 0.4791481 0.4920166 0.5310224 0.5809802 0.7573514 0.7950632 0.8855311 0.9064022 0.9128520 0.9363114 0.9516342 0.9768120 1.0259805 1.1611684 1.2294638 1.3036955 1.3780399 1.3877969 1.5067464 1.5758276 1.6072687 1.6397461 1.6582154 1.6753638 1.7517883 1.7818111 1.8124901 1.8499191 1.9138862 1.9315443 1.9871579 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) : 0.4 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1830.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1525.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 430.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.23810 0.95238 434 MATRIX SIZE 650 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243822 -3.4243176 -3.4196266 -3.4195623 -3.4184276 -3.4173729 -2.4780151 -2.0548048 -2.0547445 -2.0546764 -2.0546151 -2.0545203 -2.0537067 -2.0533177 -2.0531841 -2.0524036 -2.0523393 -1.0862023 -1.0821553 -1.0807386 -0.3682614 -0.2527917 0.1304521 0.2058086 0.2454957 0.2550747 0.2892386 0.3223017 0.3257298 0.4089700 0.4133856 0.4410432 0.4422267 0.4425046 0.5196295 0.5608445 0.6253339 0.7114702 0.7222812 0.8204176 0.8327887 0.8776532 0.8916105 0.8955235 0.9629476 1.0682710 1.0894915 1.1020223 1.1312397 1.1398509 1.1563442 1.2973429 1.4223095 1.4805932 1.5331649 1.5559276 1.5625962 1.6273357 1.6955039 1.7404874 1.7983838 1.8065842 1.9303573 1.9953815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 546.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 192.047 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 1.04762 0.28571 0.95238 435 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244437 -3.4235109 -3.4204359 -3.4195164 -3.4183400 -3.4174532 -2.4779410 -2.0548266 -2.0547376 -2.0546649 -2.0546021 -2.0544779 -2.0536810 -2.0532566 -2.0531066 -2.0523790 -2.0523205 -1.0873410 -1.0822003 -1.0805386 -0.3565022 -0.2533696 0.1395383 0.1941229 0.2351952 0.2577364 0.2853716 0.3208416 0.3308746 0.4062889 0.4099856 0.4318900 0.4323374 0.4357858 0.5083451 0.5721818 0.6074239 0.7070518 0.7359344 0.8247088 0.8262916 0.8737597 0.8862437 0.9250600 0.9814485 1.0305650 1.0817705 1.1081703 1.1373542 1.1624970 1.1790475 1.3314316 1.3774081 1.4918379 1.5227291 1.5379474 1.5829544 1.6496092 1.6746890 1.7815792 1.8481704 1.8584524 1.9464525 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) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1197.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 202.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.410 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 1.09524 0.33333 0.95238 436 MATRIX SIZE 641 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245523 -3.4225183 -3.4214429 -3.4194275 -3.4182368 -3.4175485 -2.4778535 -2.0548795 -2.0547607 -2.0546924 -2.0545838 -2.0544625 -2.0536516 -2.0531904 -2.0531102 -2.0523951 -2.0523490 -1.0883296 -1.0825552 -1.0803111 -0.3424149 -0.2539981 0.1416608 0.1925002 0.2180735 0.2610430 0.2882225 0.3173311 0.3396173 0.3981425 0.4028950 0.4238516 0.4275572 0.4291130 0.5015897 0.5744916 0.5867361 0.6910594 0.7529779 0.8114724 0.8386099 0.8760490 0.8818399 0.9250400 0.9974176 1.0091724 1.0743057 1.1203052 1.1640573 1.1828413 1.2500785 1.3171397 1.3692100 1.4381957 1.5150837 1.5805606 1.5952150 1.6257732 1.7462165 1.8304615 1.8823087 1.8903333 1.9281957 1.9859099 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) : 0.5 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 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1219.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 313.208 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.38095 0.95238 437 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246685 -3.4225235 -3.4214570 -3.4193318 -3.4181267 -3.4176522 -2.4777604 -2.0548945 -2.0547646 -2.0547260 -2.0545628 -2.0544487 -2.0536106 -2.0531266 -2.0530864 -2.0523918 -2.0523379 -1.0890655 -1.0831736 -1.0800794 -0.3273214 -0.2546087 0.1357592 0.1964459 0.2064014 0.2640478 0.2932303 0.3163692 0.3468327 0.3838446 0.3957831 0.4177847 0.4214839 0.4295667 0.4957997 0.5666757 0.5727289 0.6673608 0.7562751 0.8046153 0.8486756 0.8715847 0.8865224 0.8979546 1.0168375 1.0290484 1.0714451 1.1408730 1.2054867 1.2087856 1.2563550 1.3165327 1.3982242 1.4150518 1.4905983 1.6026049 1.6131071 1.6638679 1.8116427 1.8273377 1.8666408 1.8849690 1.9335732 1.9638031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1232.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 382.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.42857 0.95238 438 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247830 -3.4235835 -3.4204225 -3.4192375 -3.4180192 -3.4177533 -2.4776701 -2.0549314 -2.0547814 -2.0547451 -2.0545151 -2.0544290 -2.0535679 -2.0530621 -2.0530419 -2.0523796 -2.0523150 -1.0894834 -1.0839985 -1.0798642 -0.3127294 -0.2551541 0.1302915 0.1810008 0.2198775 0.2660844 0.2948930 0.3210643 0.3502063 0.3695489 0.3876665 0.4157738 0.4165287 0.4327658 0.4873402 0.5568148 0.5618468 0.6356788 0.7532504 0.8124373 0.8217695 0.8757890 0.8911110 0.9027724 1.0299180 1.0471879 1.0824165 1.1565396 1.1925634 1.2353867 1.2518440 1.3595744 1.4061469 1.4575146 1.5029825 1.6213402 1.6265030 1.7237230 1.7495650 1.8188244 1.8285405 1.8815046 1.9742742 1.9880006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 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) : 2.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2699.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1157.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 323.961 Mflops Seclr4(Backtransform (CPU)) : 0.080 76.658 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 1.3 K= 1.23810 0.47619 0.95238 439 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248853 -3.4245273 -3.4195068 -3.4191544 -3.4179235 -3.4178437 -2.4775904 -2.0549641 -2.0547983 -2.0547538 -2.0545129 -2.0543994 -2.0535505 -2.0530099 -2.0529932 -2.0523518 -2.0523028 -1.0895563 -1.0849621 -1.0796829 -0.3001069 -0.2555990 0.1298474 0.1674429 0.2318489 0.2676111 0.2928609 0.3299684 0.3488212 0.3578463 0.3786205 0.4126173 0.4208118 0.4368825 0.4771594 0.5453962 0.5501850 0.6044600 0.7515436 0.7997280 0.8331324 0.8783102 0.8918630 0.9179128 1.0226121 1.0509692 1.0847778 1.1565827 1.1645624 1.2713434 1.2881715 1.3997157 1.4152716 1.5301406 1.5438915 1.6422229 1.6506150 1.6837117 1.7679789 1.7775905 1.7830401 1.8623045 1.9793770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2673.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 422.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 165.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.014 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 1.28571 0.52381 0.95238 440 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252705 -3.4249655 -3.4190887 -3.4187897 -3.4179144 -3.4178480 -2.4775282 -2.0549732 -2.0547935 -2.0547533 -2.0544991 -2.0544026 -2.0535449 -2.0529976 -2.0529798 -2.0523925 -2.0523394 -1.0892973 -1.0859926 -1.0795464 -0.2905893 -0.2559131 0.1348814 0.1576616 0.2358076 0.2708289 0.2900213 0.3365261 0.3448079 0.3516803 0.3692412 0.4134044 0.4282728 0.4421593 0.4690209 0.5223439 0.5413902 0.5832011 0.7564458 0.7917771 0.8624386 0.8838806 0.8926924 0.9244835 1.0050159 1.0313138 1.0411863 1.1634858 1.1907078 1.3020133 1.3332788 1.4106021 1.4595128 1.5788235 1.6064577 1.6248514 1.6753224 1.6933714 1.7141626 1.7379338 1.8179336 1.8527893 1.9580364 1.9943969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 620 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.030 2648.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1588.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 418.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 615.040 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.33333 0.57143 0.95238 441 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257456 -3.4250165 -3.4190470 -3.4183336 -3.4179595 -3.4177994 -2.4774888 -2.0549540 -2.0547704 -2.0547386 -2.0544858 -2.0544023 -2.0535408 -2.0530169 -2.0529784 -2.0524230 -2.0523443 -1.0887487 -1.0870133 -1.0794622 -0.2847846 -0.2560847 0.1424407 0.1518332 0.2323652 0.2753126 0.2878843 0.3360151 0.3412168 0.3529476 0.3616280 0.4174645 0.4353228 0.4502647 0.4648267 0.4950551 0.5330468 0.5730069 0.7634772 0.7964313 0.8830617 0.8985089 0.9021507 0.9247756 0.9705191 0.9891716 1.0218607 1.1699896 1.2286978 1.3150655 1.3931246 1.3964285 1.5015100 1.6026762 1.6154141 1.6422048 1.6565698 1.6714808 1.7349981 1.7769417 1.8193505 1.8717032 1.9298267 1.9469206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1415.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 246.812 Mflops Seclr4(Backtransform (CPU)) : 0.010 628.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.38095 0.61905 0.95238 442 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259096 -3.4250339 -3.4190328 -3.4181781 -3.4179753 -3.4177826 -2.4774752 -2.0549635 -2.0547721 -2.0547392 -2.0544775 -2.0543976 -2.0535482 -2.0530042 -2.0529947 -2.0524443 -2.0523662 -1.0880642 -1.0878571 -1.0794339 -0.2828511 -0.2561353 0.1463506 0.1498973 0.2295058 0.2773501 0.2870974 0.3348515 0.3398892 0.3543252 0.3586000 0.4199094 0.4383910 0.4574883 0.4679153 0.4752187 0.5294714 0.5700872 0.7656471 0.8027521 0.8837785 0.9027807 0.9285388 0.9377315 0.9475195 0.9480333 1.0186663 1.1727668 1.2460325 1.3263430 1.3736721 1.4316699 1.5161863 1.5977453 1.6172237 1.6340193 1.6363082 1.6904587 1.7795311 1.7920027 1.8036704 1.8834667 1.9166207 1.9455985 1.9676452 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2257.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1231.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 451.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.120 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.19048 1.00000 443 MATRIX SIZE 647 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4246705 -3.4246256 -3.4193089 -3.4192655 -3.4184971 -3.4173096 -2.4780782 -2.0547871 -2.0547484 -2.0546419 -2.0546130 -2.0545168 -2.0537337 -2.0533330 -2.0531818 -2.0523664 -2.0523327 -1.0850526 -1.0822702 -1.0809108 -0.3778837 -0.2523757 0.1203343 0.2195780 0.2470613 0.2533442 0.3009320 0.3148854 0.3310590 0.4103770 0.4144660 0.4486372 0.4506979 0.4524581 0.5361426 0.5466358 0.6364041 0.6951240 0.7360410 0.8086248 0.8380226 0.8781634 0.8832741 0.8835436 0.9439806 1.0404220 1.0898229 1.1178677 1.1350591 1.1609754 1.1717745 1.2695906 1.4472592 1.4674731 1.5274050 1.5353085 1.5749574 1.6290042 1.7089141 1.7170284 1.7491086 1.7694345 1.9208449 1.9407970 1.9764180 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) : 0.5 Wall Time for VxV (hns) : 0.0 63 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)) : 2.320 154.216 Mflops Seclr4(Backtransform (CPU)) : 0.440 14.892 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 3.0 K= 1.04762 0.23810 1.00000 444 MATRIX SIZE 645 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4247312 -3.4239193 -3.4200196 -3.4192210 -3.4184205 -3.4173795 -2.4780056 -2.0547967 -2.0547360 -2.0546572 -2.0546059 -2.0545016 -2.0537095 -2.0532883 -2.0531749 -2.0523820 -2.0523024 -1.0861758 -1.0823210 -1.0807134 -0.3673446 -0.2522373 0.1311725 0.2050453 0.2459837 0.2555229 0.2863169 0.3224046 0.3268563 0.4091968 0.4121584 0.4398407 0.4407228 0.4437316 0.5194813 0.5576782 0.6152475 0.7214366 0.7215383 0.8196754 0.8334616 0.8772174 0.8803138 0.9156915 0.9647448 1.0585700 1.0907900 1.0917682 1.1304444 1.1576988 1.1639078 1.2909059 1.4056940 1.5100501 1.5107978 1.5330302 1.5961774 1.6440852 1.6869896 1.7418693 1.7947243 1.7973687 1.9439808 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) : 0.2 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1139.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 218.453 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.560 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.28571 1.00000 445 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4248328 -3.4229942 -3.4209561 -3.4191393 -3.4183244 -3.4174659 -2.4779136 -2.0548467 -2.0547437 -2.0546790 -2.0545826 -2.0544718 -2.0536407 -2.0532252 -2.0531079 -2.0523884 -2.0523139 -1.0872556 -1.0826748 -1.0804698 -0.3537603 -0.2519648 0.1408559 0.1939045 0.2337250 0.2586556 0.2814580 0.3231805 0.3307246 0.4053404 0.4056902 0.4317942 0.4319667 0.4351741 0.5081066 0.5621687 0.5906895 0.7060010 0.7474740 0.8215674 0.8296063 0.8734079 0.8831197 0.9347676 0.9859857 1.0202177 1.0831919 1.1110344 1.1669799 1.1789179 1.1858614 1.3057045 1.3621814 1.4545176 1.5243580 1.5760333 1.6006844 1.6384597 1.7213652 1.7852646 1.8317767 1.8492959 1.9777147 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) : 0.3 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) : 1.2 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)) : 0.740 350.938 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 501.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.33333 1.00000 446 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4249482 -3.4220124 -3.4219568 -3.4190470 -3.4182161 -3.4175670 -2.4778107 -2.0549029 -2.0547606 -2.0546959 -2.0545776 -2.0544617 -2.0536254 -2.0531532 -2.0530793 -2.0523882 -2.0523301 -1.0881801 -1.0832847 -1.0802076 -0.3382952 -0.2515371 0.1414156 0.1958567 0.2128613 0.2618970 0.2868706 0.3199735 0.3386595 0.3926355 0.3994113 0.4241924 0.4250519 0.4313872 0.4996560 0.5606349 0.5708869 0.6848755 0.7598929 0.8087028 0.8463532 0.8677342 0.8867922 0.9012073 1.0121815 1.0395423 1.0796968 1.1326421 1.1917287 1.2029404 1.2600814 1.2763107 1.3570391 1.4076387 1.5044755 1.6131438 1.6166941 1.6480869 1.8016351 1.8248811 1.8730409 1.8856493 1.9397094 1.9585959 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) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1334.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 490.118 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.19048 0.38095 1.00000 447 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250667 -3.4230961 -3.4208983 -3.4189526 -3.4181053 -3.4176698 -2.4777062 -2.0549118 -2.0547707 -2.0547289 -2.0545271 -2.0544247 -2.0536035 -2.0531112 -2.0530493 -2.0523760 -2.0523418 -1.0888594 -1.0840876 -1.0799507 -0.3223872 -0.2509790 0.1349797 0.1915935 0.2093332 0.2645458 0.2939486 0.3195815 0.3444685 0.3781780 0.3909758 0.4169654 0.4193507 0.4328609 0.4903533 0.5550360 0.5583002 0.6535033 0.7616236 0.8082057 0.8346130 0.8658486 0.8866066 0.8903441 1.0419463 1.0628511 1.0850868 1.1541389 1.2153849 1.2308090 1.2314558 1.3265621 1.3710280 1.4014341 1.4991216 1.6205427 1.6328927 1.7146673 1.8352009 1.8482942 1.8535967 1.8642336 1.9548218 1.9608328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1238.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 569.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.577 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.42857 1.00000 448 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251773 -3.4241113 -3.4199136 -3.4188650 -3.4180025 -3.4177658 -2.4776093 -2.0549484 -2.0547847 -2.0547722 -2.0545088 -2.0544152 -2.0535421 -2.0530287 -2.0530073 -2.0523810 -2.0523314 -1.0892386 -1.0850145 -1.0797218 -0.3076073 -0.2503601 0.1301875 0.1732291 0.2248080 0.2663110 0.2958791 0.3264213 0.3463888 0.3649119 0.3811925 0.4108685 0.4191402 0.4356169 0.4790360 0.5461496 0.5508410 0.6164556 0.7603610 0.8037363 0.8225230 0.8727428 0.8841141 0.9051227 1.0515239 1.0579296 1.1007506 1.1655395 1.1791489 1.2542348 1.2655484 1.3704105 1.3931284 1.4638833 1.5170904 1.6398795 1.6597849 1.7505787 1.7777672 1.8035540 1.8349136 1.8582695 1.9698351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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) : 0.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1185.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 168.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 311.567 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 1.28571 0.47619 1.00000 449 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252706 -3.4249659 -3.4190897 -3.4187906 -3.4179159 -3.4178474 -2.4775283 -2.0549889 -2.0548034 -2.0547795 -2.0545033 -2.0544103 -2.0535482 -2.0529885 -2.0529852 -2.0523931 -2.0523635 -1.0892994 -1.0859928 -1.0795377 -0.2954043 -0.2497794 0.1302572 0.1590134 0.2360178 0.2681483 0.2934985 0.3376360 0.3444453 0.3545745 0.3707842 0.4088851 0.4235763 0.4390119 0.4681019 0.5309763 0.5435938 0.5845125 0.7626676 0.7889758 0.8480517 0.8807797 0.8812840 0.9178322 1.0312040 1.0441363 1.0616527 1.1715709 1.1975742 1.2736800 1.3194893 1.4198393 1.4202417 1.5480427 1.5489645 1.6709262 1.6906860 1.6927046 1.7434462 1.7740219 1.8141009 1.8593614 1.9560985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 447.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 143.931 Mflops Seclr4(Backtransform (CPU)) : 0.440 14.114 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 3.2 K= 1.33333 0.52381 1.00000 450 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255825 -3.4253376 -3.4187369 -3.4184955 -3.4179057 -3.4178530 -2.4774702 -2.0549605 -2.0548133 -2.0547719 -2.0544893 -2.0544194 -2.0535460 -2.0529849 -2.0529669 -2.0524221 -2.0523500 -1.0890569 -1.0869511 -1.0794092 -0.2868361 -0.2493312 0.1343678 0.1494377 0.2393201 0.2717383 0.2906069 0.3409701 0.3430273 0.3516926 0.3613219 0.4129953 0.4307134 0.4438950 0.4592321 0.5054415 0.5355524 0.5671044 0.7680003 0.7918197 0.8772667 0.8835262 0.8915206 0.9229550 0.9934453 1.0083473 1.0267648 1.1788180 1.2248338 1.3015808 1.3884811 1.4247510 1.4730039 1.5844182 1.6294883 1.6424161 1.6806688 1.6928383 1.7207916 1.7532369 1.8184544 1.8830104 1.9559123 1.9822490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.030 2673.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1002.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 196.844 Mflops Seclr4(Backtransform (CPU)) : 0.010 628.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 1.38095 0.57143 1.00000 451 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259063 -3.4253727 -3.4187084 -3.4181884 -3.4179365 -3.4178190 -2.4774400 -2.0549740 -2.0547605 -2.0547570 -2.0544732 -2.0543898 -2.0535434 -2.0529864 -2.0529693 -2.0524464 -2.0523861 -1.0885528 -1.0878203 -1.0793431 -0.2824587 -0.2490880 0.1386734 0.1446405 0.2378824 0.2751049 0.2888633 0.3386138 0.3406754 0.3551038 0.3554575 0.4197756 0.4376371 0.4525920 0.4546472 0.4767919 0.5300499 0.5609431 0.7690537 0.8068381 0.8773222 0.8996733 0.9216916 0.9271217 0.9504808 0.9652738 1.0158206 1.1836327 1.2364295 1.3424265 1.3995541 1.4551098 1.5092129 1.6108634 1.6237310 1.6265263 1.6429751 1.6911298 1.7690674 1.7931075 1.8057893 1.9143418 1.9247364 1.9633553 1.9704739 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) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.3 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 542.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 485.410 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.540 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.28571 0.28571 452 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257009 -3.4231600 -3.4208382 -3.4183350 -3.4181672 -3.4176076 -2.4776910 -2.0549067 -2.0548453 -2.0546425 -2.0545511 -2.0544202 -2.0536194 -2.0531078 -2.0530166 -2.0523718 -2.0523549 -1.0867809 -1.0862678 -1.0799368 -0.3237944 -0.2490233 0.1464290 0.1946901 0.2032265 0.2683350 0.2902980 0.3184490 0.3356780 0.3816330 0.3844463 0.4193093 0.4253295 0.4351267 0.4950740 0.5370833 0.5591665 0.6276643 0.7857187 0.8075347 0.8194879 0.8477805 0.8819621 0.8928209 1.0493071 1.0802859 1.1339899 1.1829413 1.2138441 1.2352125 1.2664988 1.2970873 1.3159289 1.3206518 1.6116851 1.6166565 1.6923204 1.7311690 1.7669162 1.7774972 1.8484665 1.9232776 1.9646432 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) : 0.1 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)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 670.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 167.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.5 K= 0.33333 0.33333 0.28571 453 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258140 -3.4241778 -3.4198563 -3.4182495 -3.4180634 -3.4177034 -2.4775737 -2.0549585 -2.0548728 -2.0546664 -2.0545628 -2.0544117 -2.0536114 -2.0530635 -2.0530067 -2.0523927 -2.0523587 -1.0875274 -1.0871184 -1.0796485 -0.3078461 -0.2449488 0.1374852 0.1704466 0.2201241 0.2713632 0.2953052 0.3241707 0.3395977 0.3714135 0.3723477 0.4088143 0.4212623 0.4366618 0.4786025 0.5366649 0.5522929 0.5881432 0.7909290 0.8031814 0.8216302 0.8333061 0.8855215 0.9042514 1.0494962 1.0611133 1.1115851 1.2178696 1.2376195 1.2866264 1.2914007 1.2967997 1.3460912 1.3777612 1.6016227 1.6762124 1.7209581 1.7290677 1.7511374 1.8100461 1.9104999 1.9199999 1.9753582 1.9897453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1207.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 307.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.38095 0.38095 0.28571 454 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259096 -3.4250350 -3.4190323 -3.4181773 -3.4179760 -3.4177830 -2.4774754 -2.0549857 -2.0549157 -2.0546715 -2.0545195 -2.0543909 -2.0535923 -2.0530316 -2.0529833 -2.0524400 -2.0523516 -1.0880922 -1.0878326 -1.0794136 -0.2947195 -0.2408350 0.1312735 0.1514259 0.2363729 0.2735874 0.2927267 0.3368881 0.3408883 0.3623908 0.3628371 0.4038723 0.4203617 0.4383130 0.4639068 0.5362261 0.5407255 0.5505132 0.7844244 0.8025815 0.8359193 0.8430914 0.8926708 0.9146381 1.0178707 1.0344514 1.0689360 1.2299967 1.2478108 1.3056027 1.3462153 1.3543740 1.4071661 1.4627177 1.6002485 1.6738826 1.7435326 1.7568095 1.7702702 1.7967886 1.8555301 1.9232645 1.9460183 1.9980802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2686.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1099.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 204.054 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.503 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.42857 0.42857 0.28571 455 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259775 -3.4256530 -3.4184402 -3.4181242 -3.4179132 -3.4178407 -2.4774049 -2.0549792 -2.0549140 -2.0546447 -2.0545135 -2.0543876 -2.0535701 -2.0529640 -2.0529167 -2.0524176 -2.0523984 -1.0884651 -1.0883465 -1.0792491 -0.2856993 -0.2372078 0.1284558 0.1383706 0.2485139 0.2749622 0.2893805 0.3387847 0.3483023 0.3553708 0.3555520 0.4100333 0.4225808 0.4396275 0.4513040 0.5072762 0.5358607 0.5368422 0.7813801 0.8122856 0.8487932 0.8634021 0.9042020 0.9235883 0.9725435 1.0072444 1.0239465 1.2320111 1.2525606 1.3402514 1.3901545 1.4255804 1.4741264 1.5546503 1.6035504 1.6393355 1.7155923 1.7576793 1.7867142 1.8037386 1.8271675 1.8854818 1.9210766 1.9762110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 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) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2015.036 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1343.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 176.178 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 2.1 K= 0.47619 0.47619 0.28571 456 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260131 -3.4259769 -3.4181335 -3.4180973 -3.4178805 -3.4178715 -2.4773681 -2.0550116 -2.0549383 -2.0546448 -2.0545191 -2.0543834 -2.0535691 -2.0529160 -2.0529032 -2.0524468 -2.0524382 -1.0886495 -1.0886157 -1.0791646 -0.2812301 -0.2349917 0.1277452 0.1317340 0.2547558 0.2755931 0.2875522 0.3381306 0.3491141 0.3517346 0.3536910 0.4260916 0.4266626 0.4403377 0.4420463 0.4761592 0.5314324 0.5356534 0.7811433 0.8299012 0.8511452 0.8799169 0.9158019 0.9373091 0.9433121 0.9799274 0.9873097 1.2335533 1.2547639 1.3744959 1.3994484 1.4917710 1.5314444 1.6079090 1.6345438 1.6387432 1.6533341 1.6951226 1.7369085 1.8185258 1.8550310 1.8915183 1.9330563 1.9807076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 643 allocate HS 3.2 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 643 128 allocate hpanel 0.6 MB dimensions 643 128 allocate spanelus 0.6 MB dimensions 643 128 allocate slen 0.6 MB dimensions 643 128 allocate x2 0.6 MB dimensions 643 128 allocate legendre 8.2 MB dimensions 643 13 128 allocate al,bl (row) 0.2 MB dimensions 643 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 643 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 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) : 1.2 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)) : 0.620 428.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 196.924 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 1.00000 1.00000 0.28571 457 MATRIX SIZE 643 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252046 -3.4252046 -3.4187128 -3.4187128 -3.4186270 -3.4171880 -2.4782154 -2.0547271 -2.0547271 -2.0546198 -2.0546198 -2.0545619 -2.0536034 -2.0532845 -2.0532222 -2.0524589 -2.0522013 -1.0825204 -1.0825204 -1.0813329 -0.3914743 -0.2630956 0.1099862 0.2372902 0.2513714 0.2513714 0.3007026 0.3398104 0.3398104 0.4141400 0.4145516 0.4628372 0.4824053 0.4824053 0.5102730 0.6227022 0.6702822 0.6702822 0.6977892 0.7464484 0.8420752 0.8452984 0.8892354 0.8892354 0.8912103 0.9127950 1.0979012 1.1334321 1.1334321 1.2516469 1.3153321 1.3153321 1.3833784 1.4758237 1.5038856 1.5038856 1.5582337 1.5662574 1.6054529 1.7548558 1.7689587 1.7962986 1.7962986 1.8956303 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) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1158.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 274.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.540 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.28571 0.33333 458 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257183 -3.4236790 -3.4203362 -3.4183311 -3.4181096 -3.4176611 -2.4776321 -2.0549238 -2.0548843 -2.0546427 -2.0545605 -2.0544147 -2.0536140 -2.0530863 -2.0530078 -2.0523846 -2.0523684 -1.0875741 -1.0862906 -1.0797941 -0.3142393 -0.2491065 0.1436488 0.1802073 0.2121986 0.2706516 0.2938122 0.3187278 0.3388627 0.3729024 0.3795625 0.4168327 0.4226338 0.4358138 0.4883102 0.5369059 0.5595327 0.6014054 0.7874423 0.8086723 0.8227036 0.8368152 0.8878239 0.9000873 1.0339381 1.0723712 1.1237656 1.1881450 1.2383513 1.2502404 1.2740957 1.3158386 1.3352992 1.3589539 1.5958627 1.6590299 1.7013943 1.7328140 1.7404869 1.7937744 1.8776442 1.9115097 1.9741345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1328.610 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 358.065 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.546 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.33333 0.33333 459 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258232 -3.4246270 -3.4194236 -3.4182516 -3.4180126 -3.4177500 -2.4775244 -2.0549590 -2.0549163 -2.0546373 -2.0545651 -2.0543802 -2.0535951 -2.0530445 -2.0529947 -2.0523959 -2.0523795 -1.0881765 -1.0871213 -1.0795316 -0.2998980 -0.2446673 0.1355785 0.1595744 0.2286098 0.2732984 0.2930529 0.3301197 0.3409972 0.3636613 0.3688522 0.4082316 0.4205650 0.4375311 0.4723965 0.5351273 0.5493396 0.5654773 0.7935563 0.8040248 0.8239884 0.8361626 0.8935725 0.9103737 1.0170779 1.0511618 1.0912449 1.2152291 1.2577917 1.2814218 1.3139565 1.3369714 1.3830858 1.4305061 1.6020966 1.6807096 1.7133737 1.7378548 1.7606910 1.8061864 1.8646782 1.9311934 1.9808248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 893.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 225.268 Mflops Seclr4(Backtransform (CPU)) : 0.520 12.212 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.38095 0.33333 460 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259061 -3.4253739 -3.4187081 -3.4181871 -3.4179370 -3.4178192 -2.4774401 -2.0549843 -2.0549334 -2.0546307 -2.0545342 -2.0543971 -2.0535894 -2.0529963 -2.0529684 -2.0524381 -2.0524021 -1.0885586 -1.0878165 -1.0793319 -0.2892216 -0.2402683 0.1309295 0.1439859 0.2427803 0.2751122 0.2895328 0.3391303 0.3440427 0.3565125 0.3602107 0.4071499 0.4220553 0.4391918 0.4583517 0.5197335 0.5380544 0.5441055 0.7877508 0.8090801 0.8403681 0.8496740 0.9010425 0.9197391 0.9815106 1.0201970 1.0502859 1.2292147 1.2690438 1.3113195 1.3513425 1.4074321 1.4337740 1.5167496 1.6057824 1.6487788 1.7476789 1.7609445 1.7628732 1.7921963 1.8285685 1.9117614 1.9507754 1.9989192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.8 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2005.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1203.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 501.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 309.507 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 0.47619 0.42857 0.33333 461 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259585 -3.4258498 -3.4182525 -3.4181461 -3.4178888 -3.4178640 -2.4773864 -2.0549827 -2.0549350 -2.0546336 -2.0545255 -2.0543828 -2.0535726 -2.0529428 -2.0529091 -2.0524395 -2.0524061 -1.0887103 -1.0883295 -1.0792074 -0.2829270 -0.2367987 0.1291488 0.1343847 0.2516994 0.2763672 0.2869270 0.3383740 0.3499841 0.3519570 0.3544658 0.4167246 0.4265339 0.4407276 0.4466510 0.4887655 0.5341916 0.5371540 0.7869420 0.8222464 0.8482873 0.8699716 0.9120105 0.9286976 0.9465404 0.9915847 1.0095241 1.2359597 1.2738303 1.3437534 1.3821799 1.4629570 1.4954221 1.5983559 1.6073632 1.6424449 1.6823866 1.7196367 1.7723055 1.8034654 1.8665367 1.8808563 1.9267832 1.9871961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1336.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 525.993 Mflops Seclr4(Backtransform (CPU)) : 0.010 628.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.47619 0.33333 462 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260132 -3.4259764 -3.4181321 -3.4180977 -3.4178805 -3.4178720 -2.4773681 -2.0550259 -2.0549403 -2.0546263 -2.0545238 -2.0543838 -2.0536035 -2.0529174 -2.0529026 -2.0524471 -2.0524179 -1.0886356 -1.0886290 -1.0791656 -0.2808927 -0.2354539 0.1288084 0.1311413 0.2545550 0.2769465 0.2860185 0.3379851 0.3493147 0.3503756 0.3542686 0.4277563 0.4285085 0.4402805 0.4430080 0.4708288 0.5313029 0.5365942 0.7870556 0.8349174 0.8502051 0.8715884 0.9178938 0.9347417 0.9506836 0.9596243 0.9935642 1.2381032 1.2751840 1.3683386 1.3790697 1.4982193 1.5222752 1.6231677 1.6261055 1.6502946 1.6533408 1.7059078 1.7118277 1.8344836 1.8537777 1.9040311 1.9360388 1.9932483 1.9958946 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)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1180.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 220.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.95238 0.33333 463 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251694 -3.4251657 -3.4187515 -3.4187477 -3.4186187 -3.4171956 -2.4782056 -2.0547398 -2.0547134 -2.0546142 -2.0546071 -2.0545327 -2.0536099 -2.0533095 -2.0531792 -2.0523648 -2.0522231 -1.0826981 -1.0825019 -1.0813204 -0.3886355 -0.2660433 0.1147464 0.2371687 0.2501653 0.2516552 0.3016355 0.3358688 0.3385770 0.4132823 0.4164723 0.4619600 0.4791955 0.4793239 0.5140176 0.6161395 0.6661259 0.6699794 0.7003318 0.7498074 0.8380669 0.8431452 0.8904554 0.8950367 0.9009969 0.9218862 1.0891299 1.1192496 1.1199562 1.2607927 1.3179340 1.3225285 1.3737406 1.4718442 1.5162771 1.5179994 1.5765728 1.5881651 1.5991942 1.7336518 1.7728752 1.7769831 1.8016749 1.9191492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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) : 0.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 273.471 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 235.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 623.135 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.38095 0.28571 0.38095 464 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256510 -3.4241605 -3.4198709 -3.4184065 -3.4180468 -3.4177190 -2.4775827 -2.0549334 -2.0548999 -2.0546117 -2.0545631 -2.0543854 -2.0535796 -2.0530604 -2.0530072 -2.0523755 -2.0523612 -1.0883901 -1.0861562 -1.0796733 -0.3051685 -0.2499653 0.1410207 0.1667752 0.2221692 0.2726710 0.2930419 0.3231787 0.3420715 0.3644432 0.3761466 0.4148243 0.4212083 0.4364771 0.4828680 0.5357783 0.5586229 0.5793979 0.7894481 0.8098139 0.8243697 0.8345064 0.8960259 0.9089145 1.0047968 1.0708694 1.1069386 1.1825001 1.2372370 1.2530274 1.3085756 1.3300579 1.3879521 1.4126980 1.5827657 1.6669896 1.6908066 1.7205903 1.7617113 1.8092742 1.8560112 1.9035836 1.9804543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1309.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 377.058 Mflops Seclr4(Backtransform (CPU)) : 0.020 311.567 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.42857 0.33333 0.38095 465 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257454 -3.4250175 -3.4190471 -3.4183340 -3.4179603 -3.4177995 -2.4774889 -2.0549622 -2.0549292 -2.0546201 -2.0545858 -2.0543963 -2.0535696 -2.0530034 -2.0529812 -2.0524002 -2.0523618 -1.0887527 -1.0870126 -1.0794478 -0.2933545 -0.2452046 0.1349790 0.1505125 0.2362772 0.2746283 0.2897938 0.3362614 0.3422439 0.3568880 0.3663101 0.4085290 0.4224571 0.4384213 0.4676376 0.5256940 0.5451337 0.5559484 0.7953769 0.8058119 0.8272823 0.8448406 0.9030046 0.9160569 0.9801501 1.0422131 1.0764478 1.2084352 1.2661930 1.2795157 1.3338722 1.3750545 1.4239022 1.4914535 1.5963601 1.6544785 1.7255189 1.7344383 1.7639453 1.7813650 1.8361677 1.9329891 1.9876043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 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)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 122.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.47619 0.38095 0.38095 466 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258139 -3.4256354 -3.4184555 -3.4182812 -3.4178977 -3.4178575 -2.4774216 -2.0549860 -2.0549432 -2.0546311 -2.0545427 -2.0543959 -2.0535876 -2.0529680 -2.0529503 -2.0524323 -2.0524177 -1.0888557 -1.0877541 -1.0792900 -0.2857246 -0.2406937 0.1322580 0.1389598 0.2466072 0.2762743 0.2867695 0.3392039 0.3478078 0.3518239 0.3584870 0.4102132 0.4267344 0.4405225 0.4544931 0.5018838 0.5381810 0.5435655 0.7921494 0.8145662 0.8392698 0.8636543 0.9092208 0.9220182 0.9480332 1.0110650 1.0391733 1.2246352 1.2909883 1.3128644 1.3516099 1.4451219 1.4495602 1.5691002 1.5928481 1.6560169 1.7121966 1.7270625 1.7688298 1.7764154 1.8587836 1.9012215 1.9555905 1.9984225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1449.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 547.760 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.42857 0.38095 467 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259590 -3.4258497 -3.4182536 -3.4181470 -3.4178886 -3.4178650 -2.4773865 -2.0550046 -2.0549562 -2.0546325 -2.0545391 -2.0543918 -2.0535970 -2.0529484 -2.0529206 -2.0524518 -2.0524246 -1.0887092 -1.0883313 -1.0792092 -0.2821609 -0.2378382 0.1315756 0.1330115 0.2512058 0.2782326 0.2847540 0.3380887 0.3488481 0.3512515 0.3549375 0.4201440 0.4288448 0.4409486 0.4476452 0.4805544 0.5328078 0.5400104 0.7923145 0.8295501 0.8461651 0.8676938 0.9160673 0.9270844 0.9399407 0.9757493 1.0152648 1.2320496 1.3000809 1.3428288 1.3660577 1.4696551 1.4892955 1.5891584 1.6251389 1.6613717 1.6782818 1.7008270 1.7610364 1.8157125 1.8729676 1.8929238 1.9202100 1.9890130 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) : 0.6 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) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1134.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 239.924 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.90476 0.38095 468 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250670 -3.4250552 -3.4188663 -3.4188535 -3.4185934 -3.4172184 -2.4781775 -2.0547599 -2.0547355 -2.0546057 -2.0545858 -2.0545166 -2.0536279 -2.0533259 -2.0531772 -2.0523705 -2.0523015 -1.0832159 -1.0824515 -1.0812557 -0.3833062 -0.2687404 0.1219621 0.2351331 0.2487402 0.2523513 0.3043427 0.3251440 0.3357936 0.4114754 0.4194275 0.4593056 0.4716281 0.4718669 0.5223957 0.5987198 0.6635842 0.6672549 0.7046070 0.7672713 0.8242426 0.8448529 0.8923270 0.8933825 0.9208121 0.9500132 1.0742573 1.1063160 1.1129447 1.2633469 1.3024099 1.3230536 1.3685923 1.4641913 1.5272469 1.5429830 1.5879228 1.6158399 1.6225444 1.6929813 1.7597195 1.7964469 1.8262893 1.9554047 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) : 0.0 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)) : 0.190 1386.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 344.281 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.95238 0.38095 469 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252215 -3.4250438 -3.4188744 -3.4186991 -3.4186103 -3.4172034 -2.4781959 -2.0547543 -2.0547346 -2.0546030 -2.0545984 -2.0545230 -2.0536176 -2.0533343 -2.0531863 -2.0523378 -2.0522554 -1.0827048 -1.0826558 -1.0813090 -0.3855851 -0.2692649 0.1196854 0.2365724 0.2493571 0.2523008 0.3024846 0.3314217 0.3376214 0.4128527 0.4181568 0.4611007 0.4745997 0.4789093 0.5162969 0.6143778 0.6483171 0.6869290 0.6929915 0.7546384 0.8327155 0.8455985 0.8893300 0.8976476 0.9136177 0.9292285 1.0785770 1.0987056 1.1187162 1.2685608 1.3099292 1.3442357 1.3649310 1.4699583 1.5236996 1.5359861 1.5819646 1.5923528 1.6158989 1.7066574 1.7670964 1.7941594 1.7989537 1.9333637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1651.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1179.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 211.686 Mflops Seclr4(Backtransform (CPU)) : 0.010 621.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.28571 0.42857 470 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255011 -3.4245926 -3.4194517 -3.4185608 -3.4179817 -3.4177822 -2.4775470 -2.0549427 -2.0549124 -2.0546090 -2.0545896 -2.0544083 -2.0535683 -2.0530177 -2.0529951 -2.0523743 -2.0523509 -1.0889859 -1.0860497 -1.0795869 -0.2976961 -0.2513662 0.1397080 0.1559084 0.2309593 0.2743940 0.2898771 0.3294353 0.3445121 0.3575074 0.3736294 0.4125538 0.4224640 0.4368913 0.4792136 0.5308425 0.5548002 0.5683053 0.7915835 0.8087040 0.8244585 0.8407649 0.9044214 0.9188476 0.9756461 1.0638235 1.0960551 1.1766538 1.2294954 1.2529630 1.3377387 1.3540214 1.4351014 1.4712159 1.5777427 1.6476188 1.6770268 1.7260173 1.7673258 1.7703087 1.8398251 1.9325253 1.9589384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 289.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 235.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 623.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 0.47619 0.33333 0.42857 471 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255829 -3.4253380 -3.4187363 -3.4184973 -3.4179065 -3.4178525 -2.4774703 -2.0549622 -2.0549374 -2.0546219 -2.0545638 -2.0544042 -2.0535853 -2.0529763 -2.0529708 -2.0524371 -2.0523945 -1.0890579 -1.0869518 -1.0794047 -0.2893064 -0.2461562 0.1363440 0.1441907 0.2409928 0.2756042 0.2870447 0.3398607 0.3439981 0.3518980 0.3646683 0.4087794 0.4262062 0.4392498 0.4650894 0.5131232 0.5440700 0.5541467 0.7969989 0.8072492 0.8282759 0.8572763 0.9103280 0.9219307 0.9492552 1.0341633 1.0685657 1.2036996 1.2660866 1.2827447 1.3477197 1.4002495 1.4521484 1.5437433 1.5802318 1.6637179 1.7078439 1.7182908 1.7353415 1.7597080 1.8636921 1.9179013 1.9907986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 427.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 185.523 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.577 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.6, HORB = 0.0, DIAG = 2.4 K= 0.52381 0.38095 0.42857 472 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258144 -3.4256350 -3.4184566 -3.4182804 -3.4178972 -3.4178587 -2.4774216 -2.0549780 -2.0549532 -2.0546320 -2.0545532 -2.0543884 -2.0535851 -2.0529577 -2.0529485 -2.0524410 -2.0524118 -1.0888554 -1.0877542 -1.0792916 -0.2848792 -0.2418232 0.1352452 0.1370065 0.2461477 0.2780183 0.2847609 0.3389582 0.3466915 0.3519634 0.3581756 0.4126653 0.4283631 0.4407365 0.4554925 0.4958426 0.5365937 0.5460727 0.7958584 0.8190520 0.8370575 0.8661649 0.9139068 0.9215206 0.9369022 1.0022108 1.0416164 1.2195078 1.3068777 1.3132697 1.3505373 1.4457870 1.4500591 1.5596064 1.6070110 1.6694880 1.7058006 1.7072744 1.7652148 1.7875985 1.8698852 1.8922596 1.9510727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.8 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1051.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 269.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.57143 0.42857 0.42857 473 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259776 -3.4256537 -3.4184430 -3.4181256 -3.4179134 -3.4178415 -2.4774049 -2.0549961 -2.0549746 -2.0546331 -2.0545457 -2.0544057 -2.0536041 -2.0529811 -2.0529388 -2.0524579 -2.0524477 -1.0884520 -1.0883612 -1.0792535 -0.2835503 -0.2401275 0.1337627 0.1359629 0.2472828 0.2808688 0.2825191 0.3380538 0.3459967 0.3535477 0.3559045 0.4220708 0.4227911 0.4396095 0.4541542 0.4884828 0.5326844 0.5442095 0.7961607 0.8319739 0.8402409 0.8558728 0.9139587 0.9228620 0.9549677 0.9710189 1.0327625 1.2245210 1.3223733 1.3304926 1.3529052 1.4519411 1.4536574 1.5565551 1.6265048 1.6524433 1.7038652 1.7302980 1.7826073 1.8078922 1.8531381 1.8969280 1.9174072 1.9905054 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) : 0.6 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) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1230.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 294.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 1.00000 0.85714 0.42857 474 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4248998 -3.4248741 -3.4190533 -3.4190267 -3.4185523 -3.4172558 -2.4781334 -2.0547770 -2.0547406 -2.0546041 -2.0545702 -2.0545113 -2.0536221 -2.0533176 -2.0531711 -2.0523522 -2.0523053 -1.0840237 -1.0823711 -1.0811445 -0.3756815 -0.2710872 0.1309118 0.2276681 0.2508908 0.2536025 0.3087246 0.3090665 0.3315231 0.4080167 0.4230100 0.4549396 0.4630415 0.4634745 0.5323913 0.5796009 0.6628620 0.6638410 0.7064172 0.7909732 0.8107381 0.8461006 0.8815401 0.8919403 0.9431773 0.9914108 1.0675759 1.0996902 1.1106780 1.2557496 1.2767196 1.3261886 1.3656195 1.4578164 1.5166714 1.5696441 1.5845287 1.6562252 1.6593405 1.6730570 1.7557201 1.8264687 1.8590605 1.9885676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 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)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1008.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 125.729 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 3.1 K= 1.04762 0.90476 0.42857 475 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252034 -3.4248517 -3.4190680 -3.4187225 -3.4185856 -3.4172258 -2.4781678 -2.0547625 -2.0547526 -2.0546013 -2.0545869 -2.0545267 -2.0536191 -2.0533280 -2.0531878 -2.0523681 -2.0522796 -1.0831994 -1.0826240 -1.0812444 -0.3800893 -0.2721045 0.1268607 0.2335787 0.2493008 0.2532382 0.3050221 0.3205420 0.3348131 0.4116969 0.4203813 0.4585375 0.4671628 0.4732175 0.5224787 0.6015088 0.6403005 0.6833787 0.7007088 0.7696704 0.8228069 0.8478403 0.8881828 0.8971470 0.9309038 0.9547749 1.0639488 1.0871872 1.1185831 1.2617120 1.3018984 1.3514590 1.3608711 1.4638281 1.5297716 1.5564623 1.5832903 1.6057533 1.6505377 1.6827361 1.7579250 1.8101994 1.8288966 1.9551253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.190 112.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 209.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 617.205 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.8 K= 0.47619 0.28571 0.47619 476 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252708 -3.4249659 -3.4190889 -3.4187896 -3.4179146 -3.4178473 -2.4775283 -2.0549424 -2.0549102 -2.0546087 -2.0546021 -2.0544054 -2.0535421 -2.0529881 -2.0529785 -2.0523883 -2.0523398 -1.0892980 -1.0859925 -1.0795410 -0.2932895 -0.2525410 0.1401112 0.1489619 0.2363078 0.2756532 0.2870845 0.3341976 0.3459223 0.3528504 0.3722050 0.4109402 0.4246616 0.4369835 0.4774748 0.5242388 0.5522003 0.5656655 0.7929966 0.8074517 0.8241784 0.8476937 0.9101112 0.9314581 0.9504465 1.0570401 1.0915519 1.1736570 1.2251401 1.2524222 1.3480322 1.3774727 1.4615009 1.5187698 1.5726829 1.6530533 1.6730575 1.7025832 1.7247344 1.7491540 1.8672625 1.9162839 1.9741152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 298.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 180.454 Mflops Seclr4(Backtransform (CPU)) : 0.030 207.052 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.52381 0.33333 0.47619 477 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255829 -3.4253382 -3.4187367 -3.4184967 -3.4179058 -3.4178528 -2.4774703 -2.0549672 -2.0549372 -2.0546227 -2.0545813 -2.0544010 -2.0535600 -2.0529813 -2.0529652 -2.0524326 -2.0523640 -1.0890577 -1.0869516 -1.0794055 -0.2887290 -0.2469115 0.1383764 0.1427101 0.2407966 0.2765982 0.2859388 0.3395574 0.3438785 0.3517237 0.3644441 0.4098390 0.4269455 0.4392884 0.4659356 0.5105333 0.5432446 0.5549061 0.7984423 0.8081578 0.8284609 0.8586479 0.9121417 0.9255291 0.9406566 1.0301754 1.0689746 1.2010683 1.2646684 1.2869774 1.3532044 1.4027690 1.4530192 1.5400840 1.5850370 1.6699197 1.6993556 1.7131905 1.7328547 1.7650289 1.8715910 1.9070286 1.9995837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 735.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 246.960 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.144 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.1 K= 0.57143 0.38095 0.47619 478 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259059 -3.4253735 -3.4187088 -3.4181877 -3.4179366 -3.4178197 -2.4774401 -2.0549875 -2.0549617 -2.0546224 -2.0545637 -2.0544012 -2.0535856 -2.0529906 -2.0529653 -2.0524464 -2.0524062 -1.0885567 -1.0878180 -1.0793361 -0.2869292 -0.2433636 0.1358818 0.1419281 0.2415914 0.2795520 0.2842565 0.3381897 0.3429405 0.3554545 0.3590993 0.4150645 0.4237307 0.4392307 0.4610174 0.5051781 0.5349659 0.5498409 0.7983748 0.8223411 0.8335712 0.8487287 0.9106748 0.9212928 0.9579855 0.9974358 1.0546224 1.2142747 1.3034536 1.3211567 1.3479621 1.4157312 1.4317979 1.5183912 1.6191136 1.6508017 1.7302285 1.7410877 1.7823394 1.7885579 1.8364680 1.9056775 1.9490635 1.9977223 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) : 0.6 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) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4389.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1254.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 319.242 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.569 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.80952 0.47619 479 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246699 -3.4246264 -3.4193091 -3.4192647 -3.4184976 -3.4173074 -2.4780774 -2.0548179 -2.0547484 -2.0546118 -2.0545587 -2.0544752 -2.0536482 -2.0533375 -2.0531616 -2.0523666 -2.0523343 -1.0850488 -1.0822696 -1.0809970 -0.3660550 -0.2730922 0.1405305 0.2157998 0.2554038 0.2555354 0.2910085 0.3146167 0.3259396 0.4031749 0.4255329 0.4489605 0.4534938 0.4580308 0.5425224 0.5636989 0.6574858 0.6614742 0.7122418 0.7975671 0.8140378 0.8469929 0.8610518 0.8853174 0.9688566 1.0350612 1.0745448 1.1038428 1.1156543 1.2415035 1.2474098 1.3332656 1.3626533 1.4504986 1.4776988 1.5843886 1.6010906 1.6688166 1.6877450 1.6984496 1.7797207 1.8443345 1.8979454 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1542.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 572.992 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.47619 480 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251134 -3.4245962 -3.4193283 -3.4188194 -3.4185463 -3.4172627 -2.4781237 -2.0547908 -2.0547608 -2.0545992 -2.0545716 -2.0545160 -2.0536316 -2.0533265 -2.0531596 -2.0523638 -2.0522977 -1.0840045 -1.0825422 -1.0811337 -0.3723485 -0.2744672 0.1355243 0.2260885 0.2522463 0.2546382 0.3045486 0.3092118 0.3303610 0.4082449 0.4232434 0.4542887 0.4591362 0.4660843 0.5307391 0.5835093 0.6401867 0.6744154 0.7085083 0.7888507 0.8126082 0.8495974 0.8745982 0.8976418 0.9484819 0.9946447 1.0592181 1.0857735 1.1200311 1.2403646 1.2992579 1.3448727 1.3624384 1.4531146 1.5139817 1.5772742 1.5845455 1.6331272 1.6788455 1.6900204 1.7535327 1.8440139 1.8585578 1.9748991 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2926.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1646.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 295.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.705 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.90476 0.47619 481 MATRIX SIZE 641 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252739 -3.4245792 -3.4193420 -3.4186592 -3.4185629 -3.4172478 -2.4781397 -2.0547804 -2.0547560 -2.0545929 -2.0545926 -2.0545241 -2.0536281 -2.0533347 -2.0531736 -2.0523467 -2.0522868 -1.0832247 -1.0830530 -1.0811812 -0.3744980 -0.2749507 0.1337959 0.2294460 0.2511113 0.2546983 0.3071421 0.3098645 0.3321145 0.4123497 0.4198577 0.4561895 0.4604846 0.4706592 0.5242248 0.6001852 0.6219572 0.6813604 0.7094935 0.7762716 0.8202071 0.8544667 0.8899146 0.8906770 0.9491081 0.9696396 1.0495582 1.0807670 1.1256318 1.2376326 1.3069075 1.3560673 1.3789160 1.4546573 1.5377185 1.5558146 1.5819578 1.6034983 1.6712513 1.6959929 1.7640190 1.8201439 1.8547940 1.9560900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 2.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1076.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 180.454 Mflops Seclr4(Backtransform (CPU)) : 0.130 48.540 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 2.2 K= 0.57143 0.33333 0.52381 482 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257457 -3.4250172 -3.4190472 -3.4183341 -3.4179601 -3.4177995 -2.4774889 -2.0549588 -2.0549325 -2.0546077 -2.0545913 -2.0543886 -2.0535669 -2.0530028 -2.0529797 -2.0524042 -2.0523615 -1.0887518 -1.0870129 -1.0794506 -0.2918490 -0.2472180 0.1382016 0.1488739 0.2357479 0.2767688 0.2872890 0.3354163 0.3424008 0.3559241 0.3656262 0.4118798 0.4236473 0.4384332 0.4695511 0.5205567 0.5426190 0.5571921 0.7989206 0.8090489 0.8286880 0.8446368 0.9082468 0.9183388 0.9661537 1.0311291 1.0772148 1.2007154 1.2635980 1.2904674 1.3496379 1.3769577 1.4307267 1.4917442 1.6045854 1.6459734 1.7147666 1.7445274 1.7602310 1.7750062 1.8411018 1.9255902 1.9924549 1.9971073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.040 2054.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1232.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 373.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.61905 0.38095 0.52381 483 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259088 -3.4250350 -3.4190330 -3.4181771 -3.4179753 -3.4177821 -2.4774753 -2.0549561 -2.0549319 -2.0546085 -2.0545721 -2.0543928 -2.0535609 -2.0530288 -2.0529785 -2.0524396 -2.0523527 -1.0880831 -1.0878403 -1.0794197 -0.2915294 -0.2452197 0.1372238 0.1496081 0.2348371 0.2781622 0.2869053 0.3348306 0.3412251 0.3597841 0.3612034 0.4152407 0.4202001 0.4383432 0.4673094 0.5242744 0.5343238 0.5545033 0.7993381 0.8210222 0.8275490 0.8347542 0.9048717 0.9180498 0.9887014 1.0034950 1.0723040 1.2093691 1.2903825 1.3151905 1.3413028 1.3764844 1.4077976 1.4729470 1.6201257 1.6553608 1.7503206 1.7522464 1.7665455 1.7748380 1.8511521 1.9175491 1.9600502 1.9872423 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1134.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 292.344 Mflops Seclr4(Backtransform (CPU)) : 0.030 214.369 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.76190 0.52381 484 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243825 -3.4243188 -3.4196247 -3.4195612 -3.4184281 -3.4173723 -2.4780143 -2.0548307 -2.0547689 -2.0546183 -2.0545429 -2.0544699 -2.0536479 -2.0533156 -2.0531398 -2.0523988 -2.0523327 -1.0861967 -1.0821547 -1.0808257 -0.3548285 -0.2748808 0.1492035 0.2012079 0.2581490 0.2582410 0.2776880 0.3192909 0.3219245 0.3978570 0.4253165 0.4415853 0.4433920 0.4556977 0.5516448 0.5538125 0.6452246 0.6616512 0.7225881 0.7876645 0.8237406 0.8473009 0.8481844 0.8713273 0.9963450 1.0553194 1.1006527 1.1199965 1.1373769 1.2180112 1.2285177 1.3317063 1.3682302 1.4342425 1.4382263 1.5843859 1.6249012 1.6795716 1.7066324 1.7387847 1.8251180 1.8352819 1.9455245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1739.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1003.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 246.730 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.80952 0.52381 485 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249546 -3.4242834 -3.4196481 -3.4189869 -3.4184909 -3.4173136 -2.4780677 -2.0548053 -2.0547729 -2.0546055 -2.0545419 -2.0544539 -2.0536427 -2.0533263 -2.0531538 -2.0523719 -2.0523333 -1.0850255 -1.0824378 -1.0809848 -0.3626611 -0.2763716 0.1445668 0.2149160 0.2559721 0.2577458 0.2867312 0.3149122 0.3246179 0.4028244 0.4249513 0.4484738 0.4511456 0.4612046 0.5393260 0.5680512 0.6401728 0.6650652 0.7166143 0.7994560 0.8086731 0.8474974 0.8580202 0.8915743 0.9705615 1.0366238 1.0695244 1.0940315 1.1280923 1.2158770 1.2898547 1.3362897 1.3685619 1.4301040 1.4851425 1.5871843 1.6055281 1.6555389 1.6994329 1.7149235 1.7735313 1.8555488 1.8989666 1.9908069 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.2 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)) : 0.570 457.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 386.544 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.85714 0.52381 486 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252714 -3.4242489 -3.4196763 -3.4186709 -3.4185236 -3.4172830 -2.4780958 -2.0547931 -2.0547803 -2.0545893 -2.0545687 -2.0544529 -2.0536344 -2.0533369 -2.0531605 -2.0523542 -2.0523048 -1.0839535 -1.0830344 -1.0810698 -0.3667353 -0.2771983 0.1420510 0.2222777 0.2549661 0.2565135 0.2946220 0.3107939 0.3276063 0.4096677 0.4198408 0.4522447 0.4533114 0.4667971 0.5284627 0.5870504 0.6183659 0.6717290 0.7189115 0.7849136 0.8171607 0.8611158 0.8716751 0.8992426 0.9594133 1.0023077 1.0441826 1.0876398 1.1322014 1.2095852 1.3140199 1.3507844 1.3903187 1.4331604 1.5255409 1.5714076 1.5845133 1.6198598 1.6874940 1.7213794 1.7621380 1.8500539 1.8802758 1.9522040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1389.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 483.183 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.61905 0.33333 0.57143 487 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258234 -3.4246271 -3.4194233 -3.4182512 -3.4180126 -3.4177487 -2.4775243 -2.0549503 -2.0549310 -2.0546076 -2.0545948 -2.0543969 -2.0535651 -2.0530453 -2.0529990 -2.0523950 -2.0523658 -1.0881746 -1.0871221 -1.0795359 -0.2979031 -0.2474276 0.1392173 0.1583350 0.2278284 0.2754994 0.2903438 0.3291527 0.3413733 0.3617461 0.3678302 0.4137608 0.4208129 0.4375447 0.4746541 0.5333977 0.5471515 0.5614053 0.7969972 0.8106922 0.8288614 0.8297608 0.9004298 0.9123262 1.0007158 1.0353205 1.0909688 1.2030664 1.2615363 1.2903822 1.3314927 1.3423876 1.3931207 1.4371764 1.6145428 1.6604189 1.7241507 1.7345704 1.7558313 1.7886523 1.8639912 1.9283131 1.9906994 1.9923041 1.9992855 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) : 2.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 741.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 286.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.547 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.71429 0.57143 488 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240417 -3.4239575 -3.4199952 -3.4199109 -3.4183467 -3.4174484 -2.4779498 -2.0548545 -2.0547685 -2.0546437 -2.0545214 -2.0544425 -2.0536435 -2.0532936 -2.0531370 -2.0524021 -2.0523454 -1.0873659 -1.0820370 -1.0806456 -0.3425312 -0.2766848 0.1541984 0.1862105 0.2525179 0.2617551 0.2784513 0.3120161 0.3303979 0.3929940 0.4223462 0.4327684 0.4331079 0.4540742 0.5519520 0.5588528 0.6272705 0.6651865 0.7319275 0.7830629 0.8109947 0.8469052 0.8556837 0.8572316 1.0215974 1.0528499 1.1338372 1.1458543 1.1659168 1.1901749 1.2317141 1.3123820 1.3864453 1.4057411 1.4185530 1.5798043 1.6400461 1.6945448 1.7216804 1.7838665 1.8279598 1.8679172 1.9839235 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) : 0.2 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) : 0.6 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)) : 1.340 258.402 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.76190 0.57143 489 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247302 -3.4239194 -3.4200209 -3.4192208 -3.4184221 -3.4173776 -2.4780047 -2.0548357 -2.0547766 -2.0546184 -2.0545425 -2.0544562 -2.0536353 -2.0533051 -2.0531345 -2.0523817 -2.0523434 -1.0861700 -1.0823204 -1.0808121 -0.3514307 -0.2779610 0.1522197 0.2013357 0.2573528 0.2609723 0.2748583 0.3178229 0.3220817 0.3967197 0.4239646 0.4412808 0.4425062 0.4594318 0.5465157 0.5591335 0.6336815 0.6601080 0.7254300 0.7930893 0.8140612 0.8300773 0.8641929 0.8767462 0.9964569 1.0574570 1.0949639 1.1156926 1.1493927 1.1947754 1.2733648 1.3265651 1.3807458 1.3944770 1.4623887 1.5883115 1.6331977 1.6746259 1.7017195 1.7533976 1.8118827 1.8483223 1.9479837 1.9975457 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1087.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 446.012 Mflops Seclr4(Backtransform (CPU)) : 0.360 18.148 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.80952 0.57143 490 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251959 -3.4238696 -3.4200628 -3.4187564 -3.4184703 -3.4173324 -2.4780399 -2.0548137 -2.0547887 -2.0545978 -2.0545547 -2.0544443 -2.0536303 -2.0533141 -2.0531342 -2.0523489 -2.0523221 -1.0849613 -1.0829265 -1.0809217 -0.3570997 -0.2788861 0.1505054 0.2123921 0.2575236 0.2610139 0.2780009 0.3159277 0.3218425 0.4028005 0.4202854 0.4463912 0.4469917 0.4644937 0.5338137 0.5720501 0.6196735 0.6603044 0.7267033 0.7915424 0.8125240 0.8473680 0.8711191 0.9034429 0.9689976 1.0368737 1.0605013 1.0989933 1.1436795 1.1846106 1.3199447 1.3356311 1.3965400 1.4012753 1.5071414 1.5848318 1.6069135 1.6429856 1.7133889 1.7236341 1.7747479 1.8746304 1.8914547 1.9590470 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 457.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 162.565 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 1.14286 0.85714 0.57143 491 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253567 -3.4238525 -3.4200770 -3.4185963 -3.4184861 -3.4173172 -2.4780521 -2.0547987 -2.0547959 -2.0545867 -2.0545609 -2.0544595 -2.0536345 -2.0533232 -2.0531480 -2.0523559 -2.0523128 -1.0840012 -1.0836764 -1.0809598 -0.3590428 -0.2792257 0.1498581 0.2162893 0.2583124 0.2597446 0.2806098 0.3136636 0.3231555 0.4110724 0.4124505 0.4469769 0.4489789 0.4668863 0.5283975 0.5855144 0.6030591 0.6629712 0.7288003 0.7816922 0.8174710 0.8723022 0.8782879 0.8938326 0.9742079 1.0066644 1.0481972 1.1000192 1.1423969 1.1796166 1.3225866 1.3475811 1.4087591 1.4153202 1.5445958 1.5635510 1.5882209 1.6268235 1.6890347 1.7462326 1.7692205 1.8559268 1.9112278 1.9176377 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 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 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1268.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 178.932 Mflops Seclr4(Backtransform (CPU)) : 0.650 9.863 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 2.8 K= 0.66667 0.33333 0.61905 492 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258145 -3.4241777 -3.4198564 -3.4182497 -3.4180629 -3.4177022 -2.4775736 -2.0549334 -2.0549243 -2.0546362 -2.0545786 -2.0543932 -2.0535736 -2.0530663 -2.0530148 -2.0523979 -2.0523618 -1.0875231 -1.0871219 -1.0796539 -0.3057195 -0.2479992 0.1413205 0.1694073 0.2192382 0.2733048 0.2931651 0.3229350 0.3400881 0.3681894 0.3717735 0.4148521 0.4211744 0.4366897 0.4810367 0.5359345 0.5564977 0.5761733 0.7926862 0.8102600 0.8239672 0.8297932 0.8932146 0.9056782 1.0336600 1.0416217 1.1082630 1.2052535 1.2510281 1.2760706 1.3051054 1.3177464 1.3577753 1.3898634 1.6181103 1.6830409 1.6970944 1.7267902 1.7471753 1.7832323 1.9042866 1.9160960 1.9842986 1.9968309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1250.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 378.859 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.66667 0.61905 493 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236537 -3.4235515 -3.4204087 -3.4203057 -3.4182543 -3.4175348 -2.4778895 -2.0548580 -2.0547527 -2.0546504 -2.0545250 -2.0544328 -2.0535838 -2.0532613 -2.0530889 -2.0523533 -2.0523185 -1.0884515 -1.0819271 -1.0804732 -0.3298730 -0.2787600 0.1509726 0.1760989 0.2466079 0.2660484 0.2859313 0.3044246 0.3399586 0.3893062 0.4177246 0.4216389 0.4240240 0.4509310 0.5582978 0.5639259 0.6057706 0.6713971 0.7337514 0.7869431 0.8030831 0.8291266 0.8566765 0.8691592 1.0271952 1.0613390 1.1488590 1.1646939 1.1776875 1.1781142 1.2616770 1.2929773 1.3813304 1.3927895 1.4316568 1.5771188 1.6316566 1.7048764 1.7507157 1.8309601 1.8353831 1.8775814 1.9402718 1.9602280 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) : 0.2 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) : 0.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1213.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 910.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 267.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.71429 0.61905 494 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244436 -3.4235112 -3.4204369 -3.4195161 -3.4183409 -3.4174529 -2.4779402 -2.0548616 -2.0547708 -2.0546385 -2.0545234 -2.0544314 -2.0536033 -2.0532751 -2.0531212 -2.0523740 -2.0523288 -1.0873353 -1.0821994 -1.0806306 -0.3391869 -0.2794859 0.1553835 0.1879038 0.2506917 0.2633468 0.2784671 0.3104833 0.3303978 0.3911147 0.4203196 0.4329834 0.4334448 0.4579108 0.5500983 0.5601602 0.6184875 0.6618534 0.7307590 0.7902699 0.8048021 0.8306447 0.8567936 0.8743068 1.0218799 1.0560176 1.1237655 1.1458347 1.1646105 1.1971090 1.2594897 1.3103555 1.3615633 1.4032250 1.4417905 1.5869480 1.6478346 1.6855589 1.7136953 1.7921460 1.8370834 1.8693123 1.9704538 1.9884680 1.9980534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1102.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 379.979 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.76190 0.61905 495 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250486 -3.4234485 -3.4204911 -3.4189135 -3.4184028 -3.4173940 -2.4779770 -2.0548434 -2.0547760 -2.0546115 -2.0545399 -2.0544426 -2.0535909 -2.0532820 -2.0531218 -2.0523539 -2.0523070 -1.0860938 -1.0828015 -1.0807488 -0.3459925 -0.2801760 0.1572738 0.2004676 0.2545044 0.2633318 0.2725235 0.3148694 0.3228086 0.3947919 0.4188421 0.4400050 0.4403068 0.4635729 0.5382515 0.5628975 0.6171264 0.6511219 0.7322029 0.7940272 0.8094551 0.8271973 0.8824991 0.8942073 0.9886049 1.0562625 1.0895644 1.1162565 1.1562937 1.1768873 1.3077206 1.3266066 1.3656020 1.4080544 1.4904218 1.5906651 1.6376818 1.6690288 1.6976875 1.7496895 1.8054187 1.8714876 1.9265091 1.9567612 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 544.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 182.565 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.4 K= 1.14286 0.80952 0.61905 496 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253662 -3.4234157 -3.4205203 -3.4185984 -3.4184350 -3.4173633 -2.4779964 -2.0548051 -2.0547915 -2.0545954 -2.0545419 -2.0544451 -2.0536026 -2.0533075 -2.0531383 -2.0523390 -2.0523170 -1.0848711 -1.0836808 -1.0808125 -0.3495651 -0.2806123 0.1578924 0.2082354 0.2579055 0.2649069 0.2680313 0.3163289 0.3191547 0.4016616 0.4121130 0.4415862 0.4442840 0.4673648 0.5302835 0.5734296 0.6000459 0.6519498 0.7362516 0.7765637 0.8164141 0.8632990 0.8879455 0.9064738 0.9755260 1.0181485 1.0795178 1.1096237 1.1527324 1.1586647 1.3140894 1.3411737 1.3952984 1.4283909 1.5356633 1.5856912 1.6045117 1.6426866 1.6962668 1.7404993 1.7782243 1.8764650 1.8951325 1.9240695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.5 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2054.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1173.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 313.006 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.61905 0.66667 497 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232282 -3.4231101 -3.4208568 -3.4207382 -3.4181552 -3.4176296 -2.4778390 -2.0548719 -2.0547531 -2.0546538 -2.0545228 -2.0544272 -2.0535843 -2.0531947 -2.0530854 -2.0523589 -2.0523255 -1.0893600 -1.0818348 -1.0803244 -0.3179485 -0.2811156 0.1404767 0.1726476 0.2439458 0.2709844 0.2942852 0.2969548 0.3503952 0.3873100 0.4100636 0.4124994 0.4149984 0.4463296 0.5669463 0.5674745 0.5876122 0.6773578 0.7307513 0.7868943 0.8115162 0.8140359 0.8623588 0.8784066 1.0147386 1.0783315 1.1419453 1.1448568 1.1840822 1.2104319 1.2521493 1.3195370 1.3666696 1.3949977 1.4795597 1.5765647 1.6078454 1.7195302 1.7649825 1.8483756 1.8488368 1.8671192 1.8806476 1.9060816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 483.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 313.071 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.486 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.66667 0.66667 498 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241017 -3.4230691 -3.4208881 -3.4198663 -3.4182502 -3.4175384 -2.4778801 -2.0548674 -2.0547596 -2.0546474 -2.0545224 -2.0544332 -2.0535879 -2.0532499 -2.0530907 -2.0523755 -2.0523438 -1.0884183 -1.0820872 -1.0804567 -0.3266451 -0.2812184 0.1500542 0.1794932 0.2446407 0.2674937 0.2868317 0.3028393 0.3397684 0.3867552 0.4146318 0.4239999 0.4245183 0.4544641 0.5527178 0.5674891 0.6000935 0.6661091 0.7285628 0.7936593 0.8019278 0.8354357 0.8379905 0.8839328 1.0294137 1.0627879 1.1425431 1.1449509 1.1797546 1.2138266 1.2657901 1.2936746 1.3496823 1.4158749 1.4417496 1.5863134 1.6263241 1.7027962 1.7487019 1.8200088 1.8605842 1.8774586 1.9412987 1.9515729 1.9805756 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1207.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 176.136 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.0, HORB = 0.0, DIAG = 2.2 K= 1.09524 0.71429 0.66667 499 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248323 -3.4229946 -3.4209553 -3.4191395 -3.4183249 -3.4174665 -2.4779128 -2.0548614 -2.0547644 -2.0546349 -2.0545198 -2.0544303 -2.0536020 -2.0532667 -2.0531127 -2.0523730 -2.0523434 -1.0872489 -1.0826736 -1.0805674 -0.3339410 -0.2813357 0.1588957 0.1888634 0.2448597 0.2657770 0.2801472 0.3075921 0.3306466 0.3874996 0.4149700 0.4325414 0.4339161 0.4617729 0.5398049 0.5626567 0.6068135 0.6481496 0.7308288 0.7952466 0.8114767 0.8183690 0.8739215 0.8961187 1.0143744 1.0559087 1.1104603 1.1394052 1.1543449 1.2078025 1.2774978 1.3275179 1.3428599 1.4247121 1.4736297 1.5933898 1.6521763 1.6747888 1.7031670 1.7790647 1.8468328 1.8883954 1.9272228 1.9598438 1.9788976 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) : 0.2 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 436.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 544.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.76190 0.66667 500 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253008 -3.4229471 -3.4209990 -3.4186760 -3.4183724 -3.4174213 -2.4779338 -2.0548673 -2.0547844 -2.0546185 -2.0545428 -2.0544442 -2.0535919 -2.0532774 -2.0531186 -2.0523694 -2.0523218 -1.0859789 -1.0835531 -1.0806416 -0.3386976 -0.2815389 0.1641907 0.1983537 0.2457513 0.2653450 0.2747762 0.3105136 0.3243188 0.3911413 0.4106555 0.4373541 0.4384197 0.4673833 0.5320067 0.5629346 0.5971570 0.6423524 0.7370573 0.7737700 0.8193024 0.8471115 0.8991147 0.9139787 0.9795989 1.0398500 1.0987524 1.1238686 1.1421158 1.1807004 1.2799089 1.3498675 1.3836614 1.4412309 1.5214957 1.5978835 1.6372035 1.6634681 1.6856379 1.7383723 1.7990399 1.8916385 1.8957085 1.9229217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1470.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 277.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.80952 0.66667 501 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254609 -3.4229303 -3.4210136 -3.4185163 -3.4183885 -3.4174052 -2.4779411 -2.0548067 -2.0547832 -2.0546016 -2.0545228 -2.0544345 -2.0535931 -2.0532751 -2.0531185 -2.0523430 -2.0523120 -1.0849231 -1.0844704 -1.0806672 -0.3403424 -0.2816389 0.1658473 0.2024447 0.2466286 0.2653567 0.2723959 0.3113908 0.3220638 0.3952408 0.4055686 0.4379431 0.4405096 0.4696131 0.5294696 0.5677936 0.5863175 0.6428918 0.7448396 0.7589790 0.8220747 0.8805849 0.9032729 0.9043377 0.9955874 0.9966100 1.1088546 1.1135996 1.1423531 1.1647647 1.2771219 1.3574571 1.4102355 1.4480816 1.5660822 1.5913312 1.6083360 1.6491976 1.6808441 1.7416072 1.7760159 1.8719362 1.8944962 1.9073601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time 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 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 757.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 170.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.3, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.57143 0.71429 502 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227733 -3.4226436 -3.4213290 -3.4211986 -3.4180509 -3.4177318 -2.4778026 -2.0549053 -2.0547668 -2.0546589 -2.0545248 -2.0544385 -2.0535999 -2.0531692 -2.0530933 -2.0523664 -2.0523479 -1.0900140 -1.0817684 -1.0802130 -0.3090387 -0.2825603 0.1306550 0.1718274 0.2418588 0.2760478 0.2903227 0.3016608 0.3615144 0.3874202 0.3981673 0.4069107 0.4077793 0.4413744 0.5535341 0.5705229 0.5975381 0.6781537 0.7286957 0.7856300 0.8018423 0.8334621 0.8701513 0.8845106 0.9990945 1.0856005 1.1221319 1.1276146 1.1986511 1.2336112 1.2340487 1.3307236 1.3518731 1.4508281 1.5360729 1.5767271 1.5853473 1.7025126 1.7550590 1.7881246 1.8091371 1.8690661 1.9097946 1.9281723 1.9864285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 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) : 0.2 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 2054.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 373.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 116.545 Mflops Seclr4(Backtransform (CPU)) : 0.280 22.816 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 3.8 K= 1.04762 0.61905 0.71429 503 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237115 -3.4226022 -3.4213633 -3.4202611 -3.4181522 -3.4176324 -2.4778296 -2.0548875 -2.0547694 -2.0546516 -2.0545223 -2.0544238 -2.0535821 -2.0531784 -2.0530771 -2.0523534 -2.0523329 -1.0893242 -1.0819925 -1.0803064 -0.3149590 -0.2831228 0.1391286 0.1761951 0.2419643 0.2724079 0.2946508 0.2961968 0.3499354 0.3840003 0.4073599 0.4153162 0.4161190 0.4494001 0.5520843 0.5726085 0.5915766 0.6690667 0.7233089 0.7953171 0.8125724 0.8188969 0.8482156 0.8915331 1.0158796 1.0799121 1.1353141 1.1390826 1.1927075 1.2193794 1.2647297 1.2994515 1.3662788 1.4100930 1.4851818 1.5843119 1.5995116 1.7225969 1.7721849 1.8150680 1.8542621 1.8690265 1.9028696 1.9133900 1.9955426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1092.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 183.053 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 1.09524 0.66667 0.71429 504 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245524 -3.4225186 -3.4214420 -3.4194271 -3.4182372 -3.4175496 -2.4778528 -2.0548726 -2.0547787 -2.0546451 -2.0545213 -2.0544309 -2.0535883 -2.0532317 -2.0530856 -2.0523724 -2.0523456 -1.0883222 -1.0825538 -1.0803940 -0.3216710 -0.2826322 0.1518442 0.1818171 0.2395154 0.2697463 0.2892358 0.3000611 0.3394971 0.3816860 0.4093735 0.4243642 0.4276503 0.4577393 0.5387008 0.5687333 0.5940208 0.6486591 0.7227452 0.8004569 0.8128063 0.8261542 0.8545155 0.9057136 1.0299093 1.0525638 1.1185909 1.1414568 1.1727093 1.2367434 1.2534632 1.3238785 1.3493733 1.4444422 1.4639584 1.5934005 1.6174389 1.6972559 1.7455448 1.7930441 1.8824573 1.8985153 1.9264817 1.9293059 1.9512380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1147.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 145.706 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.532 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 1.14286 0.71429 0.71429 505 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251602 -3.4224571 -3.4214996 -3.4188265 -3.4182988 -3.4174896 -2.4778698 -2.0548845 -2.0547751 -2.0546339 -2.0545433 -2.0544328 -2.0535818 -2.0532392 -2.0530845 -2.0523494 -2.0523251 -1.0871145 -1.0834141 -1.0804621 -0.3269638 -0.2822768 0.1648107 0.1884892 0.2355604 0.2683591 0.2837394 0.3036054 0.3314326 0.3820265 0.4071002 0.4316232 0.4338744 0.4653417 0.5308690 0.5599402 0.5895757 0.6371832 0.7271655 0.7818720 0.8238643 0.8380401 0.8936073 0.9192687 1.0010171 1.0485196 1.0952022 1.1365167 1.1542587 1.2129807 1.2483950 1.3611355 1.3749455 1.4564589 1.5075588 1.6025734 1.6392227 1.6670839 1.7007717 1.7627170 1.8290746 1.8899585 1.9051118 1.9332994 1.9826714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1051.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 247.486 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.76190 0.71429 506 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254790 -3.4224254 -3.4215302 -3.4185124 -3.4183306 -3.4174583 -2.4778788 -2.0548493 -2.0547775 -2.0546260 -2.0545280 -2.0544350 -2.0535936 -2.0532581 -2.0531141 -2.0523612 -2.0523421 -1.0858452 -1.0844927 -1.0804991 -0.3298189 -0.2821587 0.1724503 0.1948989 0.2317883 0.2680116 0.2801651 0.3054485 0.3269097 0.3846637 0.4017536 0.4355442 0.4358255 0.4703159 0.5293600 0.5571256 0.5774293 0.6356588 0.7379033 0.7586702 0.8302532 0.8740208 0.9114821 0.9237050 0.9815795 1.0206911 1.0900665 1.1406996 1.1519580 1.1838865 1.2387698 1.3757089 1.4188514 1.4663974 1.5627621 1.6123001 1.6321054 1.6446475 1.6762545 1.7372674 1.7865470 1.8643836 1.8792213 1.9199249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 206.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 640.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.52381 0.76190 507 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222977 -3.4221611 -3.4218122 -3.4216764 -3.4179437 -3.4178370 -2.4777836 -2.0549007 -2.0547614 -2.0547061 -2.0545351 -2.0544307 -2.0536004 -2.0531283 -2.0530745 -2.0523716 -2.0523544 -1.0903555 -1.0817331 -1.0801479 -0.3073718 -0.2797470 0.1252210 0.1732079 0.2373306 0.2780512 0.2878337 0.3065526 0.3730980 0.3861481 0.3897713 0.4011998 0.4045928 0.4369231 0.5344441 0.5739987 0.6189967 0.6701169 0.7298692 0.7871398 0.8034236 0.8502359 0.8798031 0.8889275 0.9844217 1.0831680 1.1046809 1.1054925 1.2117582 1.2289629 1.2337810 1.3298706 1.3645595 1.5178807 1.5739668 1.5764323 1.5845166 1.6506837 1.6953047 1.7655513 1.7944602 1.8731982 1.9471523 1.9520641 1.9761862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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) : 2.6 Wall Time for VxV (hns) : 0.3 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 421.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 420.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 642.917 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.57143 0.76190 508 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232819 -3.4221205 -3.4218514 -3.4206956 -3.4180491 -3.4177330 -2.4777933 -2.0549092 -2.0547683 -2.0546574 -2.0545345 -2.0544462 -2.0535939 -2.0531610 -2.0530809 -2.0523607 -2.0523481 -1.0899762 -1.0819247 -1.0801931 -0.3067629 -0.2836682 0.1294811 0.1751695 0.2396662 0.2774654 0.2884409 0.3032528 0.3605587 0.3826218 0.3992340 0.4080022 0.4092315 0.4438870 0.5411465 0.5703747 0.6062359 0.6669359 0.7207732 0.7996356 0.8046867 0.8289535 0.8641705 0.8960518 0.9976899 1.0854870 1.1182579 1.1307985 1.1995323 1.2182207 1.2751471 1.2912462 1.3779268 1.4534897 1.5385190 1.5703193 1.5919581 1.7074965 1.7640558 1.7720134 1.8052676 1.8698567 1.9139038 1.9457381 1.9826995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 337.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 243.355 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 1.09524 0.61905 0.76190 509 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242140 -3.4220296 -3.4219408 -3.4197716 -3.4181426 -3.4176401 -2.4778024 -2.0548995 -2.0547815 -2.0546563 -2.0545313 -2.0544316 -2.0535888 -2.0531674 -2.0530727 -2.0523796 -2.0523552 -1.0892209 -1.0824528 -1.0802436 -0.3104431 -0.2839253 0.1402954 0.1785060 0.2380239 0.2744896 0.2917931 0.2989251 0.3488862 0.3775365 0.4032172 0.4165175 0.4209773 0.4520406 0.5339315 0.5707042 0.5932206 0.6482253 0.7154105 0.8055256 0.8171932 0.8379487 0.8442954 0.9134516 1.0131555 1.0705451 1.1133836 1.1365323 1.1880399 1.2316178 1.2527406 1.3302400 1.3815843 1.4408967 1.4954677 1.5757274 1.6036576 1.7210810 1.7783004 1.7793199 1.8555319 1.8646893 1.9214239 1.9352766 1.9691892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1316.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 241.591 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.66667 0.76190 510 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249484 -3.4220120 -3.4219571 -3.4190466 -3.4182162 -3.4175674 -2.4778100 -2.0548818 -2.0547793 -2.0546545 -2.0545230 -2.0544230 -2.0535692 -2.0531832 -2.0530672 -2.0523674 -2.0523290 -1.0881724 -1.0832832 -1.0802901 -0.3151183 -0.2830595 0.1561901 0.1823884 0.2322136 0.2722055 0.2919764 0.2975222 0.3394510 0.3748673 0.4023184 0.4244890 0.4301443 0.4606436 0.5258599 0.5627916 0.5815581 0.6350586 0.7158384 0.7930541 0.8261355 0.8423124 0.8778510 0.9280296 1.0270881 1.0343439 1.1003391 1.1401941 1.1553836 1.2366248 1.2459642 1.3695076 1.3837156 1.4728629 1.4971811 1.5893005 1.6124688 1.6918589 1.7445231 1.7700698 1.8596313 1.8999163 1.9073836 1.9197615 1.9550945 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1163.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 392.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 645.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.71429 0.76190 511 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254185 -3.4220575 -3.4219109 -3.4185859 -3.4182631 -3.4175213 -2.4778151 -2.0548977 -2.0547857 -2.0546534 -2.0545275 -2.0544498 -2.0535867 -2.0532234 -2.0530670 -2.0523866 -2.0523570 -1.0869472 -1.0843522 -1.0803233 -0.3185230 -0.2824304 0.1729659 0.1863533 0.2228583 0.2712274 0.2884705 0.2996948 0.3330688 0.3748694 0.3976992 0.4300839 0.4340810 0.4682512 0.5260522 0.5509430 0.5682002 0.6309144 0.7230633 0.7715754 0.8382812 0.8652967 0.9100469 0.9378347 0.9869371 1.0372318 1.0742026 1.1353847 1.1727793 1.2128006 1.2229177 1.3951048 1.4184760 1.4892482 1.5483854 1.6076776 1.6192949 1.6653277 1.7029216 1.7538196 1.7960787 1.8598939 1.8787691 1.9330959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1422.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 494.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.23810 0.76190 0.76190 512 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255799 -3.4220730 -3.4218955 -3.4184273 -3.4182791 -3.4175059 -2.4778168 -2.0548878 -2.0548000 -2.0546551 -2.0545323 -2.0544554 -2.0536038 -2.0532383 -2.0530951 -2.0523780 -2.0523679 -1.0858759 -1.0853664 -1.0803354 -0.3197406 -0.2822295 0.1802900 0.1904395 0.2158906 0.2711003 0.2868892 0.3006149 0.3307720 0.3757549 0.3944099 0.4320997 0.4350323 0.4715768 0.5286744 0.5466450 0.5599432 0.6302651 0.7304662 0.7586921 0.8428007 0.8920799 0.9166386 0.9299462 0.9847074 1.0151670 1.0707735 1.1461853 1.1856616 1.1979447 1.2019446 1.3995374 1.4518962 1.4821961 1.6102787 1.6126754 1.6207009 1.6351063 1.6766247 1.7401768 1.7823260 1.8432286 1.8521148 1.9339911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1389.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 333.396 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.47619 0.80952 513 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222974 -3.4221613 -3.4218124 -3.4216760 -3.4179442 -3.4178367 -2.4777837 -2.0548987 -2.0547523 -2.0547123 -2.0545569 -2.0544553 -2.0536208 -2.0531351 -2.0530839 -2.0523738 -2.0523432 -1.0903572 -1.0817331 -1.0801358 -0.3131210 -0.2729893 0.1250105 0.1775202 0.2291742 0.2739033 0.2925847 0.3076613 0.3740832 0.3850432 0.3933866 0.3996242 0.4039159 0.4334062 0.5187879 0.5785333 0.6417167 0.6546774 0.7348383 0.7914734 0.8139928 0.8539281 0.8907273 0.8975614 0.9750002 1.0679703 1.0916959 1.0925221 1.1904047 1.2152613 1.2603174 1.3307848 1.3998770 1.5154404 1.5573374 1.5749745 1.6174192 1.6347847 1.6768596 1.7223462 1.8196348 1.8891112 1.9163493 1.9745043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 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) : 0.7 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1168.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 106.891 Mflops Seclr4(Backtransform (CPU)) : 0.010 636.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.3 K= 1.04762 0.52381 0.80952 514 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228213 -3.4223406 -3.4216348 -3.4211563 -3.4179427 -3.4178371 -2.4777743 -2.0549001 -2.0547569 -2.0546779 -2.0545335 -2.0544402 -2.0535917 -2.0531236 -2.0530573 -2.0523676 -2.0523508 -1.0903170 -1.0818887 -1.0801266 -0.3064148 -0.2793835 0.1242368 0.1765441 0.2347506 0.2783077 0.2869819 0.3082586 0.3711924 0.3798738 0.3935437 0.4032949 0.4050739 0.4387626 0.5257683 0.5722764 0.6270175 0.6577662 0.7232746 0.7951716 0.8130179 0.8401021 0.8842501 0.8969320 0.9801239 1.0785604 1.0945283 1.1260426 1.2036242 1.2119826 1.2724184 1.3018282 1.3865026 1.5162057 1.5652523 1.5819277 1.5869466 1.6612779 1.7002404 1.7414649 1.8093862 1.8811462 1.9404880 1.9466414 1.9987711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1356.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 280.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 634.766 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.57143 0.80952 515 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238245 -3.4224388 -3.4215388 -3.4201629 -3.4180424 -3.4177373 -2.4777662 -2.0549138 -2.0547636 -2.0546576 -2.0545298 -2.0544334 -2.0535903 -2.0531312 -2.0530726 -2.0523553 -2.0523418 -1.0898669 -1.0823798 -1.0801301 -0.3034056 -0.2831679 0.1304536 0.1770937 0.2367863 0.2793733 0.2850818 0.3065184 0.3582309 0.3746991 0.3976858 0.4102967 0.4143108 0.4458341 0.5243849 0.5678521 0.6069990 0.6442599 0.7138587 0.8106019 0.8164710 0.8347053 0.8665140 0.9193386 0.9897655 1.0772106 1.1015697 1.1334329 1.1970639 1.2229040 1.2541418 1.3311191 1.4111846 1.4636897 1.5408485 1.5575504 1.6032464 1.7184691 1.7409761 1.7701268 1.8034336 1.8670189 1.9291468 1.9695715 1.9768409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 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) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1168.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 308.572 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.399 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.61905 0.80952 516 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246694 -3.4225223 -3.4214572 -3.4193311 -3.4181264 -3.4176529 -2.4777599 -2.0548941 -2.0547779 -2.0546593 -2.0545164 -2.0544256 -2.0535847 -2.0531407 -2.0530508 -2.0523692 -2.0523553 -1.0890584 -1.0831727 -1.0801415 -0.3046338 -0.2835205 0.1437300 0.1787465 0.2332144 0.2766794 0.2878568 0.3033607 0.3476968 0.3697433 0.3973856 0.4178791 0.4254948 0.4541815 0.5175984 0.5637463 0.5822600 0.6328084 0.7099827 0.7996589 0.8295159 0.8557520 0.8655322 0.9361521 1.0078787 1.0536788 1.0982359 1.1364334 1.1530673 1.2359700 1.2667298 1.3832597 1.4074041 1.4741124 1.5111894 1.5611030 1.6129350 1.7168314 1.7504948 1.7833636 1.8482153 1.8588332 1.9136188 1.9367691 1.9685172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 2791.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1395.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 452.684 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.66667 0.80952 517 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252801 -3.4225839 -3.4213984 -3.4187328 -3.4181874 -3.4175925 -2.4777556 -2.0548942 -2.0547954 -2.0546747 -2.0545090 -2.0544176 -2.0535760 -2.0531575 -2.0530539 -2.0523682 -2.0523413 -1.0879826 -1.0842091 -1.0801551 -0.3072822 -0.2825946 0.1625172 0.1806568 0.2230925 0.2748560 0.2902567 0.3006258 0.3400306 0.3671444 0.3934202 0.4242377 0.4322069 0.4630855 0.5170171 0.5514798 0.5611460 0.6268961 0.7140871 0.7839354 0.8438874 0.8647653 0.8986185 0.9450531 1.0076999 1.0288696 1.0773505 1.1272546 1.1559958 1.2414256 1.2501973 1.4126797 1.4243608 1.5056793 1.5358064 1.5717969 1.6202983 1.6881475 1.7429719 1.7593815 1.8130088 1.8782090 1.8807337 1.9209745 1.9937907 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) : 0.6 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)) : 0.050 1706.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1113.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 243.855 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.580 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.23810 0.71429 0.80952 518 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255998 -3.4226163 -3.4213674 -3.4184210 -3.4182192 -3.4175610 -2.4777535 -2.0549048 -2.0548168 -2.0546847 -2.0545239 -2.0544513 -2.0535812 -2.0531999 -2.0530628 -2.0523943 -2.0523606 -1.0867713 -1.0853914 -1.0801640 -0.3090222 -0.2819617 0.1814588 0.1838484 0.2073277 0.2743463 0.2907571 0.2997519 0.3358430 0.3667525 0.3886155 0.4278668 0.4347278 0.4700531 0.5242337 0.5385049 0.5461063 0.6243961 0.7227693 0.7682367 0.8543781 0.8899103 0.9211851 0.9420595 0.9787036 1.0257606 1.0506434 1.1450932 1.1741868 1.2135146 1.2364984 1.4195710 1.4634516 1.5093314 1.5818782 1.6000407 1.6397965 1.6585651 1.7007995 1.7469175 1.7800078 1.8309949 1.8490182 1.9475595 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 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)) : 1.360 249.843 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.42857 0.85714 519 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227728 -3.4226428 -3.4213288 -3.4211975 -3.4180513 -3.4177317 -2.4778029 -2.0548936 -2.0547584 -2.0547000 -2.0545751 -2.0544435 -2.0536452 -2.0531233 -2.0531168 -2.0523884 -2.0523396 -1.0900179 -1.0817676 -1.0801772 -0.3226626 -0.2659132 0.1293893 0.1846865 0.2188722 0.2688103 0.2992869 0.3047112 0.3623995 0.3963801 0.3969435 0.4024254 0.4071287 0.4310760 0.5078852 0.5844320 0.6357218 0.6626292 0.7426226 0.7982812 0.8287648 0.8439658 0.9014180 0.9089414 0.9755788 1.0448627 1.0844450 1.0889946 1.1642577 1.1932842 1.2895326 1.3353185 1.4426591 1.4616907 1.5209125 1.5698995 1.5727792 1.6820413 1.7062403 1.7232800 1.8416075 1.8863813 1.9247668 1.9862271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 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) : 3.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1185.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 172.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.7, HORB = 0.0, DIAG = 2.1 K= 1.04762 0.47619 0.85714 520 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228211 -3.4223414 -3.4216352 -3.4211560 -3.4179432 -3.4178364 -2.4777744 -2.0548925 -2.0547394 -2.0546966 -2.0545547 -2.0544501 -2.0536030 -2.0531349 -2.0530737 -2.0523798 -2.0523455 -1.0903190 -1.0818889 -1.0801132 -0.3127491 -0.2719258 0.1241517 0.1811332 0.2260365 0.2733526 0.2923154 0.3094915 0.3717054 0.3813060 0.3942444 0.4028758 0.4043500 0.4344647 0.5128360 0.5764159 0.6424622 0.6486338 0.7305309 0.7943556 0.8268044 0.8468410 0.8929795 0.9059285 0.9688896 1.0597425 1.0801905 1.1207265 1.1837561 1.2108760 1.2765335 1.3158335 1.4134727 1.5143663 1.5414283 1.5869742 1.6209732 1.6397814 1.6836309 1.7081375 1.8320888 1.8981981 1.9154404 1.9633419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1244.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 442.415 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.52381 0.85714 521 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233925 -3.4229262 -3.4210573 -3.4205955 -3.4179404 -3.4178385 -2.4777473 -2.0549208 -2.0547796 -2.0546999 -2.0545410 -2.0544396 -2.0536051 -2.0531096 -2.0530613 -2.0523733 -2.0523515 -1.0902053 -1.0823423 -1.0800641 -0.3044817 -0.2773285 0.1250005 0.1781688 0.2326578 0.2771774 0.2863242 0.3116817 0.3668828 0.3717079 0.3941402 0.4073528 0.4091134 0.4398911 0.5134824 0.5679865 0.6212989 0.6389708 0.7190319 0.8054746 0.8226681 0.8433943 0.8862291 0.9243310 0.9679590 1.0667656 1.0842303 1.1422509 1.1971449 1.2177917 1.2546296 1.3308044 1.4165332 1.5146200 1.5586142 1.5794546 1.5921055 1.6758909 1.7065320 1.7282573 1.8103442 1.8910161 1.9374447 1.9612255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2063.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 412.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 178.503 Mflops Seclr4(Backtransform (CPU)) : 0.080 78.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.6 K= 1.14286 0.57143 0.85714 522 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243293 -3.4230212 -3.4209684 -3.4196743 -3.4180328 -3.4177446 -2.4777238 -2.0549186 -2.0547773 -2.0546824 -2.0545230 -2.0544341 -2.0536012 -2.0531163 -2.0530560 -2.0523789 -2.0523609 -1.0896963 -1.0830931 -1.0800298 -0.2993475 -0.2809156 0.1333001 0.1766521 0.2342381 0.2806304 0.2817363 0.3111458 0.3553327 0.3663569 0.3932713 0.4130739 0.4200076 0.4471288 0.5080767 0.5623137 0.5899840 0.6299209 0.7117578 0.8044330 0.8261917 0.8641848 0.8736813 0.9451557 0.9803602 1.0635548 1.0905519 1.1297215 1.1659470 1.2313560 1.2724934 1.3852321 1.4327415 1.4832321 1.5386743 1.5587896 1.6129902 1.7145121 1.7327171 1.7696902 1.8004364 1.8574422 1.9393370 1.9578217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1226.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 375.961 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.399 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.61905 0.85714 523 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250669 -3.4230960 -3.4208989 -3.4189515 -3.4181053 -3.4176706 -2.4777057 -2.0549098 -2.0547977 -2.0546866 -2.0545017 -2.0544024 -2.0535661 -2.0531094 -2.0530191 -2.0523503 -2.0523469 -1.0888521 -1.0840866 -1.0800098 -0.2980339 -0.2817970 0.1486998 0.1763400 0.2278598 0.2788440 0.2842105 0.3089884 0.3469089 0.3617249 0.3894874 0.4189837 0.4292957 0.4558502 0.5050920 0.5538254 0.5598721 0.6223293 0.7126150 0.7921836 0.8464760 0.8714146 0.8887218 0.9500439 1.0035937 1.0342308 1.0835432 1.1181791 1.1449149 1.2547320 1.2829378 1.4227110 1.4424722 1.4989112 1.5359271 1.5623007 1.6216397 1.7084762 1.7365766 1.7790212 1.8318368 1.8554605 1.8987914 1.9080702 1.9989949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 350.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 181.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 1.23810 0.66667 0.85714 524 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255388 -3.4231446 -3.4208539 -3.4184934 -3.4181518 -3.4176237 -2.4776944 -2.0549194 -2.0548083 -2.0546956 -2.0545107 -2.0544258 -2.0535720 -2.0531440 -2.0530402 -2.0523920 -2.0523531 -1.0877712 -1.0852465 -1.0800005 -0.2987056 -0.2812541 0.1691493 0.1765952 0.2133709 0.2776994 0.2870057 0.3069099 0.3416238 0.3593898 0.3839326 0.4234322 0.4340857 0.4650421 0.5107451 0.5352485 0.5417685 0.6172474 0.7207042 0.7795174 0.8625724 0.8861864 0.9135011 0.9504627 0.9853623 1.0278963 1.0386601 1.1391448 1.1584786 1.2520007 1.2705097 1.4311943 1.4675948 1.5273817 1.5678955 1.5865653 1.6317409 1.6816453 1.7373876 1.7636877 1.7752777 1.8412861 1.8642288 1.9391947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 448.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.460 75.109 Mflops Seclr4(Backtransform (CPU)) : 0.110 57.914 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 5.1 K= 1.28571 0.71429 0.85714 525 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257012 -3.4231610 -3.4208383 -3.4183356 -3.4181675 -3.4176077 -2.4776905 -2.0549147 -2.0548107 -2.0546866 -2.0545176 -2.0544456 -2.0535646 -2.0531646 -2.0530386 -2.0524002 -2.0523460 -1.0867579 -1.0862831 -1.0799977 -0.2991555 -0.2809251 0.1766481 0.1879208 0.1967697 0.2774962 0.2880198 0.3061237 0.3397802 0.3589021 0.3810793 0.4250984 0.4354314 0.4699391 0.5192939 0.5246472 0.5315027 0.6154212 0.7265985 0.7721947 0.8688028 0.9042422 0.9293105 0.9380331 0.9730111 1.0099631 1.0340523 1.1538789 1.1733594 1.2248198 1.2743438 1.4307993 1.4909499 1.5270324 1.5709911 1.6425515 1.6449080 1.6810664 1.6813231 1.7441417 1.7822244 1.8136614 1.8410894 1.9640164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1190.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 282.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 156.279 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.38095 0.90476 526 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232276 -3.4231088 -3.4208569 -3.4207371 -3.4181547 -3.4176295 -2.4778394 -2.0548666 -2.0547086 -2.0546825 -2.0545686 -2.0544371 -2.0536464 -2.0531415 -2.0531137 -2.0523799 -2.0523228 -1.0893658 -1.0818337 -1.0802674 -0.3339764 -0.2601044 0.1362773 0.1909880 0.2128170 0.2642406 0.2988567 0.3063335 0.3511824 0.3999364 0.4056419 0.4087523 0.4144983 0.4303302 0.5022245 0.5914989 0.6163986 0.6802821 0.7483843 0.8072098 0.8315639 0.8441363 0.9090074 0.9144882 0.9887468 1.0223485 1.0836340 1.0890333 1.1375790 1.1745670 1.2933301 1.3364215 1.4349049 1.4676395 1.4815058 1.5554659 1.5733136 1.6477273 1.7051387 1.8118586 1.8503638 1.8816162 1.9605388 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) : 0.1 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 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 471.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 269.672 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.42857 0.90476 527 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232813 -3.4221207 -3.4218516 -3.4206949 -3.4180494 -3.4177325 -2.4777936 -2.0548819 -2.0547545 -2.0547225 -2.0545721 -2.0544579 -2.0536303 -2.0531299 -2.0531110 -2.0523825 -2.0523364 -1.0899809 -1.0819246 -1.0801543 -0.3223109 -0.2647599 0.1286140 0.1891268 0.2147491 0.2683534 0.2978007 0.3074988 0.3612897 0.3901545 0.3975553 0.4070907 0.4078368 0.4313351 0.5041979 0.5821784 0.6252496 0.6668835 0.7405997 0.7983164 0.8413375 0.8446531 0.8933329 0.9194876 0.9703914 1.0372309 1.0727956 1.1172936 1.1603435 1.1951521 1.2951086 1.3246577 1.4500449 1.4662932 1.4999512 1.5750470 1.5928675 1.6586150 1.7222060 1.7262758 1.8521099 1.8878465 1.9326369 1.9752357 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 539.344 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.47619 0.90476 528 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233919 -3.4229273 -3.4210579 -3.4205957 -3.4179411 -3.4178377 -2.4777475 -2.0549116 -2.0547840 -2.0547244 -2.0545558 -2.0544548 -2.0536108 -2.0531273 -2.0530787 -2.0523846 -2.0523487 -1.0902074 -1.0823430 -1.0800503 -0.3111146 -0.2694657 0.1246040 0.1826144 0.2243844 0.2718363 0.2916976 0.3131530 0.3663145 0.3748044 0.3937483 0.4073830 0.4087130 0.4347134 0.5047692 0.5705694 0.6175879 0.6483507 0.7293169 0.8005973 0.8336263 0.8545234 0.8933432 0.9250475 0.9620485 1.0469285 1.0730385 1.1453315 1.1921233 1.2117614 1.2576643 1.3313163 1.4354100 1.5057984 1.5322508 1.5914421 1.6169374 1.6518231 1.6876276 1.7242063 1.8357515 1.9084355 1.9368891 1.9484007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1244.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 267.589 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.52381 0.90476 529 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239353 -3.4234958 -3.4205019 -3.4200667 -3.4179364 -3.4178397 -2.4777049 -2.0549291 -2.0547867 -2.0547284 -2.0545272 -2.0544265 -2.0535959 -2.0530847 -2.0530493 -2.0523732 -2.0523502 -1.0900300 -1.0830515 -1.0799644 -0.3017114 -0.2736836 0.1272234 0.1770161 0.2320154 0.2744397 0.2867712 0.3164379 0.3619245 0.3637265 0.3908427 0.4114665 0.4148970 0.4403260 0.5001922 0.5621840 0.5943474 0.6308498 0.7201561 0.8114138 0.8174725 0.8712992 0.8873156 0.9520859 0.9594724 1.0534726 1.0810646 1.1436211 1.1768040 1.2246964 1.2663860 1.3772406 1.4285446 1.5206003 1.5607977 1.5763685 1.6024936 1.6743752 1.7192769 1.7371022 1.8014891 1.8806642 1.9522568 1.9781928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2699.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1214.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 274.543 Mflops Seclr4(Backtransform (CPU)) : 0.020 311.501 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.57143 0.90476 530 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247839 -3.4235836 -3.4204223 -3.4192373 -3.4180189 -3.4177544 -2.4776698 -2.0549281 -2.0547854 -2.0547021 -2.0545079 -2.0544080 -2.0535693 -2.0530780 -2.0530155 -2.0523553 -2.0523327 -1.0894782 -1.0839977 -1.0799006 -0.2951085 -0.2767839 0.1373112 0.1733592 0.2320788 0.2773794 0.2834200 0.3168883 0.3527016 0.3584074 0.3865007 0.4153834 0.4250878 0.4479110 0.4945600 0.5545541 0.5637194 0.6183683 0.7178571 0.7973791 0.8413925 0.8802954 0.8882836 0.9513857 0.9863279 1.0451003 1.0857264 1.1178725 1.1464282 1.2550663 1.3002739 1.4212193 1.4422531 1.5094239 1.5521849 1.5736661 1.6222753 1.7033090 1.7334012 1.7704315 1.7931660 1.8502501 1.9264502 1.9448400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.640 92.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 251.132 Mflops Seclr4(Backtransform (CPU)) : 0.030 207.667 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 4.0 K= 1.23810 0.61905 0.90476 531 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253963 -3.4236471 -3.4203653 -3.4186417 -3.4180786 -3.4176924 -2.4776447 -2.0549183 -2.0547904 -2.0547088 -2.0544963 -2.0544127 -2.0535480 -2.0530960 -2.0530033 -2.0523864 -2.0523365 -1.0886201 -1.0851125 -1.0798593 -0.2916970 -0.2782555 0.1536432 0.1713909 0.2225914 0.2804944 0.2822411 0.3154803 0.3470529 0.3542930 0.3803601 0.4194901 0.4324582 0.4572837 0.4954708 0.5348366 0.5435823 0.6097552 0.7240587 0.7882395 0.8651054 0.8868130 0.9031932 0.9482240 0.9952906 1.0233988 1.0416447 1.1363468 1.1511476 1.2879147 1.2939139 1.4236190 1.4777203 1.5253196 1.5765640 1.5862097 1.6275631 1.6949754 1.7291037 1.7786461 1.8053692 1.8600798 1.8699946 1.9135715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1369.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 586.885 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.66667 0.90476 532 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4257185 -3.4236807 -3.4203358 -3.4183309 -3.4181100 -3.4176604 -2.4776317 -2.0549211 -2.0547942 -2.0547160 -2.0545030 -2.0544105 -2.0535580 -2.0530941 -2.0530303 -2.0523861 -2.0523497 -1.0875634 -1.0862941 -1.0798398 -0.2906619 -0.2784950 0.1702850 0.1717474 0.2079921 0.2805340 0.2841924 0.3141232 0.3443264 0.3525149 0.3753722 0.4221456 0.4357213 0.4664835 0.5028446 0.5136673 0.5323929 0.6051922 0.7328106 0.7806832 0.8787884 0.9038895 0.9242692 0.9458140 0.9676203 0.9969926 1.0255697 1.1519725 1.1806999 1.2563563 1.3113535 1.4221612 1.4976093 1.5498955 1.5838567 1.6312121 1.6500992 1.6652175 1.7364498 1.7431585 1.7877313 1.8159933 1.8624002 1.9598863 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1129.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 188.184 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.33333 0.95238 533 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236537 -3.4235506 -3.4204079 -3.4203044 -3.4182539 -3.4175351 -2.4778901 -2.0548689 -2.0547345 -2.0546881 -2.0546081 -2.0544741 -2.0536726 -2.0532254 -2.0531260 -2.0523726 -2.0523044 -1.0884576 -1.0819263 -1.0803999 -0.3459079 -0.2559945 0.1412190 0.1905184 0.2209616 0.2604134 0.2921301 0.3132733 0.3406450 0.4041202 0.4084177 0.4202964 0.4233586 0.4318155 0.5021224 0.5925760 0.6052906 0.6951809 0.7442561 0.8173638 0.8255332 0.8580313 0.9100996 0.9134103 1.0009276 1.0120106 1.0899193 1.0929128 1.1165765 1.1616386 1.2411973 1.3553878 1.3970832 1.4754724 1.5001307 1.5489489 1.5815565 1.6289324 1.6814548 1.8141664 1.8829957 1.9063384 1.9433930 1.9796430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1409.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 663.101 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.38095 0.95238 534 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237111 -3.4226017 -3.4213636 -3.4202607 -3.4181520 -3.4176316 -2.4778301 -2.0548553 -2.0547384 -2.0547036 -2.0545793 -2.0544540 -2.0536307 -2.0531452 -2.0531161 -2.0523746 -2.0523185 -1.0893305 -1.0819926 -1.0802443 -0.3334481 -0.2591171 0.1356688 0.1959800 0.2080212 0.2640507 0.2971497 0.3088357 0.3506185 0.3978103 0.4010984 0.4143544 0.4149404 0.4299225 0.5003792 0.5893695 0.6069512 0.6822791 0.7482200 0.8058897 0.8356467 0.8548978 0.8960764 0.9255854 0.9845558 1.0165745 1.0707620 1.1167572 1.1369604 1.1790705 1.2986676 1.3232243 1.4347773 1.4499326 1.4941931 1.5574839 1.5902137 1.6288386 1.7221496 1.8142671 1.8602393 1.8827425 1.9581952 1.9946004 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) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1429.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 463.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.597 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.42857 0.95238 535 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238241 -3.4224399 -3.4215394 -3.4201632 -3.4180430 -3.4177375 -2.4777666 -2.0548965 -2.0547733 -2.0547403 -2.0545611 -2.0544461 -2.0536255 -2.0531199 -2.0531105 -2.0523793 -2.0523338 -1.0898720 -1.0823810 -1.0800904 -0.3204484 -0.2624689 0.1287077 0.1909029 0.2129376 0.2674288 0.2956888 0.3119527 0.3583077 0.3826833 0.3957110 0.4100894 0.4136279 0.4307710 0.4996365 0.5747986 0.6042622 0.6639320 0.7415708 0.8000962 0.8430186 0.8656345 0.8877822 0.9186301 0.9780957 1.0276430 1.0659042 1.1414464 1.1796381 1.2028091 1.2701872 1.3315437 1.4622431 1.4652930 1.4761647 1.5878372 1.6005488 1.6550316 1.7299947 1.7589811 1.8563152 1.9098480 1.9349352 1.9568052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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)) : 0.050 1651.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1031.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 248.294 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.47619 0.95238 536 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4239348 -3.4234964 -3.4205013 -3.4200666 -3.4179362 -3.4178392 -2.4777051 -2.0549249 -2.0547696 -2.0547321 -2.0545240 -2.0544233 -2.0535893 -2.0530864 -2.0530569 -2.0523635 -2.0523338 -1.0900319 -1.0830513 -1.0799507 -0.3083228 -0.2657532 0.1260869 0.1806362 0.2252730 0.2697343 0.2915730 0.3179111 0.3601163 0.3683041 0.3906482 0.4121730 0.4133114 0.4345497 0.4954610 0.5634645 0.5901849 0.6397543 0.7326311 0.8094172 0.8221862 0.8793337 0.8909157 0.9258454 0.9816258 1.0388566 1.0724134 1.1549833 1.1918637 1.2197423 1.2508328 1.3625930 1.4350179 1.5082359 1.5283633 1.5990190 1.6153140 1.6628633 1.7048537 1.7495397 1.8292599 1.8969845 1.9528113 1.9758696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1422.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 362.254 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.52381 0.95238 537 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244369 -3.4240335 -3.4199804 -3.4195828 -3.4179301 -3.4178415 -2.4776510 -2.0549466 -2.0547728 -2.0547234 -2.0545104 -2.0544071 -2.0535619 -2.0530619 -2.0530077 -2.0523535 -2.0523278 -1.0898062 -1.0839515 -1.0798370 -0.2982986 -0.2686593 0.1302738 0.1727550 0.2326311 0.2717266 0.2879007 0.3222976 0.3563407 0.3573837 0.3850381 0.4141631 0.4203505 0.4405092 0.4881190 0.5554021 0.5666002 0.6181518 0.7278046 0.8029731 0.8308606 0.8859440 0.8916753 0.9390859 0.9899572 1.0432043 1.0845877 1.1353908 1.1529899 1.2482218 1.2962264 1.4160166 1.4171281 1.5419391 1.5700743 1.5822286 1.6196840 1.6727684 1.7303705 1.7569865 1.7850927 1.8590856 1.9695770 1.9785602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 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) : 0.5 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1336.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 225.955 Mflops Seclr4(Backtransform (CPU)) : 0.320 19.344 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.4, HORB = 0.0, DIAG = 1.9 K= 1.23810 0.57143 0.95238 538 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251775 -3.4241117 -3.4199129 -3.4188637 -3.4180018 -3.4177670 -2.4776090 -2.0549443 -2.0547770 -2.0547233 -2.0545061 -2.0544012 -2.0535440 -2.0530568 -2.0529959 -2.0523455 -2.0523236 -1.0892332 -1.0850138 -1.0797543 -0.2911372 -0.2708854 0.1412301 0.1675225 0.2302121 0.2754448 0.2852527 0.3234571 0.3506729 0.3517356 0.3781067 0.4166009 0.4293102 0.4485398 0.4838596 0.5379405 0.5460482 0.6037396 0.7312065 0.7932298 0.8587041 0.8883308 0.8985880 0.9393948 0.9998000 1.0273348 1.0529116 1.1393622 1.1497417 1.2922853 1.3175143 1.4078165 1.4713508 1.5439808 1.5840641 1.5955852 1.6318248 1.7003817 1.7200435 1.7712777 1.7894518 1.8487953 1.9138836 1.9403362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 621 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1330.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 149.911 Mflops Seclr4(Backtransform (CPU)) : 0.020 308.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.3 K= 1.28571 0.61905 0.95238 539 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4256508 -3.4241614 -3.4198700 -3.4184064 -3.4180476 -3.4177188 -2.4775823 -2.0549364 -2.0547761 -2.0547297 -2.0544914 -2.0543994 -2.0535470 -2.0530508 -2.0529956 -2.0523839 -2.0523415 -1.0883837 -1.0861569 -1.0797043 -0.2870279 -0.2722138 0.1558673 0.1646296 0.2198062 0.2797162 0.2837033 0.3223260 0.3470207 0.3495547 0.3714698 0.4194563 0.4350604 0.4589167 0.4859315 0.5114392 0.5352682 0.5955760 0.7402315 0.7886803 0.8821282 0.8999027 0.9117142 0.9372847 0.9804201 0.9990546 1.0202908 1.1534682 1.1828129 1.2972455 1.3352242 1.4015116 1.5037176 1.5626678 1.6056531 1.6275542 1.6305722 1.6733422 1.7254611 1.7841655 1.8059625 1.8306978 1.8892208 1.9230397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1168.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 305.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 636.798 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.6, HORB = 0.0, DIAG = 1.3 K= 1.33333 0.66667 0.95238 540 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258143 -3.4241791 -3.4198554 -3.4182506 -3.4180634 -3.4177022 -2.4775733 -2.0549317 -2.0547769 -2.0547381 -2.0544865 -2.0544003 -2.0535573 -2.0530768 -2.0530204 -2.0524053 -2.0523638 -1.0875000 -1.0871392 -1.0796878 -0.2857284 -0.2726328 0.1636905 0.1644539 0.2124501 0.2815790 0.2831534 0.3215600 0.3457642 0.3491812 0.3686228 0.4207152 0.4368640 0.4665254 0.4896423 0.4967621 0.5297813 0.5928941 0.7453836 0.7867804 0.8882359 0.9111174 0.9355543 0.9376812 0.9592216 0.9624864 1.0211640 1.1571386 1.2129607 1.2714531 1.3539998 1.3989190 1.5135177 1.5795114 1.6013451 1.6364093 1.6438147 1.6718009 1.7487646 1.7551181 1.7832173 1.8309724 1.8784522 1.9793730 1.9826587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2093.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1322.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 376.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.104 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.28571 1.00000 541 MATRIX SIZE 631 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4240391 -3.4239558 -3.4199936 -3.4199100 -3.4183447 -3.4174468 -2.4779504 -2.0547992 -2.0547207 -2.0546405 -2.0545977 -2.0544787 -2.0536551 -2.0532729 -2.0531034 -2.0523742 -2.0522649 -1.0873699 -1.0820368 -1.0805607 -0.3575754 -0.2536062 0.1387356 0.1946161 0.2351104 0.2573766 0.2873474 0.3198220 0.3309660 0.4076463 0.4106519 0.4314870 0.4324296 0.4359892 0.5078609 0.5768521 0.6138049 0.7086442 0.7300554 0.8244660 0.8266432 0.8694543 0.9035531 0.9070718 0.9815884 1.0395964 1.0908535 1.1078445 1.1130279 1.1551817 1.1763246 1.3356690 1.3955800 1.4948651 1.5168544 1.5432397 1.5742330 1.6520271 1.6525385 1.7793332 1.8476950 1.8726457 1.9348271 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) : 0.3 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)) : 0.240 1071.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 263.856 Mflops Seclr4(Backtransform (CPU)) : 0.360 17.978 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.33333 1.00000 542 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4241005 -3.4230685 -3.4208876 -3.4198645 -3.4182499 -3.4175369 -2.4778807 -2.0548661 -2.0547435 -2.0546803 -2.0545846 -2.0544776 -2.0536514 -2.0532206 -2.0531200 -2.0523845 -2.0523088 -1.0884248 -1.0820871 -1.0803764 -0.3451256 -0.2553237 0.1411359 0.1916814 0.2196962 0.2605176 0.2908426 0.3146784 0.3403724 0.4041301 0.4045734 0.4230838 0.4235023 0.4311108 0.5016564 0.5887026 0.5982466 0.6953855 0.7464823 0.8155423 0.8294362 0.8660069 0.8937895 0.9283986 0.9981747 1.0050059 1.0750354 1.1148886 1.1255265 1.1676518 1.2434816 1.3479941 1.3823108 1.4661945 1.5195829 1.5455994 1.5876236 1.6216469 1.7006418 1.8200479 1.8842235 1.9127092 1.9232131 1.9887697 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.250 114.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 248.560 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 3.7 K= 1.09524 0.38095 1.00000 543 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4242131 -3.4220299 -3.4219411 -3.4197705 -3.4181418 -3.4176398 -2.4778030 -2.0548769 -2.0547537 -2.0547216 -2.0545859 -2.0544652 -2.0536281 -2.0531498 -2.0531055 -2.0523915 -2.0523169 -1.0892272 -1.0824541 -1.0801799 -0.3311897 -0.2572359 0.1355881 0.2008329 0.2030517 0.2638738 0.2944792 0.3128568 0.3490351 0.3908416 0.3988056 0.4161584 0.4203603 0.4286606 0.4984812 0.5800653 0.5896383 0.6783364 0.7509073 0.8040110 0.8444378 0.8746789 0.8823368 0.9171347 0.9963939 1.0114187 1.0656426 1.1325962 1.1667954 1.1922234 1.2921308 1.3070956 1.4201896 1.4345578 1.4944394 1.5827987 1.5938212 1.6321515 1.7633494 1.8195102 1.8816784 1.8832586 1.9331766 1.9825598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 833.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 280.165 Mflops Seclr4(Backtransform (CPU)) : 0.030 211.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.42857 1.00000 544 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243289 -3.4230215 -3.4209683 -3.4196734 -3.4180325 -3.4177447 -2.4777241 -2.0549086 -2.0547643 -2.0547565 -2.0545468 -2.0544396 -2.0535894 -2.0530787 -2.0530550 -2.0523908 -2.0523091 -1.0897009 -1.0830931 -1.0799907 -0.3171881 -0.2591870 0.1294109 0.1877675 0.2152459 0.2664503 0.2946702 0.3165164 0.3543431 0.3756663 0.3924731 0.4132872 0.4172437 0.4306723 0.4940401 0.5656844 0.5812012 0.6530832 0.7459138 0.8049691 0.8355366 0.8845882 0.8852987 0.9055938 1.0072852 1.0271441 1.0672263 1.1520067 1.2109160 1.2153074 1.2374302 1.3473848 1.4345377 1.4608087 1.4869602 1.6021764 1.6082743 1.6816207 1.7381908 1.7958971 1.8507230 1.9025562 1.9558525 1.9590757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1071.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 191.079 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 1.19048 0.47619 1.00000 545 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4244368 -3.4240337 -3.4199807 -3.4195829 -3.4179304 -3.4178414 -2.4776511 -2.0549488 -2.0547714 -2.0547708 -2.0545070 -2.0544181 -2.0535819 -2.0530470 -2.0530243 -2.0523837 -2.0523247 -1.0898082 -1.0839517 -1.0798247 -0.3045630 -0.2610216 0.1280687 0.1752298 0.2281467 0.2680312 0.2921114 0.3234678 0.3541077 0.3625295 0.3854537 0.4147355 0.4169095 0.4351236 0.4860189 0.5564769 0.5654855 0.6242158 0.7403589 0.8108543 0.8204562 0.8850503 0.8918803 0.9198442 1.0108919 1.0402533 1.0817090 1.1576139 1.1636636 1.2402197 1.2756161 1.3886040 1.4162942 1.5258367 1.5265158 1.6184071 1.6236221 1.6731165 1.7387413 1.7660177 1.8098384 1.8731934 1.9839266 1.9947753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1266.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 471.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 619.014 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.23810 0.52381 1.00000 546 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4248856 -3.4245277 -3.4195068 -3.4191541 -3.4179229 -3.4178444 -2.4775903 -2.0549415 -2.0547681 -2.0547576 -2.0545084 -2.0543927 -2.0535388 -2.0530196 -2.0529817 -2.0523595 -2.0523182 -1.0895546 -1.0849620 -1.0796936 -0.2944922 -0.2625853 0.1331887 0.1659666 0.2338260 0.2704533 0.2891418 0.3291595 0.3499540 0.3537806 0.3774717 0.4145822 0.4248742 0.4410820 0.4779904 0.5424141 0.5482023 0.6012838 0.7406747 0.7963723 0.8461778 0.8868543 0.8949451 0.9291006 1.0096323 1.0343281 1.0693400 1.1471528 1.1541595 1.2850403 1.3104588 1.4065046 1.4422105 1.5658474 1.5851110 1.6000919 1.6450186 1.6782384 1.7330054 1.7560815 1.7869626 1.8465262 1.9625828 1.9916403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 619 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1248.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 479.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 306.529 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.28571 0.57143 1.00000 547 MATRIX SIZE 619 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255004 -3.4245936 -3.4194512 -3.4185597 -3.4179819 -3.4177820 -2.4775468 -2.0549579 -2.0547743 -2.0547417 -2.0544947 -2.0544009 -2.0535463 -2.0530207 -2.0529951 -2.0523661 -2.0523268 -1.0889825 -1.0860496 -1.0796037 -0.2876535 -0.2637307 0.1433619 0.1599933 0.2297510 0.2750386 0.2868046 0.3301968 0.3453888 0.3512222 0.3693928 0.4168939 0.4326994 0.4493998 0.4743414 0.5150115 0.5383989 0.5878881 0.7482361 0.7923165 0.8763704 0.8946195 0.8989284 0.9279520 1.0012229 1.0049511 1.0252687 1.1582224 1.1849615 1.3180340 1.3405728 1.3950243 1.4913937 1.5810994 1.6073182 1.6270641 1.6424892 1.6895331 1.7093492 1.7670851 1.8112706 1.8477958 1.9226706 1.9364901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 620 2 Time for al,bl (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2648.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 305.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 190.282 Mflops Seclr4(Backtransform (CPU)) : 0.010 624.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 1.33333 0.61905 1.00000 548 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4258234 -3.4246278 -3.4194225 -3.4182505 -3.4180131 -3.4177489 -2.4775241 -2.0549385 -2.0547706 -2.0547488 -2.0544767 -2.0543823 -2.0535404 -2.0530297 -2.0529816 -2.0523850 -2.0523475 -1.0881669 -1.0871250 -1.0795582 -0.2842463 -0.2643373 0.1530626 0.1570958 0.2223095 0.2786856 0.2855489 0.3288802 0.3427587 0.3517707 0.3640028 0.4194301 0.4370944 0.4610296 0.4746111 0.4909180 0.5307173 0.5819398 0.7555706 0.7940558 0.8894558 0.9057593 0.9240578 0.9289986 0.9629033 0.9653651 1.0182874 1.1634247 1.2259688 1.3036783 1.3806497 1.3858394 1.5178926 1.5962676 1.6176527 1.6253696 1.6404729 1.6725036 1.7480720 1.7844132 1.8066744 1.8473305 1.9134421 1.9281794 1.9960831 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1207.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 122.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.085 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.0 K= 0.38095 0.38095 0.38095 549 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259094 -3.4250349 -3.4190330 -3.4181774 -3.4179760 -3.4177835 -2.4774754 -2.0549568 -2.0549363 -2.0546254 -2.0545875 -2.0543987 -2.0535893 -2.0530282 -2.0529809 -2.0524426 -2.0523552 -1.0880882 -1.0878362 -1.0794169 -0.2932831 -0.2428381 0.1340343 0.1505570 0.2357417 0.2757386 0.2898917 0.3357749 0.3411137 0.3613410 0.3618387 0.4090795 0.4202832 0.4383218 0.4654581 0.5342324 0.5353632 0.5511251 0.7947749 0.8122841 0.8302320 0.8353031 0.8987452 0.9165677 1.0024165 1.0186268 1.0709743 1.2292678 1.2705229 1.3071672 1.3371621 1.3632315 1.4080362 1.4665705 1.6173974 1.6572729 1.7487297 1.7592506 1.7629416 1.7846055 1.8524038 1.9217655 1.9668059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2015.036 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1209.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 298.524 Mflops Seclr4(Backtransform (CPU)) : 0.010 621.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 0.42857 0.42857 0.38095 550 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259775 -3.4256532 -3.4184412 -3.4181240 -3.4179126 -3.4178406 -2.4774049 -2.0549933 -2.0549449 -2.0545965 -2.0545397 -2.0543842 -2.0535661 -2.0529687 -2.0529178 -2.0524345 -2.0523957 -1.0884609 -1.0883507 -1.0792500 -0.2850669 -0.2380781 0.1300402 0.1376173 0.2482984 0.2772481 0.2866365 0.3385831 0.3474311 0.3548450 0.3557210 0.4133393 0.4226474 0.4396314 0.4521214 0.5016106 0.5349541 0.5390987 0.7919056 0.8198912 0.8435767 0.8537938 0.9071307 0.9253755 0.9638516 0.9944530 1.0272283 1.2501237 1.2783726 1.3199038 1.3716616 1.4315311 1.4665095 1.5546619 1.6201580 1.6365384 1.7134664 1.7516078 1.7919658 1.7964780 1.8345701 1.8917225 1.9464991 1.9965469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1099.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 193.057 Mflops Seclr4(Backtransform (CPU)) : 0.010 621.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 0.47619 0.47619 0.38095 551 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260131 -3.4259769 -3.4181334 -3.4180973 -3.4178798 -3.4178723 -2.4773681 -2.0550144 -2.0549693 -2.0545981 -2.0545387 -2.0543801 -2.0536009 -2.0529169 -2.0529032 -2.0524443 -2.0524402 -1.0886449 -1.0886203 -1.0791652 -0.2811490 -0.2351037 0.1285007 0.1310375 0.2548394 0.2779394 0.2850279 0.3380983 0.3494929 0.3512288 0.3537915 0.4263567 0.4270635 0.4403328 0.4422316 0.4743788 0.5326733 0.5347259 0.7926395 0.8338967 0.8477916 0.8639842 0.9161826 0.9370857 0.9465377 0.9764098 0.9830953 1.2601767 1.2813707 1.3447577 1.3690567 1.4966663 1.5205283 1.6241392 1.6320044 1.6431396 1.6541578 1.6970286 1.7307464 1.8259143 1.8807305 1.8956926 1.9365313 1.9976670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2093.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1141.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 276.848 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.058 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.00000 1.00000 0.38095 552 MATRIX SIZE 631 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252020 -3.4252020 -3.4187123 -3.4187123 -3.4186264 -3.4171878 -2.4782151 -2.0546926 -2.0546926 -2.0545947 -2.0545947 -2.0545509 -2.0535858 -2.0533018 -2.0531719 -2.0523712 -2.0521681 -1.0825198 -1.0825198 -1.0813633 -0.3878921 -0.2698496 0.1173409 0.2367993 0.2516256 0.2516256 0.3007336 0.3387842 0.3387842 0.4124023 0.4184529 0.4628540 0.4828272 0.4828272 0.5102933 0.6270237 0.6733599 0.6733599 0.6757314 0.7435123 0.8418401 0.8487761 0.8907836 0.8907836 0.8992726 0.9157563 1.0870127 1.1068922 1.1068922 1.2741457 1.3413222 1.3413222 1.3620879 1.4776309 1.5258418 1.5258418 1.5579158 1.5933938 1.5949579 1.7527686 1.7604264 1.7604264 1.7880504 1.9150769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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)) : 0.040 2093.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1196.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 240.997 Mflops Seclr4(Backtransform (CPU)) : 0.050 127.412 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.42857 0.38095 0.42857 553 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259061 -3.4253737 -3.4187088 -3.4181880 -3.4179371 -3.4178186 -2.4774401 -2.0549659 -2.0549586 -2.0546023 -2.0545967 -2.0544000 -2.0535622 -2.0530017 -2.0529669 -2.0524481 -2.0524065 -1.0885579 -1.0878174 -1.0793334 -0.2881494 -0.2417305 0.1332941 0.1429736 0.2423023 0.2774036 0.2867422 0.3386544 0.3434442 0.3559498 0.3597578 0.4111020 0.4225248 0.4391849 0.4596389 0.5129790 0.5365698 0.5466506 0.7964521 0.8190490 0.8320290 0.8458292 0.9058017 0.9211130 0.9686062 1.0085226 1.0527244 1.2315932 1.2869230 1.3126573 1.3454310 1.4096331 1.4311586 1.5168071 1.6163938 1.6454710 1.7409377 1.7530038 1.7716133 1.7893632 1.8311630 1.9103111 1.9741876 1.9884964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 619 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1581.178 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1078.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 241.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 306.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.47619 0.42857 0.42857 554 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259583 -3.4258496 -3.4182526 -3.4181459 -3.4178881 -3.4178635 -2.4773864 -2.0549927 -2.0549517 -2.0545767 -2.0545454 -2.0543797 -2.0535761 -2.0529431 -2.0529090 -2.0524367 -2.0524043 -1.0887097 -1.0883300 -1.0792076 -0.2826812 -0.2371329 0.1303356 0.1334907 0.2516832 0.2787280 0.2843243 0.3382996 0.3495116 0.3518040 0.3546755 0.4177233 0.4271788 0.4407393 0.4471039 0.4858870 0.5351125 0.5367138 0.7964733 0.8283728 0.8417988 0.8611363 0.9130961 0.9296509 0.9427984 0.9856889 1.0103422 1.2556444 1.3000029 1.3230499 1.3581288 1.4640617 1.4891521 1.5948275 1.6161239 1.6504585 1.6837799 1.7149287 1.7685062 1.8085234 1.8714581 1.8905783 1.9489630 1.9857314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 618 2 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) : 2.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 462.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 247.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.313 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.1, HORB = 0.0, DIAG = 1.8 K= 0.52381 0.47619 0.42857 555 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260132 -3.4259763 -3.4181319 -3.4180975 -3.4178792 -3.4178712 -2.4773681 -2.0550034 -2.0549641 -2.0545790 -2.0545445 -2.0543763 -2.0535741 -2.0529178 -2.0529019 -2.0524435 -2.0524173 -1.0886339 -1.0886307 -1.0791648 -0.2809720 -0.2353448 0.1295069 0.1302754 0.2547456 0.2794785 0.2833855 0.3380197 0.3499825 0.3501615 0.3540912 0.4272445 0.4280307 0.4402969 0.4427374 0.4715552 0.5324646 0.5353703 0.7974912 0.8392900 0.8450535 0.8572438 0.9172479 0.9351900 0.9563071 0.9576038 0.9893496 1.2637460 1.3048373 1.3402650 1.3456522 1.5039911 1.5116082 1.6278122 1.6321701 1.6516443 1.6524875 1.7020773 1.7176249 1.8304128 1.8879984 1.9043212 1.9388154 1.9932182 1.9937087 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) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.230 1123.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 499.468 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.230 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.95238 0.42857 556 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251693 -3.4251649 -3.4187515 -3.4187479 -3.4186189 -3.4171957 -2.4782053 -2.0547548 -2.0547329 -2.0545963 -2.0545936 -2.0545327 -2.0536061 -2.0532908 -2.0531670 -2.0523559 -2.0522249 -1.0826976 -1.0825018 -1.0813529 -0.3846122 -0.2733649 0.1224762 0.2364789 0.2508106 0.2519569 0.3016490 0.3345235 0.3374308 0.4116542 0.4208174 0.4619816 0.4796003 0.4797858 0.5140198 0.6218683 0.6564387 0.6736406 0.6865379 0.7500295 0.8410729 0.8419580 0.8925279 0.8994429 0.9054023 0.9253923 1.0729327 1.0940919 1.1007833 1.2831571 1.3423920 1.3467997 1.3571092 1.4735382 1.5382964 1.5420307 1.5764133 1.5869248 1.6162289 1.7110687 1.7438350 1.7766632 1.8101823 1.9358672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1303.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 532.630 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.38095 0.47619 557 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4258142 -3.4256352 -3.4184561 -3.4182810 -3.4178974 -3.4178578 -2.4774216 -2.0549824 -2.0549658 -2.0545917 -2.0545674 -2.0543900 -2.0535863 -2.0529565 -2.0529494 -2.0524433 -2.0524215 -1.0888556 -1.0877543 -1.0792906 -0.2853095 -0.2412502 0.1340451 0.1376445 0.2464663 0.2779785 0.2848573 0.3390815 0.3471288 0.3518541 0.3584964 0.4114002 0.4274480 0.4405337 0.4552219 0.4988083 0.5380904 0.5439706 0.7975019 0.8230908 0.8301660 0.8621296 0.9119182 0.9222048 0.9407047 1.0068907 1.0400241 1.2320321 1.2987321 1.3125531 1.3454870 1.4439759 1.4460561 1.5632629 1.5997482 1.6633909 1.7116596 1.7176192 1.7656358 1.7850499 1.8638118 1.8954965 1.9763073 1.9986583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 622 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2673.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1266.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 179.249 Mflops Seclr4(Backtransform (CPU)) : 0.130 47.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 2.1 K= 0.52381 0.42857 0.47619 558 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4259584 -3.4258497 -3.4182526 -3.4181467 -3.4178882 -3.4178639 -2.4773864 -2.0549887 -2.0549681 -2.0545848 -2.0545526 -2.0543862 -2.0535770 -2.0529447 -2.0529093 -2.0524418 -2.0524144 -1.0887092 -1.0883307 -1.0792081 -0.2824184 -0.2374901 0.1315927 0.1325936 0.2515198 0.2801607 0.2827810 0.3381971 0.3491272 0.3515658 0.3548284 0.4189075 0.4279521 0.4407968 0.4474763 0.4830553 0.5341262 0.5382031 0.7989024 0.8348768 0.8369136 0.8597682 0.9144092 0.9287218 0.9412069 0.9798958 1.0126453 1.2531229 1.3166487 1.3293345 1.3394693 1.4667035 1.4864422 1.5915173 1.6221697 1.6572537 1.6827881 1.7082413 1.7646370 1.8129290 1.8759224 1.8924920 1.9482407 1.9827295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1139.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 249.661 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.90476 0.47619 559 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250677 -3.4250544 -3.4188663 -3.4188534 -3.4185948 -3.4172185 -2.4781772 -2.0547701 -2.0547397 -2.0545955 -2.0545731 -2.0545236 -2.0536380 -2.0533391 -2.0531634 -2.0523686 -2.0522929 -1.0832154 -1.0824513 -1.0812888 -0.3789114 -0.2763803 0.1296079 0.2340841 0.2502810 0.2527628 0.3043311 0.3231401 0.3344868 0.4103465 0.4236004 0.4593369 0.4722388 0.4725371 0.5222790 0.6050806 0.6496219 0.6721666 0.6943624 0.7684291 0.8256659 0.8413629 0.8931001 0.8945074 0.9264471 0.9539453 1.0572723 1.0848112 1.1020915 1.2893466 1.3241002 1.3395440 1.3575733 1.4645283 1.5402268 1.5682758 1.5796905 1.6140588 1.6464427 1.6777346 1.7350294 1.8032225 1.8379532 1.9720765 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) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.550 472.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 270.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.95238 0.47619 560 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252214 -3.4250437 -3.4188735 -3.4186989 -3.4186116 -3.4172035 -2.4781956 -2.0547606 -2.0547392 -2.0545840 -2.0545838 -2.0545207 -2.0536184 -2.0532910 -2.0531742 -2.0523356 -2.0522401 -1.0827032 -1.0826556 -1.0813428 -0.3811484 -0.2770431 0.1275899 0.2357792 0.2503736 0.2526313 0.3025016 0.3300386 0.3361415 0.4112040 0.4230727 0.4611338 0.4750086 0.4794834 0.5162702 0.6215738 0.6388217 0.6806606 0.6871053 0.7559066 0.8339666 0.8455184 0.8919060 0.9006425 0.9175101 0.9334828 1.0591685 1.0787689 1.1014251 1.2883299 1.3295842 1.3559549 1.3705816 1.4705622 1.5475526 1.5592184 1.5815422 1.5821467 1.6395394 1.6878948 1.7369767 1.7779149 1.8313952 1.9507131 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) : 0.1 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) : 2.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1268.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 476.312 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 0.9 K= 0.57143 0.42857 0.52381 561 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4259776 -3.4256538 -3.4184430 -3.4181257 -3.4179129 -3.4178415 -2.4774049 -2.0549997 -2.0549913 -2.0546099 -2.0545792 -2.0544039 -2.0535875 -2.0529813 -2.0529417 -2.0524569 -2.0524501 -1.0884572 -1.0883563 -1.0792517 -0.2843318 -0.2390781 0.1318583 0.1367880 0.2478929 0.2798384 0.2837017 0.3383174 0.3466472 0.3542223 0.3558348 0.4173932 0.4227121 0.4396153 0.4530846 0.4952301 0.5338646 0.5416136 0.7985441 0.8296364 0.8378000 0.8491309 0.9103862 0.9252279 0.9579089 0.9821450 1.0303553 1.2455882 1.3052275 1.3255263 1.3491849 1.4400624 1.4590255 1.5550805 1.6245354 1.6450767 1.7097462 1.7424374 1.7890914 1.7990373 1.8438262 1.8943048 1.9587809 1.9769172 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 509.204 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.094 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.85714 0.52381 562 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4248997 -3.4248741 -3.4190532 -3.4190267 -3.4185537 -3.4172559 -2.4781331 -2.0547995 -2.0547486 -2.0545915 -2.0545526 -2.0544674 -2.0536345 -2.0533251 -2.0531659 -2.0523474 -2.0523088 -1.0840227 -1.0823710 -1.0811760 -0.3709994 -0.2787957 0.1379366 0.2270477 0.2529219 0.2541708 0.3063380 0.3086764 0.3300247 0.4070685 0.4264696 0.4549928 0.4633904 0.4659202 0.5319486 0.5860853 0.6463745 0.6705365 0.7004678 0.7915946 0.8100498 0.8400047 0.8747065 0.8925053 0.9502006 0.9949096 1.0567757 1.0840552 1.1048097 1.2867126 1.2963514 1.3311469 1.3619506 1.4538669 1.5089452 1.5893289 1.5916628 1.6560341 1.6639604 1.6775272 1.7466509 1.8420203 1.8579593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 642 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 642 128 allocate hpanel 0.6 MB dimensions 642 128 allocate spanelus 0.6 MB dimensions 642 128 allocate slen 0.6 MB dimensions 642 128 allocate x2 0.6 MB dimensions 642 128 allocate legendre 8.2 MB dimensions 642 13 128 allocate al,bl (row) 0.2 MB dimensions 642 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 642 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.180 1470.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 289.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.90476 0.52381 563 MATRIX SIZE 642 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252030 -3.4248518 -3.4190681 -3.4187228 -3.4185870 -3.4172259 -2.4781675 -2.0547799 -2.0547634 -2.0545870 -2.0545663 -2.0545245 -2.0536359 -2.0533457 -2.0531804 -2.0523659 -2.0522815 -1.0831992 -1.0826238 -1.0812780 -0.3753168 -0.2800932 0.1344826 0.2327377 0.2509374 0.2536755 0.3050171 0.3187063 0.3330601 0.4104900 0.4249441 0.4585670 0.4676363 0.4743983 0.5223370 0.6075481 0.6316827 0.6776916 0.6962687 0.7710500 0.8234768 0.8449709 0.8878185 0.8985667 0.9354253 0.9593573 1.0445667 1.0734522 1.1061126 1.2845280 1.3147177 1.3548891 1.3788730 1.4604026 1.5430449 1.5766802 1.5783493 1.6045828 1.6677050 1.6786637 1.7325136 1.8022995 1.8579282 1.9750517 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) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1780.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 423.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 170.392 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.605 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 1.00000 0.80952 0.57143 564 MATRIX SIZE 644 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246709 -3.4246270 -3.4193093 -3.4192648 -3.4184978 -3.4173081 -2.4780772 -2.0548173 -2.0547724 -2.0546149 -2.0545549 -2.0544788 -2.0536437 -2.0533447 -2.0531713 -2.0523723 -2.0523458 -1.0850479 -1.0822697 -1.0810254 -0.3611806 -0.2806382 0.1462505 0.2161369 0.2562949 0.2579189 0.2876414 0.3145299 0.3242542 0.4019444 0.4276389 0.4490372 0.4538248 0.4631109 0.5415349 0.5705617 0.6402919 0.6702180 0.7084685 0.7942978 0.8143344 0.8387215 0.8499259 0.8828419 0.9774158 1.0362652 1.0719318 1.0952374 1.1129755 1.2658020 1.2732784 1.3254776 1.3709314 1.4394816 1.4616476 1.5997852 1.6123766 1.6657446 1.6954466 1.7011464 1.7841319 1.8530705 1.8936143 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 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)) : 2.400 144.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.657 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.7 K= 1.04762 0.85714 0.57143 565 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251133 -3.4245961 -3.4193282 -3.4188196 -3.4185465 -3.4172626 -2.4781235 -2.0548037 -2.0547657 -2.0545884 -2.0545376 -2.0544567 -2.0536416 -2.0533403 -2.0531552 -2.0523595 -2.0523166 -1.0840038 -1.0825422 -1.0811641 -0.3673315 -0.2824250 0.1423354 0.2258287 0.2541259 0.2553564 0.3020793 0.3091747 0.3284441 0.4073932 0.4264383 0.4543395 0.4598050 0.4690723 0.5303063 0.5883042 0.6313695 0.6737658 0.7036863 0.7889310 0.8127042 0.8440491 0.8670528 0.8985837 0.9544774 0.9985590 1.0445002 1.0788323 1.1119951 1.2632293 1.3145448 1.3444479 1.3810813 1.4419789 1.5104196 1.5876288 1.5969282 1.6353469 1.6874224 1.6915338 1.7439480 1.8441144 1.8715177 1.9929811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 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 1435.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 994.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 263.079 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.90476 0.57143 566 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252737 -3.4245785 -3.4193422 -3.4186592 -3.4185625 -3.4172473 -2.4781394 -2.0547778 -2.0547644 -2.0545623 -2.0545551 -2.0544524 -2.0536333 -2.0533603 -2.0531759 -2.0523359 -2.0522819 -1.0832232 -1.0830533 -1.0812123 -0.3694311 -0.2830546 0.1409822 0.2289994 0.2529293 0.2551996 0.3071488 0.3081040 0.3297619 0.4112047 0.4238436 0.4562247 0.4608169 0.4731941 0.5240290 0.6099410 0.6102072 0.6768427 0.7045086 0.7772094 0.8204892 0.8490435 0.8871921 0.8940432 0.9519955 0.9746971 1.0286455 1.0752492 1.1152030 1.2595586 1.3122539 1.3638652 1.4052771 1.4425829 1.5515249 1.5600885 1.5805334 1.6117024 1.6787882 1.7055358 1.7358775 1.8172166 1.8848075 1.9704649 1.9929530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 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) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 469.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 284.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.76190 0.61905 567 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243825 -3.4243187 -3.4196247 -3.4195612 -3.4184281 -3.4173721 -2.4780141 -2.0548384 -2.0547679 -2.0546108 -2.0545185 -2.0544439 -2.0536476 -2.0533202 -2.0531372 -2.0523978 -2.0523359 -1.0861952 -1.0821545 -1.0808493 -0.3498613 -0.2820674 0.1525887 0.2031042 0.2592112 0.2607272 0.2744987 0.3174729 0.3217935 0.3962072 0.4261018 0.4416766 0.4437114 0.4630656 0.5500345 0.5614337 0.6295387 0.6723257 0.7172984 0.7819449 0.8203934 0.8385614 0.8396280 0.8659964 1.0064334 1.0564483 1.1022963 1.1177907 1.1371255 1.2356264 1.2571905 1.3159255 1.3849227 1.4180342 1.4192590 1.5988605 1.6435936 1.6654183 1.7040374 1.7503335 1.8336917 1.8441514 1.9477661 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1630.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 543.577 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.61905 568 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249551 -3.4242836 -3.4196481 -3.4189870 -3.4184911 -3.4173138 -2.4780675 -2.0548244 -2.0547781 -2.0545999 -2.0545345 -2.0544578 -2.0536420 -2.0533321 -2.0531569 -2.0523727 -2.0523343 -1.0850245 -1.0824377 -1.0810119 -0.3574997 -0.2840809 0.1498844 0.2157204 0.2570081 0.2599354 0.2836293 0.3148504 0.3225880 0.4017363 0.4264769 0.4485440 0.4516408 0.4672277 0.5384168 0.5727988 0.6286954 0.6707697 0.7112445 0.7961578 0.8082515 0.8406601 0.8476960 0.8895759 0.9788675 1.0380655 1.0617555 1.0922557 1.1241921 1.2368899 1.3174438 1.3231551 1.3880615 1.4113286 1.4762244 1.5978616 1.6188055 1.6614092 1.6921382 1.7183091 1.7790194 1.8634961 1.8952264 1.9927214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.040 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1185.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 207.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 1.09524 0.85714 0.61905 569 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252711 -3.4242489 -3.4196764 -3.4186710 -3.4185235 -3.4172833 -2.4780955 -2.0548030 -2.0547833 -2.0545796 -2.0545363 -2.0544526 -2.0536420 -2.0533559 -2.0531618 -2.0523431 -2.0523190 -1.0839525 -1.0830342 -1.0810986 -0.3614698 -0.2851942 0.1483310 0.2225147 0.2565732 0.2575298 0.2925982 0.3108014 0.3249373 0.4089794 0.4217851 0.4523094 0.4536457 0.4717414 0.5281128 0.5901552 0.6118973 0.6723887 0.7122386 0.7828499 0.8177981 0.8519554 0.8686238 0.9026177 0.9623148 1.0028913 1.0303215 1.0867591 1.1249250 1.2302552 1.3161476 1.3665414 1.4108928 1.4169086 1.5277399 1.5757445 1.5942438 1.6305762 1.6948273 1.7169098 1.7455609 1.8507934 1.8932315 1.9565782 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4287.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1429.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 398.852 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.71429 0.66667 570 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240418 -3.4239575 -3.4199952 -3.4199108 -3.4183459 -3.4174484 -2.4779496 -2.0548554 -2.0547553 -2.0546338 -2.0545184 -2.0544430 -2.0536136 -2.0532979 -2.0531348 -2.0524005 -2.0523486 -1.0873645 -1.0820368 -1.0806644 -0.3375681 -0.2833647 0.1536688 0.1909724 0.2526850 0.2629295 0.2780958 0.3100918 0.3302644 0.3910486 0.4224655 0.4330608 0.4332030 0.4621500 0.5568142 0.5602878 0.6146835 0.6770440 0.7209658 0.7784195 0.8056431 0.8399157 0.8455081 0.8535014 1.0317986 1.0591645 1.1335953 1.1483050 1.1718783 1.2074076 1.2505839 1.2971435 1.3860144 1.3932129 1.4095442 1.5971599 1.6421928 1.6848645 1.7189738 1.7996341 1.8464069 1.8734823 1.9786412 1.9977130 1.9986230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 638 128 allocate hpanel 0.6 MB dimensions 638 128 allocate spanelus 0.6 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 638 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1731.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 376.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.76190 0.66667 571 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247303 -3.4239195 -3.4200211 -3.4192212 -3.4184218 -3.4173776 -2.4780045 -2.0548466 -2.0547730 -2.0546193 -2.0545197 -2.0544447 -2.0536206 -2.0533163 -2.0531356 -2.0523927 -2.0523502 -1.0861691 -1.0823203 -1.0808346 -0.3462264 -0.2852429 0.1550196 0.2038974 0.2585703 0.2623511 0.2726829 0.3157539 0.3219692 0.3952002 0.4243729 0.4413544 0.4428082 0.4676298 0.5451398 0.5641872 0.6213399 0.6702367 0.7176709 0.7888072 0.8091171 0.8229441 0.8570080 0.8724926 1.0071786 1.0583916 1.0927462 1.1151770 1.1493109 1.2130763 1.2977499 1.3159583 1.3734733 1.4008023 1.4484648 1.6020786 1.6500635 1.6642340 1.6920458 1.7574774 1.8262677 1.8627527 1.9379435 1.9807571 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) : 0.1 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)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 140.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 255.479 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.2 K= 1.09524 0.80952 0.66667 572 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251951 -3.4238694 -3.4200625 -3.4187558 -3.4184694 -3.4173323 -2.4780397 -2.0548183 -2.0547748 -2.0545841 -2.0545295 -2.0544422 -2.0536047 -2.0533046 -2.0531237 -2.0523440 -2.0523214 -1.0849597 -1.0829258 -1.0809460 -0.3517369 -0.2865761 0.1552715 0.2136617 0.2585703 0.2631008 0.2755175 0.3158824 0.3191380 0.4018568 0.4207481 0.4466886 0.4470722 0.4720405 0.5331363 0.5743157 0.6114603 0.6664971 0.7190226 0.7846888 0.8124993 0.8419714 0.8650777 0.9035205 0.9749999 1.0283081 1.0603619 1.0993843 1.1402128 1.2032511 1.3180570 1.3534732 1.3848443 1.4175157 1.5030997 1.5916321 1.6217593 1.6519176 1.6991820 1.7203850 1.7732526 1.8812292 1.8879871 1.9524407 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2858.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 485.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 311.830 Mflops Seclr4(Backtransform (CPU)) : 0.040 161.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.85714 0.66667 573 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253561 -3.4238530 -3.4200769 -3.4185963 -3.4184859 -3.4173169 -2.4780518 -2.0547801 -2.0547750 -2.0545853 -2.0545245 -2.0544478 -2.0536081 -2.0533281 -2.0531452 -2.0523575 -2.0523203 -1.0839992 -1.0836768 -1.0809849 -0.3536250 -0.2870614 0.1552651 0.2171388 0.2590620 0.2617510 0.2787928 0.3136886 0.3199844 0.4103579 0.4128299 0.4471901 0.4490204 0.4742031 0.5281486 0.5881459 0.5952869 0.6675981 0.7208045 0.7752219 0.8166989 0.8631552 0.8789572 0.9000633 0.9764654 0.9924657 1.0488242 1.1002915 1.1368376 1.1984813 1.3172197 1.3664007 1.3960109 1.4394274 1.5492551 1.5645883 1.5983116 1.6386081 1.6969202 1.7326561 1.7439612 1.8631431 1.8973909 1.9297616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1136.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 275.534 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.66667 0.71429 574 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236538 -3.4235515 -3.4204087 -3.4203057 -3.4182544 -3.4175349 -2.4778894 -2.0548659 -2.0547538 -2.0546450 -2.0545217 -2.0544378 -2.0535830 -2.0532669 -2.0530847 -2.0523524 -2.0523208 -1.0884502 -1.0819270 -1.0804872 -0.3250075 -0.2848383 0.1468200 0.1835967 0.2458517 0.2674196 0.2866240 0.3024579 0.3398221 0.3872934 0.4175702 0.4218893 0.4241070 0.4584832 0.5618925 0.5639214 0.6002060 0.6829549 0.7170936 0.7856808 0.7984133 0.8246186 0.8442119 0.8661332 1.0344590 1.0751649 1.1463023 1.1738581 1.1886895 1.1910746 1.2725935 1.2756020 1.3640333 1.3784621 1.4408537 1.5970100 1.6124593 1.7164181 1.7498915 1.8351440 1.8526176 1.8851615 1.9349829 1.9490033 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) : 0.2 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) : 0.6 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)) : 0.210 1213.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 285.535 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.71429 0.71429 575 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244441 -3.4235119 -3.4204368 -3.4195161 -3.4183408 -3.4174530 -2.4779401 -2.0548581 -2.0547628 -2.0546317 -2.0545196 -2.0544389 -2.0535959 -2.0532885 -2.0531320 -2.0523730 -2.0523324 -1.0873340 -1.0821995 -1.0806480 -0.3340280 -0.2862185 0.1544103 0.1932577 0.2501073 0.2643323 0.2789061 0.3083837 0.3302958 0.3893290 0.4202823 0.4330676 0.4336462 0.4664587 0.5489060 0.5643129 0.6103230 0.6720499 0.7179593 0.7872466 0.8006385 0.8228640 0.8518050 0.8685953 1.0338658 1.0614934 1.1222883 1.1477114 1.1698216 1.2071443 1.2755947 1.3028645 1.3476551 1.4167154 1.4272712 1.6039710 1.6340406 1.6890958 1.7120496 1.7947393 1.8644905 1.8812764 1.9484692 1.9669428 1.9960273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1422.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 213.373 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.76190 0.71429 576 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250486 -3.4234486 -3.4204913 -3.4189138 -3.4184031 -3.4173940 -2.4779769 -2.0548534 -2.0547772 -2.0546174 -2.0545232 -2.0544333 -2.0536021 -2.0533010 -2.0531267 -2.0523512 -2.0523294 -1.0860931 -1.0828018 -1.0807691 -0.3406303 -0.2874052 0.1595742 0.2034235 0.2545744 0.2637508 0.2728697 0.3122149 0.3227482 0.3933297 0.4187657 0.4401573 0.4403787 0.4725816 0.5369076 0.5652238 0.6077010 0.6612300 0.7219929 0.7844054 0.8090661 0.8242265 0.8776969 0.8903550 0.9995150 1.0501275 1.0912168 1.1160527 1.1594726 1.1875098 1.3018264 1.3360898 1.3659461 1.4258229 1.4809299 1.6031165 1.6539715 1.6654563 1.6748275 1.7495471 1.8155207 1.8845161 1.9005091 1.9572129 1.9928431 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1409.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 520.279 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14286 0.80952 0.71429 577 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253656 -3.4234154 -3.4205203 -3.4185985 -3.4184353 -3.4173631 -2.4779962 -2.0548156 -2.0547805 -2.0545895 -2.0545222 -2.0544416 -2.0535994 -2.0533087 -2.0531284 -2.0523354 -2.0523230 -1.0848694 -1.0836806 -1.0808338 -0.3440929 -0.2881150 0.1619616 0.2098953 0.2583075 0.2650313 0.2686355 0.3136236 0.3185855 0.4005621 0.4116681 0.4417461 0.4443241 0.4765261 0.5299880 0.5737801 0.5917383 0.6608608 0.7276295 0.7654867 0.8157609 0.8638869 0.8838957 0.9110784 0.9746079 1.0064516 1.0842934 1.1100876 1.1512536 1.1716698 1.2982359 1.3582449 1.4015810 1.4491052 1.5359651 1.5897717 1.6177367 1.6484716 1.6949408 1.7228568 1.7632042 1.8717463 1.8801008 1.9311579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1382.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 146.172 Mflops Seclr4(Backtransform (CPU)) : 0.420 15.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.9 K= 1.00000 0.61905 0.76190 578 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232284 -3.4231102 -3.4208568 -3.4207382 -3.4181553 -3.4176305 -2.4778389 -2.0548896 -2.0547620 -2.0546513 -2.0545242 -2.0544440 -2.0535970 -2.0531985 -2.0530826 -2.0523575 -2.0523299 -1.0893591 -1.0818348 -1.0803339 -0.3133648 -0.2864527 0.1359470 0.1801817 0.2422054 0.2725552 0.2949701 0.2954274 0.3502644 0.3854647 0.4102633 0.4121421 0.4150773 0.4528579 0.5574880 0.5658774 0.6012339 0.6864269 0.7123752 0.7857134 0.8092011 0.8110900 0.8506185 0.8760356 1.0218620 1.0962731 1.1365022 1.1541424 1.1910342 1.2219086 1.2520610 1.3138325 1.3374031 1.3955267 1.4859606 1.5846615 1.5979050 1.7344629 1.7803602 1.8186012 1.8445446 1.8702130 1.9022370 1.9178402 1.9977258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 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) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1395.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 185.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.66667 0.76190 579 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241017 -3.4230691 -3.4208880 -3.4198660 -3.4182502 -3.4175387 -2.4778800 -2.0548707 -2.0547666 -2.0546432 -2.0545189 -2.0544389 -2.0535910 -2.0532539 -2.0530834 -2.0523676 -2.0523480 -1.0884169 -1.0820871 -1.0804693 -0.3216013 -0.2873468 0.1463954 0.1866737 0.2434507 0.2686604 0.2878846 0.3007698 0.3396696 0.3849683 0.4144260 0.4241266 0.4246032 0.4621551 0.5496168 0.5679979 0.6023432 0.6745360 0.7116397 0.7936681 0.7993799 0.8281160 0.8318655 0.8791770 1.0380264 1.0764982 1.1367619 1.1579970 1.1785023 1.2222787 1.2733597 1.2856547 1.3405737 1.4063405 1.4491548 1.5996471 1.6057871 1.7232510 1.7459069 1.8101703 1.8784209 1.8967216 1.9329850 1.9440764 1.9701441 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) : 0.5 Time for us (hamilt) : 0.2 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1274.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 303.381 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.71429 0.76190 580 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248330 -3.4229950 -3.4209553 -3.4191392 -3.4183248 -3.4174669 -2.4779127 -2.0548703 -2.0547771 -2.0546298 -2.0545214 -2.0544327 -2.0535948 -2.0532697 -2.0531201 -2.0523763 -2.0523360 -1.0872476 -1.0826739 -1.0805829 -0.3286529 -0.2880109 0.1577867 0.1942346 0.2440767 0.2664936 0.2813459 0.3050240 0.3306214 0.3858164 0.4147498 0.4325962 0.4339785 0.4706375 0.5372587 0.5644129 0.6017084 0.6580793 0.7161344 0.7898197 0.8103964 0.8153037 0.8702975 0.8911110 1.0288130 1.0574003 1.1114493 1.1416220 1.1517636 1.2115970 1.2727214 1.3233618 1.3608423 1.4392953 1.4619895 1.6094575 1.6234594 1.6924782 1.7006480 1.7750102 1.8638701 1.8951482 1.9013484 1.9607215 1.9674309 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 653.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 381.783 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.76190 0.76190 581 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253007 -3.4229471 -3.4209986 -3.4186763 -3.4183724 -3.4174211 -2.4779337 -2.0548601 -2.0547701 -2.0546133 -2.0545250 -2.0544400 -2.0535962 -2.0532904 -2.0531148 -2.0523611 -2.0523406 -1.0859773 -1.0835531 -1.0806583 -0.3332577 -0.2885797 0.1661056 0.2013501 0.2449601 0.2658039 0.2764394 0.3073331 0.3243434 0.3894841 0.4102290 0.4374263 0.4384499 0.4772117 0.5311463 0.5625934 0.5883602 0.6542438 0.7247118 0.7641771 0.8191997 0.8485785 0.8977911 0.9113115 0.9862025 1.0306057 1.1045496 1.1258743 1.1462222 1.1806639 1.2636848 1.3634774 1.4019339 1.4582976 1.5173317 1.6089332 1.6434358 1.6522226 1.6789423 1.7367256 1.7966687 1.8590065 1.8785862 1.9458499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1375.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 383.989 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.80952 0.76190 582 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254608 -3.4229303 -3.4210131 -3.4185158 -3.4183885 -3.4174053 -2.4779409 -2.0548099 -2.0547736 -2.0545998 -2.0545124 -2.0544342 -2.0535878 -2.0532677 -2.0530809 -2.0523425 -2.0523122 -1.0849201 -1.0844712 -1.0806847 -0.3348487 -0.2888103 0.1690139 0.2044558 0.2456385 0.2657671 0.2744130 0.3079591 0.3220710 0.3934378 0.4051108 0.4380559 0.4405446 0.4799042 0.5295182 0.5687042 0.5745223 0.6548047 0.7371800 0.7446453 0.8223460 0.8834746 0.9029574 0.9113656 0.9796303 0.9955349 1.1165115 1.1192100 1.1444916 1.1625468 1.2590723 1.3781640 1.4234971 1.4677588 1.5732911 1.5877213 1.6218836 1.6395092 1.6890899 1.7320325 1.7522396 1.8511004 1.8595347 1.9367299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 329.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 228.353 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.57143 0.80952 583 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227733 -3.4226435 -3.4213290 -3.4211985 -3.4180510 -3.4177318 -2.4778026 -2.0549097 -2.0547650 -2.0546569 -2.0545224 -2.0544419 -2.0535990 -2.0531724 -2.0530908 -2.0523647 -2.0523511 -1.0900134 -1.0817684 -1.0802178 -0.3057133 -0.2862581 0.1267956 0.1789418 0.2387409 0.2778677 0.2882766 0.3030127 0.3613987 0.3859165 0.3983145 0.4069376 0.4073026 0.4466698 0.5405969 0.5696308 0.6180979 0.6827275 0.7111323 0.7845249 0.8033664 0.8310139 0.8599090 0.8831898 1.0050679 1.1069256 1.1140618 1.1324002 1.1956606 1.2419645 1.2424262 1.3252276 1.3286221 1.4504819 1.5392914 1.5667573 1.5990703 1.7043253 1.7755643 1.7783141 1.8042569 1.8613162 1.9098451 1.9649110 1.9665111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 291.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 95.167 Mflops Seclr4(Backtransform (CPU)) : 0.010 640.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 4.3 K= 1.04762 0.61905 0.80952 584 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237117 -3.4226022 -3.4213633 -3.4202611 -3.4181522 -3.4176331 -2.4778295 -2.0549020 -2.0547693 -2.0546503 -2.0545215 -2.0544368 -2.0535900 -2.0531810 -2.0530749 -2.0523518 -2.0523362 -1.0893234 -1.0819924 -1.0803144 -0.3101900 -0.2885444 0.1353557 0.1830656 0.2400838 0.2737256 0.2931853 0.2969088 0.3498444 0.3824883 0.4070152 0.4154298 0.4161161 0.4557635 0.5439296 0.5678287 0.6088098 0.6751902 0.7047896 0.7966140 0.8117783 0.8147097 0.8402403 0.8875703 1.0237666 1.0980034 1.1272170 1.1445594 1.2053591 1.2124700 1.2697259 1.2945853 1.3544873 1.4069945 1.4910943 1.5720807 1.6075043 1.7412714 1.7833248 1.7917450 1.8451260 1.8705641 1.9141025 1.9396687 1.9796111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.380 221.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 442.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 140.242 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.532 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.4 K= 1.09524 0.66667 0.80952 585 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245525 -3.4225184 -3.4214426 -3.4194272 -3.4182374 -3.4175496 -2.4778527 -2.0548844 -2.0547801 -2.0546502 -2.0545270 -2.0544400 -2.0535919 -2.0532324 -2.0530845 -2.0523729 -2.0523532 -1.0883214 -1.0825537 -1.0804044 -0.3164909 -0.2887448 0.1488165 0.1881589 0.2386278 0.2705924 0.2905647 0.2976410 0.3394796 0.3801120 0.4090610 0.4244069 0.4276869 0.4653525 0.5340299 0.5666398 0.5995180 0.6567739 0.7051344 0.7994162 0.8126299 0.8212987 0.8509580 0.9016763 1.0398910 1.0649714 1.1252153 1.1390883 1.1580245 1.2389610 1.2525579 1.3251859 1.3638307 1.4441195 1.4641402 1.5850806 1.6131213 1.7229450 1.7415420 1.7781556 1.8892040 1.8997442 1.9179162 1.9331015 1.9489946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 595.350 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 757.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 529.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.71429 0.80952 586 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251599 -3.4224573 -3.4214997 -3.4188262 -3.4182984 -3.4174896 -2.4778696 -2.0548716 -2.0547725 -2.0546428 -2.0545061 -2.0544238 -2.0535733 -2.0532416 -2.0530815 -2.0523467 -2.0523264 -1.0871133 -1.0834138 -1.0804740 -0.3216058 -0.2887992 0.1637721 0.1933499 0.2349561 0.2690044 0.2853420 0.3005998 0.3315142 0.3802847 0.4067249 0.4316524 0.4338629 0.4744359 0.5283078 0.5590830 0.5844477 0.6494592 0.7111874 0.7759979 0.8247402 0.8386330 0.8918294 0.9156281 1.0140216 1.0459724 1.1009677 1.1294331 1.1513263 1.2129807 1.2393621 1.3668575 1.4033087 1.4703100 1.5009400 1.6037551 1.6186190 1.6873143 1.6988693 1.7575221 1.8246112 1.8688523 1.8777652 1.9540495 1.9937880 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) : 0.0 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1499.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 548.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.76190 0.80952 587 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254792 -3.4224257 -3.4215298 -3.4185127 -3.4183304 -3.4174591 -2.4778786 -2.0548620 -2.0547866 -2.0546383 -2.0545212 -2.0544586 -2.0535880 -2.0532625 -2.0530923 -2.0523691 -2.0523483 -1.0858441 -1.0844926 -1.0805127 -0.3243717 -0.2889029 0.1741420 0.1975369 0.2309208 0.2686273 0.2821017 0.3020427 0.3270467 0.3826042 0.4013332 0.4356146 0.4358292 0.4807398 0.5292605 0.5556858 0.5670247 0.6488894 0.7236803 0.7513555 0.8314107 0.8774473 0.9149579 0.9271918 0.9753350 1.0129006 1.1028896 1.1321202 1.1562944 1.1822573 1.2235035 1.3992376 1.4361459 1.4838147 1.5635593 1.6126110 1.6214666 1.6426585 1.6904227 1.7326058 1.7703378 1.8292077 1.8475833 1.9513585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1031.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 351.309 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.52381 0.85714 588 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222976 -3.4221620 -3.4218122 -3.4216764 -3.4179437 -3.4178370 -2.4777836 -2.0548998 -2.0547596 -2.0546608 -2.0545416 -2.0544545 -2.0536016 -2.0531363 -2.0530720 -2.0523656 -2.0523523 -1.0903553 -1.0817335 -1.0801493 -0.3066326 -0.2805732 0.1221221 0.1802544 0.2326858 0.2787816 0.2870395 0.3078893 0.3730095 0.3862299 0.3886880 0.4014523 0.4038017 0.4408253 0.5241868 0.5739294 0.6388935 0.6703837 0.7148487 0.7863450 0.8078749 0.8480593 0.8720901 0.8890243 0.9878222 1.0868347 1.1101960 1.1128127 1.1883517 1.2329020 1.2549179 1.3223459 1.3542192 1.5146762 1.5635454 1.5822276 1.6000246 1.6539961 1.6999850 1.7338496 1.8257399 1.8796815 1.9265603 1.9372137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 0.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 427.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 203.989 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.532 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 1.04762 0.57143 0.85714 589 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232821 -3.4221211 -3.4218515 -3.4206956 -3.4180494 -3.4177333 -2.4777933 -2.0549195 -2.0547798 -2.0546605 -2.0545332 -2.0544482 -2.0536026 -2.0531657 -2.0530863 -2.0523632 -2.0523539 -1.0899759 -1.0819250 -1.0801974 -0.3035554 -0.2871841 0.1263624 0.1814257 0.2368036 0.2790270 0.2864425 0.3044870 0.3604833 0.3816461 0.3987447 0.4080529 0.4091065 0.4487430 0.5311756 0.5688602 0.6256031 0.6703751 0.7027742 0.7986857 0.8077713 0.8251064 0.8590279 0.8928870 1.0042609 1.1009656 1.1069994 1.1414514 1.1980168 1.2195637 1.2739695 1.2915693 1.3668863 1.4535141 1.5407456 1.5572089 1.6082364 1.7110619 1.7519006 1.7805855 1.8138827 1.8606510 1.9176607 1.9591750 1.9821735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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) : 0.8 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) : 2.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1136.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 181.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.7, HORB = 0.0, DIAG = 2.1 K= 1.09524 0.61905 0.85714 590 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242141 -3.4220296 -3.4219406 -3.4197714 -3.4181429 -3.4176405 -2.4778024 -2.0549088 -2.0547778 -2.0546545 -2.0545199 -2.0544384 -2.0536022 -2.0531601 -2.0530682 -2.0523775 -2.0523585 -1.0892201 -1.0824528 -1.0802499 -0.3055232 -0.2893860 0.1373809 0.1841272 0.2368249 0.2753769 0.2899787 0.2998394 0.3488725 0.3763541 0.4027439 0.4165622 0.4210266 0.4579530 0.5269940 0.5662715 0.6070122 0.6551109 0.6971285 0.8046909 0.8185258 0.8349540 0.8405743 0.9101457 1.0208589 1.0864980 1.1132392 1.1335287 1.1760583 1.2361068 1.2476631 1.3456420 1.3808635 1.4357942 1.4995345 1.5581708 1.6148078 1.7440755 1.7566060 1.7841144 1.8486730 1.8607719 1.9240519 1.9437919 1.9740124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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)) : 0.040 2073.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1244.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 259.227 Mflops Seclr4(Backtransform (CPU)) : 0.370 17.376 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 1.14286 0.66667 0.85714 591 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249485 -3.4220117 -3.4219572 -3.4190463 -3.4182160 -3.4175678 -2.4778100 -2.0548871 -2.0547792 -2.0546591 -2.0545004 -2.0544241 -2.0535812 -2.0531780 -2.0530621 -2.0523654 -2.0523315 -1.0881715 -1.0832829 -1.0802983 -0.3098232 -0.2891129 0.1538784 0.1874139 0.2318979 0.2728798 0.2923731 0.2958697 0.3395536 0.3733851 0.4019504 0.4245029 0.4301235 0.4680019 0.5211867 0.5599342 0.5837369 0.6461588 0.6991416 0.7891506 0.8293895 0.8408287 0.8753692 0.9263125 1.0367764 1.0440885 1.1077697 1.1209383 1.1451363 1.2384007 1.2460810 1.3747134 1.4097597 1.4801045 1.4912339 1.5669961 1.6210904 1.7151585 1.7387389 1.7546268 1.8520275 1.8772729 1.9028977 1.9171612 1.9835761 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) : 0.1 Time for alm (hns) : 0.1 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)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1108.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 169.048 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 1.19048 0.71429 0.85714 592 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254182 -3.4220576 -3.4219110 -3.4185857 -3.4182632 -3.4175215 -2.4778150 -2.0548852 -2.0547937 -2.0546615 -2.0545080 -2.0544411 -2.0535832 -2.0532243 -2.0530654 -2.0523804 -2.0523512 -1.0869461 -1.0843520 -1.0803326 -0.3131321 -0.2887376 0.1721525 0.1902881 0.2224663 0.2718914 0.2902715 0.2965255 0.3332911 0.3729750 0.3973141 0.4300893 0.4340804 0.4774691 0.5238914 0.5491188 0.5617551 0.6430538 0.7089043 0.7665414 0.8406654 0.8674592 0.9111281 0.9383430 0.9932211 1.0298371 1.0801393 1.1254395 1.1662485 1.2117441 1.2217368 1.4143357 1.4410330 1.5035652 1.5463600 1.5782015 1.6315439 1.6756425 1.7070070 1.7477981 1.7775593 1.8398397 1.8458561 1.9593591 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) : 0.1 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 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 274.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.76190 0.85714 593 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255800 -3.4220732 -3.4218956 -3.4184272 -3.4182790 -3.4175059 -2.4778168 -2.0548719 -2.0547995 -2.0546637 -2.0545194 -2.0544575 -2.0535860 -2.0532400 -2.0530946 -2.0523769 -2.0523663 -1.0858737 -1.0853676 -1.0803450 -0.3143212 -0.2886229 0.1821086 0.1921466 0.2151339 0.2717578 0.2889268 0.2972524 0.3310403 0.3735663 0.3940947 0.4321045 0.4350802 0.4819601 0.5295882 0.5440400 0.5492832 0.6422018 0.7173917 0.7534027 0.8447847 0.8948283 0.9252419 0.9394120 0.9707474 1.0056899 1.0808540 1.1356733 1.1880637 1.1897070 1.1994444 1.4285641 1.4672411 1.5007398 1.5828678 1.6128784 1.6186460 1.6484948 1.6946306 1.7392926 1.7546954 1.8087000 1.8237013 1.9648561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1036.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 138.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 1.00000 0.47619 0.90476 594 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222974 -3.4221613 -3.4218124 -3.4216759 -3.4179442 -3.4178367 -2.4777837 -2.0548900 -2.0547568 -2.0546721 -2.0545437 -2.0544460 -2.0536221 -2.0531323 -2.0530819 -2.0523703 -2.0523418 -1.0903572 -1.0817329 -1.0801349 -0.3135384 -0.2724720 0.1226343 0.1849376 0.2230334 0.2736530 0.2928847 0.3087527 0.3741822 0.3849232 0.3930047 0.3995754 0.4032046 0.4358252 0.5115449 0.5793207 0.6524674 0.6580790 0.7241828 0.7911885 0.8188229 0.8528200 0.8863783 0.8987055 0.9752370 1.0621032 1.0963008 1.1091215 1.1672912 1.2112617 1.2829153 1.3211920 1.3964284 1.5184437 1.5410296 1.6006725 1.6201860 1.6356435 1.6808931 1.6897061 1.8434075 1.8926314 1.9095407 1.9570009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1382.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 535.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.52381 0.90476 595 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228222 -3.4223403 -3.4216346 -3.4211568 -3.4179435 -3.4178375 -2.4777743 -2.0549161 -2.0547749 -2.0546612 -2.0545441 -2.0544544 -2.0536227 -2.0531266 -2.0530665 -2.0523633 -2.0523520 -1.0903168 -1.0818891 -1.0801284 -0.3058408 -0.2800247 0.1218779 0.1823705 0.2308887 0.2784679 0.2865814 0.3093538 0.3711636 0.3796224 0.3928094 0.4033669 0.4047550 0.4420193 0.5180197 0.5721540 0.6438364 0.6587508 0.7087334 0.7942719 0.8178001 0.8363497 0.8822234 0.8942912 0.9842627 1.0786398 1.0948922 1.1419126 1.1832620 1.2196684 1.2754847 1.3007340 1.3811362 1.5135095 1.5587320 1.5832186 1.5992046 1.6682253 1.6983284 1.7206856 1.8370069 1.8866316 1.9212937 1.9353247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1232.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 497.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 638.835 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.57143 0.90476 596 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4238245 -3.4224390 -3.4215389 -3.4201633 -3.4180429 -3.4177375 -2.4777662 -2.0549202 -2.0547750 -2.0546623 -2.0545233 -2.0544340 -2.0536020 -2.0531334 -2.0530734 -2.0523532 -2.0523510 -1.0898667 -1.0823800 -1.0801333 -0.3006153 -0.2861988 0.1281791 0.1818019 0.2350302 0.2803578 0.2833037 0.3074809 0.3582174 0.3740555 0.3970518 0.4103227 0.4143539 0.4498966 0.5174731 0.5660897 0.6190629 0.6503391 0.6979867 0.8108973 0.8150282 0.8346643 0.8648523 0.9164953 0.9960332 1.0851694 1.0964307 1.1410441 1.1897202 1.2247699 1.2454834 1.3457635 1.4044668 1.4640643 1.5394979 1.5501165 1.6132610 1.7185111 1.7292877 1.7821566 1.8143007 1.8532172 1.9350948 1.9531861 1.9999748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 462.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 263.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.61905 0.90476 597 MATRIX SIZE 626 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4246696 -3.4225222 -3.4214572 -3.4193308 -3.4181265 -3.4176535 -2.4777598 -2.0549093 -2.0547763 -2.0546615 -2.0545032 -2.0544340 -2.0535971 -2.0531424 -2.0530436 -2.0523664 -2.0523554 -1.0890579 -1.0831725 -1.0801463 -0.2996547 -0.2889165 0.1417122 0.1827010 0.2328735 0.2772758 0.2861284 0.3040605 0.3477875 0.3687385 0.3969748 0.4178803 0.4255124 0.4593645 0.5121226 0.5604943 0.5880937 0.6420240 0.6954211 0.7967964 0.8330918 0.8539283 0.8640613 0.9359088 1.0122281 1.0663683 1.1020858 1.1265054 1.1373556 1.2407476 1.2666238 1.3987124 1.4157561 1.4671992 1.5132879 1.5478438 1.6207529 1.7294907 1.7407241 1.7814829 1.8487087 1.8502900 1.9087233 1.9127515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1136.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 254.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.66667 0.90476 598 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252795 -3.4225833 -3.4213986 -3.4187330 -3.4181873 -3.4175924 -2.4777556 -2.0548959 -2.0547855 -2.0546795 -2.0544997 -2.0544230 -2.0535745 -2.0531590 -2.0530480 -2.0523744 -2.0523417 -1.0879820 -1.0842088 -1.0801606 -0.3018503 -0.2885937 0.1609713 0.1841265 0.2231347 0.2754896 0.2889712 0.3007158 0.3402884 0.3656834 0.3930733 0.4242275 0.4321839 0.4699975 0.5127431 0.5498635 0.5596247 0.6361577 0.7023226 0.7805298 0.8479721 0.8646032 0.8978362 0.9474875 1.0166636 1.0313348 1.0691832 1.1181872 1.1489338 1.2456776 1.2495675 1.4237068 1.4505432 1.5064783 1.5323467 1.5567818 1.6295195 1.7024832 1.7375389 1.7406663 1.8099416 1.8465669 1.8739729 1.9317899 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) : 0.3 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) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 452.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 433.566 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 1.23810 0.71429 0.90476 599 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255999 -3.4226157 -3.4213674 -3.4184211 -3.4182190 -3.4175610 -2.4777534 -2.0549022 -2.0548076 -2.0546848 -2.0545072 -2.0544389 -2.0535707 -2.0531990 -2.0530618 -2.0523881 -2.0523635 -1.0867702 -1.0853915 -1.0801700 -0.3035719 -0.2880662 0.1824038 0.1852176 0.2070068 0.2749674 0.2905637 0.2988668 0.3362382 0.3648422 0.3883380 0.4278565 0.4347473 0.4791117 0.5222646 0.5366178 0.5393363 0.6329364 0.7131007 0.7644285 0.8570434 0.8924674 0.9263018 0.9532210 0.9744793 1.0094905 1.0542618 1.1391268 1.1661593 1.2136959 1.2391733 1.4455093 1.4792625 1.5230971 1.5602759 1.5985181 1.6511254 1.6589864 1.7137730 1.7405867 1.7501619 1.8092308 1.8276864 1.9735278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1250.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 268.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.040 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.42857 0.95238 600 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227726 -3.4226421 -3.4213287 -3.4211972 -3.4180514 -3.4177306 -2.4778029 -2.0548750 -2.0547296 -2.0547118 -2.0545551 -2.0544639 -2.0536359 -2.0531223 -2.0531084 -2.0523734 -2.0523329 -1.0900182 -1.0817671 -1.0801751 -0.3232249 -0.2651637 0.1277078 0.1934006 0.2107786 0.2685223 0.2996826 0.3054285 0.3624547 0.3968719 0.3972225 0.4011114 0.4069883 0.4321544 0.5035126 0.5861186 0.6324794 0.6731288 0.7371837 0.7986877 0.8321686 0.8438669 0.9003687 0.9109147 0.9735227 1.0396794 1.0849326 1.1070714 1.1422945 1.1902812 1.3082416 1.3242155 1.4412264 1.4704138 1.5052520 1.5727882 1.6015301 1.6488068 1.7087112 1.7213598 1.8577806 1.8714438 1.9473472 1.9711207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1316.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 121.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.0 K= 1.04762 0.47619 0.95238 601 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4228208 -3.4223411 -3.4216354 -3.4211563 -3.4179436 -3.4178370 -2.4777744 -2.0548987 -2.0547715 -2.0546721 -2.0545461 -2.0544525 -2.0536261 -2.0531322 -2.0530791 -2.0523700 -2.0523428 -1.0903189 -1.0818891 -1.0801132 -0.3130286 -0.2715776 0.1225473 0.1866709 0.2214474 0.2730465 0.2925294 0.3102807 0.3717367 0.3813512 0.3936684 0.4029137 0.4040215 0.4361951 0.5079865 0.5769887 0.6413255 0.6606428 0.7217610 0.7941191 0.8306447 0.8448843 0.8924380 0.9047776 0.9702721 1.0555455 1.0823704 1.1397730 1.1622592 1.2091224 1.2869206 1.3111262 1.4126784 1.5166802 1.5334414 1.6025527 1.6189514 1.6399738 1.6771220 1.6978143 1.8513355 1.8970621 1.9193175 1.9431351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1173.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 213.413 Mflops Seclr4(Backtransform (CPU)) : 0.090 69.890 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.52381 0.95238 602 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4233924 -3.4229258 -3.4210572 -3.4205956 -3.4179408 -3.4178382 -2.4777473 -2.0549234 -2.0547721 -2.0546661 -2.0545344 -2.0544393 -2.0536170 -2.0531078 -2.0530574 -2.0523591 -2.0523513 -1.0902050 -1.0823423 -1.0800648 -0.3041009 -0.2777560 0.1234572 0.1819617 0.2304588 0.2765659 0.2864702 0.3124326 0.3669066 0.3715095 0.3935175 0.4073483 0.4091232 0.4421614 0.5086573 0.5677119 0.6252345 0.6470576 0.7085188 0.8057193 0.8210698 0.8446566 0.8864377 0.9217474 0.9722112 1.0655740 1.0832012 1.1546920 1.1908650 1.2160525 1.2470124 1.3387898 1.4151240 1.5131677 1.5562081 1.5827523 1.5919073 1.6776577 1.7000458 1.7240331 1.8350875 1.8831190 1.9371123 1.9453352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2738.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1071.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 331.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 629.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 1.14286 0.57143 0.95238 603 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4243293 -3.4230212 -3.4209685 -3.4196741 -3.4180325 -3.4177446 -2.4777238 -2.0549212 -2.0547754 -2.0546870 -2.0545081 -2.0544285 -2.0536004 -2.0531174 -2.0530544 -2.0523762 -2.0523627 -1.0896960 -1.0830930 -1.0800315 -0.2973852 -0.2830440 0.1318895 0.1794822 0.2336500 0.2794621 0.2820602 0.3117518 0.3553858 0.3658761 0.3928537 0.4130698 0.4200545 0.4500833 0.5037801 0.5609228 0.5936351 0.6368289 0.7018546 0.8024667 0.8275107 0.8650452 0.8727937 0.9458471 0.9827933 1.0659686 1.0910239 1.1368713 1.1497853 1.2350280 1.2713942 1.3983531 1.4279929 1.4829971 1.5403750 1.5525814 1.6170624 1.7019005 1.7394794 1.7797267 1.8086403 1.8406553 1.9341467 1.9452528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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)) : 0.010 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1436.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 335.588 Mflops Seclr4(Backtransform (CPU)) : 0.010 625.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.61905 0.95238 604 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250671 -3.4230959 -3.4208985 -3.4189515 -3.4181050 -3.4176710 -2.4777057 -2.0549106 -2.0547818 -2.0546957 -2.0545037 -2.0544173 -2.0535589 -2.0531097 -2.0530192 -2.0523492 -2.0523417 -1.0888516 -1.0840865 -1.0800125 -0.2935823 -0.2865298 0.1475477 0.1786214 0.2279407 0.2794128 0.2828103 0.3094129 0.3471303 0.3608290 0.3891861 0.4189669 0.4293099 0.4599833 0.5011709 0.5519988 0.5612945 0.6281328 0.7047229 0.7900392 0.8500626 0.8703649 0.8884054 0.9544051 1.0035350 1.0419729 1.0755566 1.1127170 1.1398236 1.2591989 1.2826613 1.4318204 1.4588134 1.4857780 1.5388021 1.5594625 1.6247734 1.7167855 1.7290217 1.7699652 1.8332831 1.8534274 1.8805935 1.9021592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 414.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 230.424 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.026 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 1.23810 0.66667 0.95238 605 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4255383 -3.4231445 -3.4208538 -3.4184933 -3.4181516 -3.4176235 -2.4776943 -2.0549108 -2.0547963 -2.0547069 -2.0544991 -2.0544242 -2.0535610 -2.0531424 -2.0530392 -2.0523892 -2.0523525 -1.0877707 -1.0852463 -1.0800035 -0.2931013 -0.2872243 0.1684142 0.1785591 0.2133724 0.2782543 0.2859519 0.3071258 0.3420853 0.3579921 0.3836919 0.4234157 0.4340932 0.4711799 0.5067281 0.5346915 0.5392822 0.6221257 0.7146541 0.7771799 0.8659142 0.8869425 0.9155624 0.9565043 0.9949163 1.0130970 1.0326966 1.1393782 1.1518726 1.2517758 1.2733467 1.4437040 1.4859200 1.5186094 1.5733082 1.5855271 1.6371213 1.6818351 1.7275661 1.7539494 1.7735330 1.8218864 1.8569497 1.9495370 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) : 0.6 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 2113.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1152.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 284.186 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.102 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.28571 0.71429 0.95238 606 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257009 -3.4231611 -3.4208389 -3.4183366 -3.4181676 -3.4176073 -2.4776905 -2.0549133 -2.0548035 -2.0547130 -2.0544901 -2.0544302 -2.0535637 -2.0531743 -2.0530389 -2.0524146 -2.0523736 -1.0867571 -1.0862844 -1.0800011 -0.2934802 -0.2869978 0.1786125 0.1875721 0.1963512 0.2779792 0.2872396 0.3062137 0.3403563 0.3572312 0.3808984 0.4250774 0.4354472 0.4778766 0.5143421 0.5217969 0.5301877 0.6199699 0.7212494 0.7697220 0.8711614 0.9055680 0.9357247 0.9594482 0.9643617 0.9881264 1.0333302 1.1559243 1.1644810 1.2252038 1.2761986 1.4479345 1.4972500 1.5462327 1.5649540 1.6337670 1.6422197 1.6868307 1.6896860 1.7383506 1.7563421 1.8031090 1.8282839 1.9857075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.210 114.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 241.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.543 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.7 K= 1.00000 0.38095 1.00000 607 MATRIX SIZE 633 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4232279 -3.4231092 -3.4208564 -3.4207365 -3.4181551 -3.4176297 -2.4778394 -2.0548531 -2.0547269 -2.0547240 -2.0546122 -2.0544820 -2.0536314 -2.0531199 -2.0531151 -2.0523930 -2.0523195 -1.0893658 -1.0818332 -1.0802658 -0.3343318 -0.2595882 0.1353587 0.1978319 0.2062281 0.2640766 0.2992022 0.3065784 0.3512037 0.4011337 0.4042475 0.4087071 0.4144948 0.4305315 0.5003122 0.5942910 0.6126423 0.6848681 0.7466313 0.8080414 0.8317393 0.8456432 0.9096602 0.9163220 0.9868598 1.0195672 1.0825707 1.1012020 1.1227466 1.1734272 1.2972990 1.3345669 1.4516381 1.4523391 1.4800524 1.5543978 1.6004191 1.6192850 1.7037655 1.8126887 1.8494876 1.8836856 1.9716830 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1435.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 485.399 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.230 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.42857 1.00000 608 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232816 -3.4221210 -3.4218521 -3.4206951 -3.4180493 -3.4177330 -2.4777936 -2.0548896 -2.0547641 -2.0547344 -2.0545718 -2.0544471 -2.0536287 -2.0531304 -2.0531241 -2.0523886 -2.0523398 -1.0899811 -1.0819249 -1.0801534 -0.3225918 -0.2643839 0.1277692 0.1944726 0.2097527 0.2681640 0.2979567 0.3079071 0.3613052 0.3904887 0.3970256 0.4070061 0.4077735 0.4318811 0.5020349 0.5830886 0.6236674 0.6724025 0.7374744 0.7983984 0.8433425 0.8442653 0.8933617 0.9197762 0.9701172 1.0348772 1.0727401 1.1368409 1.1389656 1.1935611 1.3026049 1.3202754 1.4508876 1.4709197 1.4933836 1.5783179 1.6024666 1.6426280 1.7236374 1.7249713 1.8620524 1.8788180 1.9530351 1.9580073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 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)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1102.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 245.059 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.47619 1.00000 609 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4233914 -3.4229278 -3.4210579 -3.4205957 -3.4179410 -3.4178382 -2.4777475 -2.0549196 -2.0547723 -2.0547150 -2.0545491 -2.0544401 -2.0536204 -2.0531264 -2.0530721 -2.0523833 -2.0523518 -1.0902075 -1.0823426 -1.0800501 -0.3112519 -0.2692934 0.1238133 0.1851943 0.2224045 0.2715101 0.2918331 0.3135695 0.3662959 0.3748847 0.3933578 0.4073799 0.4086909 0.4355363 0.5025184 0.5708419 0.6171521 0.6539895 0.7248828 0.8006443 0.8328122 0.8557570 0.8938664 0.9243056 0.9634834 1.0454553 1.0718647 1.1552719 1.1851465 1.2099477 1.2547747 1.3343960 1.4369509 1.5062774 1.5300837 1.5958094 1.6133258 1.6495662 1.6840273 1.7252554 1.8486709 1.9132196 1.9301050 1.9383301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1115.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 249.684 Mflops Seclr4(Backtransform (CPU)) : 0.020 313.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.52381 1.00000 610 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4239353 -3.4234955 -3.4205018 -3.4200664 -3.4179361 -3.4178396 -2.4777049 -2.0549363 -2.0547785 -2.0547069 -2.0545162 -2.0544138 -2.0536040 -2.0530783 -2.0530424 -2.0523674 -2.0523497 -1.0900298 -1.0830511 -1.0799645 -0.3015294 -0.2738898 0.1264947 0.1786289 0.2313555 0.2738447 0.2869756 0.3167925 0.3619586 0.3636024 0.3905590 0.4114620 0.4149259 0.4414306 0.4980766 0.5619302 0.5950524 0.6350133 0.7156079 0.8105373 0.8176123 0.8724747 0.8873760 0.9523634 0.9607580 1.0522667 1.0802566 1.1531731 1.1672852 1.2255895 1.2644971 1.3807347 1.4287587 1.5215412 1.5630594 1.5719831 1.6020779 1.6709972 1.7191606 1.7364925 1.8184039 1.8669262 1.9570012 1.9674361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 645.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 347.964 Mflops Seclr4(Backtransform (CPU)) : 0.010 627.002 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.4 K= 1.19048 0.57143 1.00000 611 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4247841 -3.4235838 -3.4204230 -3.4192375 -3.4180187 -3.4177547 -2.4776698 -2.0549232 -2.0547806 -2.0547206 -2.0545133 -2.0544103 -2.0535586 -2.0530871 -2.0530222 -2.0523603 -2.0523456 -1.0894784 -1.0839982 -1.0799015 -0.2942113 -0.2777667 0.1366953 0.1745279 0.2320404 0.2767094 0.2836186 0.3171512 0.3528197 0.3580552 0.3863020 0.4153683 0.4251282 0.4494918 0.4925502 0.5538779 0.5645568 0.6211604 0.7140929 0.7963018 0.8425553 0.8809845 0.8879388 0.9543744 0.9861287 1.0446233 1.0853835 1.1171126 1.1422918 1.2579124 1.2997827 1.4249362 1.4429679 1.5092630 1.5620130 1.5638671 1.6225706 1.6974109 1.7393917 1.7775842 1.7893367 1.8414142 1.9199340 1.9417147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 623 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1151.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 441.652 Mflops Seclr4(Backtransform (CPU)) : 0.020 310.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.23810 0.61905 1.00000 612 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253963 -3.4236472 -3.4203651 -3.4186419 -3.4180786 -3.4176925 -2.4776447 -2.0549330 -2.0547742 -2.0547175 -2.0544988 -2.0544272 -2.0535544 -2.0530937 -2.0530085 -2.0523895 -2.0523327 -1.0886198 -1.0851123 -1.0798606 -0.2895195 -0.2805714 0.1532178 0.1723338 0.2226202 0.2807285 0.2816825 0.3156631 0.3474594 0.3535095 0.3802000 0.4194796 0.4324820 0.4598786 0.4932174 0.5348472 0.5428108 0.6118057 0.7212257 0.7871552 0.8675439 0.8862719 0.9042827 0.9507532 1.0052339 1.0152286 1.0342650 1.1394197 1.1460762 1.2919890 1.2920002 1.4248272 1.4895031 1.5191522 1.5810681 1.5880957 1.6268069 1.7011826 1.7163070 1.7743094 1.8061664 1.8530242 1.8689681 1.9106894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 624 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1429.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.750 86.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 623.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 3.9 K= 1.28571 0.66667 1.00000 613 MATRIX SIZE 624 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4257184 -3.4236807 -3.4203356 -3.4183307 -3.4181099 -3.4176599 -2.4776317 -2.0549040 -2.0547674 -2.0547287 -2.0544836 -2.0544007 -2.0535547 -2.0530943 -2.0530291 -2.0523840 -2.0523428 -1.0875629 -1.0862940 -1.0798409 -0.2872830 -0.2820433 0.1712870 0.1714313 0.2078140 0.2808613 0.2836812 0.3142568 0.3450635 0.3512711 0.3752638 0.4221360 0.4357316 0.4709615 0.4990807 0.5129114 0.5318761 0.6069396 0.7305220 0.7795301 0.8805480 0.9044305 0.9294935 0.9515078 0.9755787 0.9788645 1.0219241 1.1536674 1.1770061 1.2563380 1.3125763 1.4256543 1.5049693 1.5566108 1.5920986 1.6266312 1.6515632 1.6554584 1.7342185 1.7435995 1.7790355 1.8099521 1.8578781 1.9668602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 2 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) : 0.8 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1947.874 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1113.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 224.216 Mflops Seclr4(Backtransform (CPU)) : 0.020 308.308 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.47619 0.47619 614 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4260129 -3.4259763 -3.4181318 -3.4180973 -3.4178793 -3.4178710 -2.4773681 -2.0549764 -2.0549752 -2.0545614 -2.0545441 -2.0543749 -2.0535748 -2.0529132 -2.0529002 -2.0524424 -2.0524131 -1.0886391 -1.0886254 -1.0791646 -0.2810601 -0.2352241 0.1293684 0.1302720 0.2548440 0.2806122 0.2822524 0.3380598 0.3498580 0.3506451 0.3539292 0.4267550 0.4275340 0.4403153 0.4424702 0.4727706 0.5336410 0.5340263 0.8006209 0.8384253 0.8437325 0.8544754 0.9166771 0.9360168 0.9515247 0.9662728 0.9860488 1.2788850 1.3105386 1.3244555 1.3388444 1.5031907 1.5113665 1.6297754 1.6324574 1.6480083 1.6538541 1.6992944 1.7241135 1.8276772 1.8983502 1.9003609 1.9568663 1.9672563 1.9985670 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) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4369.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 485.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 332.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.360 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.00000 1.00000 0.47619 615 MATRIX SIZE 640 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252021 -3.4252021 -3.4187134 -3.4187134 -3.4186294 -3.4171880 -2.4782149 -2.0547564 -2.0547564 -2.0545839 -2.0545839 -2.0545577 -2.0536071 -2.0533178 -2.0531721 -2.0523729 -2.0521840 -1.0825200 -1.0825200 -1.0813992 -0.3834143 -0.2777657 0.1254828 0.2364391 0.2519095 0.2519095 0.3007529 0.3376196 0.3376196 0.4104939 0.4237634 0.4628659 0.4832930 0.4832930 0.5102932 0.6318767 0.6489028 0.6768121 0.6768121 0.7438868 0.8415231 0.8543408 0.8931910 0.8931910 0.9050433 0.9196086 1.0743063 1.0812661 1.0812661 1.2852308 1.3590251 1.3672448 1.3672448 1.4796905 1.5517730 1.5517730 1.5574921 1.5834314 1.6216099 1.7264061 1.7264061 1.7387940 1.8229959 1.9310436 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8738.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 468.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 197.472 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.453 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.95238 0.52381 616 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251692 -3.4251649 -3.4187515 -3.4187484 -3.4186204 -3.4171959 -2.4782051 -2.0547708 -2.0547660 -2.0545788 -2.0545662 -2.0545183 -2.0536374 -2.0533135 -2.0531680 -2.0523592 -2.0522788 -1.0826977 -1.0825022 -1.0813885 -0.3797513 -0.2816263 0.1305940 0.2360365 0.2514695 0.2522846 0.3016631 0.3330866 0.3362051 0.4098984 0.4266560 0.4619961 0.4800397 0.4803803 0.5140209 0.6255821 0.6366283 0.6775835 0.6834405 0.7512834 0.8406822 0.8458136 0.8954319 0.9016563 0.9105661 0.9298562 1.0541383 1.0702180 1.0842987 1.2865906 1.3609270 1.3667336 1.3757362 1.4753207 1.5610432 1.5651888 1.5785951 1.5796768 1.6406551 1.6897482 1.7137443 1.7590382 1.8445708 1.9488266 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) : 0.2 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) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8861.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1208.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 492.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.90476 0.57143 617 MATRIX SIZE 643 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250676 -3.4250544 -3.4188667 -3.4188539 -3.4185956 -3.4172186 -2.4781770 -2.0547828 -2.0547766 -2.0545838 -2.0545588 -2.0545278 -2.0536434 -2.0533549 -2.0531675 -2.0523673 -2.0522939 -1.0832152 -1.0824513 -1.0813226 -0.3737573 -0.2847341 0.1372212 0.2334912 0.2517353 0.2531916 0.3043187 0.3210977 0.3331457 0.4090772 0.4290279 0.4593622 0.4726184 0.4740136 0.5221753 0.6050542 0.6356557 0.6773159 0.6901238 0.7694028 0.8288227 0.8379083 0.8902193 0.8969219 0.9326840 0.9588549 1.0414725 1.0650760 1.0914029 1.2923401 1.3457672 1.3494516 1.3814723 1.4639939 1.5406660 1.5837408 1.5896396 1.6172533 1.6643538 1.6702554 1.7150772 1.7915957 1.8670736 1.9817190 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.020 114.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 3.2 K= 1.04762 0.95238 0.57143 618 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252202 -3.4250430 -3.4188734 -3.4186993 -3.4186117 -3.4172033 -2.4781953 -2.0547663 -2.0547615 -2.0545685 -2.0545476 -2.0545128 -2.0536286 -2.0533210 -2.0531688 -2.0523395 -2.0522575 -1.0827028 -1.0826558 -1.0813771 -0.3759460 -0.2855369 0.1354898 0.2353484 0.2513566 0.2529815 0.3025103 0.3286257 0.3346291 0.4095837 0.4293729 0.4611492 0.4754278 0.4803381 0.5162576 0.6172925 0.6294444 0.6799337 0.6866746 0.7574158 0.8346681 0.8471826 0.8956179 0.9012711 0.9221395 0.9386428 1.0382964 1.0609909 1.0860510 1.2843225 1.3472767 1.3786015 1.3965761 1.4709340 1.5657490 1.5693328 1.5801957 1.5916934 1.6598159 1.6759561 1.7085057 1.7641884 1.8655694 1.9620776 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) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 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)) : 0.050 1723.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1174.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 180.436 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.615 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 1.00000 0.85714 0.61905 619 MATRIX SIZE 637 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4248995 -3.4248730 -3.4190532 -3.4190269 -3.4185543 -3.4172560 -2.4781329 -2.0548095 -2.0547740 -2.0545781 -2.0545409 -2.0544725 -2.0536368 -2.0533296 -2.0531515 -2.0523346 -2.0523029 -1.0840219 -1.0823708 -1.0812065 -0.3656547 -0.2870017 0.1444987 0.2269991 0.2547474 0.2548837 0.3036454 0.3086292 0.3285498 0.4061643 0.4301809 0.4550392 0.4637360 0.4698884 0.5315672 0.5856933 0.6343608 0.6774021 0.6962469 0.7919539 0.8110696 0.8341128 0.8662082 0.8926469 0.9578254 0.9991635 1.0476987 1.0705468 1.0983121 1.3004391 1.3162714 1.3281436 1.3877932 1.4477420 1.4954494 1.5978278 1.6059418 1.6625430 1.6682794 1.6849179 1.7412979 1.8363539 1.8711155 1.9903368 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) : 0.4 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) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.600 436.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 163.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 1.04762 0.90476 0.61905 620 MATRIX SIZE 640 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252029 -3.4248515 -3.4190681 -3.4187226 -3.4185868 -3.4172256 -2.4781672 -2.0547887 -2.0547735 -2.0545652 -2.0545440 -2.0544624 -2.0536331 -2.0533532 -2.0531726 -2.0523593 -2.0522853 -1.0831984 -1.0826235 -1.0813097 -0.3698729 -0.2885718 0.1416993 0.2323795 0.2524632 0.2541286 0.3050129 0.3169057 0.3313554 0.4092880 0.4304534 0.4585972 0.4681350 0.4764690 0.5222209 0.5995047 0.6283398 0.6800908 0.6925107 0.7722057 0.8242851 0.8429300 0.8852578 0.9008536 0.9405726 0.9647407 1.0255967 1.0622438 1.0944728 1.2872472 1.3204851 1.3825604 1.4042693 1.4553487 1.5407065 1.5779046 1.5915669 1.6189745 1.6764972 1.6842320 1.7123088 1.7934452 1.8841883 1.9790183 1.9894054 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) : 0.1 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 2940.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1260.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 257.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.731 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.80952 0.66667 621 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246707 -3.4246257 -3.4193095 -3.4192653 -3.4184985 -3.4173075 -2.4780769 -2.0548321 -2.0547879 -2.0545998 -2.0545150 -2.0544513 -2.0536488 -2.0533476 -2.0531559 -2.0523790 -2.0523586 -1.0850466 -1.0822692 -1.0810513 -0.3557563 -0.2884847 0.1510675 0.2173200 0.2570409 0.2603190 0.2843288 0.3144446 0.3226578 0.4009104 0.4292403 0.4490991 0.4541365 0.4703366 0.5407268 0.5705595 0.6300669 0.6789705 0.7032853 0.7925891 0.8143415 0.8306761 0.8394394 0.8801423 0.9865618 1.0386306 1.0693630 1.0883278 1.1090228 1.2847837 1.3027980 1.3071293 1.3953017 1.4260506 1.4453206 1.6108110 1.6195884 1.6707941 1.6919938 1.7126453 1.7885255 1.8621800 1.8910055 1.9783528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 639 128 allocate hpanel 0.6 MB dimensions 639 128 allocate spanelus 0.6 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 639 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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)) : 0.030 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1242.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 261.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.85714 0.66667 622 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251131 -3.4245960 -3.4193283 -3.4188195 -3.4185467 -3.4172627 -2.4781232 -2.0547968 -2.0547747 -2.0545775 -2.0545333 -2.0544614 -2.0536415 -2.0533454 -2.0531465 -2.0523592 -2.0523393 -1.0840027 -1.0825420 -1.0811927 -0.3617594 -0.2906567 0.1483618 0.2261137 0.2554279 0.2565333 0.2997239 0.3091402 0.3266568 0.4066023 0.4296289 0.4543844 0.4603666 0.4740700 0.5299467 0.5818395 0.6274261 0.6797481 0.6982597 0.7885730 0.8135448 0.8383625 0.8594425 0.8992866 0.9613179 1.0028548 1.0310582 1.0736864 1.1041075 1.2840914 1.3008296 1.3709992 1.4069037 1.4286403 1.5017764 1.5906009 1.6095229 1.6515068 1.6880571 1.6961189 1.7382756 1.8388827 1.8799623 1.9702851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 640 128 allocate hpanel 0.6 MB dimensions 640 128 allocate spanelus 0.6 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 640 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1747.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1191.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.950 88.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.920 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 4.2 K= 1.09524 0.90476 0.66667 623 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252739 -3.4245791 -3.4193417 -3.4186595 -3.4185631 -3.4172475 -2.4781391 -2.0547932 -2.0547857 -2.0545611 -2.0545317 -2.0544584 -2.0536418 -2.0533338 -2.0531722 -2.0523431 -2.0523122 -1.0832217 -1.0830534 -1.0812417 -0.3638066 -0.2914228 0.1474115 0.2290121 0.2546532 0.2556829 0.3064539 0.3071509 0.3275572 0.4101739 0.4280664 0.4562639 0.4611112 0.4774044 0.5238805 0.5896680 0.6209085 0.6812943 0.6983207 0.7775421 0.8206871 0.8429547 0.8837158 0.8994991 0.9557175 0.9787503 1.0104717 1.0710444 1.1051422 1.2785382 1.2994530 1.3974960 1.4282832 1.4297571 1.5492268 1.5556525 1.5988275 1.6274330 1.6899158 1.7074403 1.7134843 1.8146820 1.8962100 1.9569367 1.9983559 1.9999821 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 336.287 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.76190 0.71429 624 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243826 -3.4243178 -3.4196254 -3.4195616 -3.4184280 -3.4173722 -2.4780139 -2.0548452 -2.0547715 -2.0546111 -2.0545157 -2.0544472 -2.0536087 -2.0533218 -2.0531317 -2.0523850 -2.0523383 -1.0861944 -1.0821541 -1.0808705 -0.3444654 -0.2893884 0.1547054 0.2062786 0.2601204 0.2620975 0.2721972 0.3158123 0.3216819 0.3948291 0.4264791 0.4417411 0.4439932 0.4721669 0.5487891 0.5617420 0.6226331 0.6826495 0.7083235 0.7782491 0.8154783 0.8288589 0.8357548 0.8615012 1.0170873 1.0594420 1.1011778 1.1161383 1.1352706 1.2541159 1.2778242 1.3070480 1.3983678 1.3992042 1.4104695 1.6123208 1.6432814 1.6596189 1.7048682 1.7634727 1.8424594 1.8630181 1.9432517 1.9713022 1.9932418 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) : 0.3 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) : 0.6 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)) : 1.000 259.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 215.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 1.04762 0.80952 0.71429 625 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249552 -3.4242836 -3.4196480 -3.4189870 -3.4184906 -3.4173138 -2.4780673 -2.0548319 -2.0547734 -2.0545893 -2.0545178 -2.0544460 -2.0536171 -2.0533371 -2.0531532 -2.0523693 -2.0523384 -1.0850234 -1.0824376 -1.0810358 -0.3519193 -0.2918643 0.1540874 0.2172549 0.2578346 0.2621167 0.2806609 0.3147967 0.3207724 0.4008513 0.4275580 0.4485995 0.4520077 0.4755520 0.5376168 0.5677680 0.6244697 0.6795615 0.7043842 0.7922238 0.8083693 0.8319027 0.8416988 0.8873790 0.9880684 1.0384325 1.0567101 1.0901112 1.1197928 1.2577578 1.3031496 1.3489965 1.3929861 1.4125069 1.4652463 1.6042612 1.6279654 1.6741386 1.6794706 1.7273731 1.7832530 1.8721466 1.8880228 1.9596332 1.9995363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.070 1230.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 783.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 113.740 Mflops Seclr4(Backtransform (CPU)) : 0.360 18.034 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 3.8 K= 1.09524 0.85714 0.71429 626 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252708 -3.4242490 -3.4196760 -3.4186705 -3.4185232 -3.4172832 -2.4780953 -2.0547873 -2.0547807 -2.0545711 -2.0545196 -2.0544464 -2.0536105 -2.0533366 -2.0531505 -2.0523459 -2.0523141 -1.0839512 -1.0830339 -1.0811239 -0.3557871 -0.2932337 0.1535599 0.2232027 0.2574511 0.2591317 0.2907472 0.3108113 0.3225452 0.4083470 0.4235654 0.4523690 0.4539289 0.4789667 0.5278410 0.5764688 0.6160643 0.6802742 0.7048010 0.7790799 0.8188483 0.8419240 0.8675629 0.9065924 0.9658762 0.9962901 1.0266596 1.0851594 1.1177046 1.2512096 1.3029786 1.3865355 1.4067657 1.4365700 1.5237261 1.5754612 1.6127975 1.6444447 1.6991858 1.7101499 1.7337939 1.8490780 1.8824156 1.9504980 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) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1415.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 796.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 99.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.2, HORB = 0.0, DIAG = 3.8 K= 1.00000 0.71429 0.76190 627 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240418 -3.4239566 -3.4199952 -3.4199110 -3.4183463 -3.4174484 -2.4779494 -2.0548490 -2.0547665 -2.0546262 -2.0545134 -2.0544466 -2.0536064 -2.0532941 -2.0531224 -2.0523841 -2.0523513 -1.0873630 -1.0820364 -1.0806804 -0.3322836 -0.2900635 0.1523992 0.1966786 0.2512156 0.2639900 0.2786954 0.3084066 0.3301520 0.3894485 0.4224204 0.4332690 0.4333023 0.4710962 0.5553356 0.5593518 0.6140999 0.6880071 0.7053691 0.7764935 0.8013590 0.8293732 0.8406450 0.8512606 1.0429527 1.0656898 1.1285547 1.1497757 1.1758625 1.2261039 1.2572646 1.2971103 1.3687938 1.3777749 1.4242257 1.6137739 1.6169388 1.6939002 1.7247839 1.8064375 1.8721539 1.8849068 1.9506374 1.9770583 1.9973778 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) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 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 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1520.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 538.489 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.76190 0.76190 628 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247304 -3.4239195 -3.4200211 -3.4192212 -3.4184216 -3.4173776 -2.4780043 -2.0548494 -2.0547650 -2.0546106 -2.0545157 -2.0544496 -2.0536105 -2.0533206 -2.0531335 -2.0523914 -2.0523518 -1.0861680 -1.0823202 -1.0808534 -0.3407491 -0.2924269 0.1565978 0.2073634 0.2591903 0.2625223 0.2719209 0.3139780 0.3218849 0.3939849 0.4245216 0.4414115 0.4430472 0.4774052 0.5433977 0.5604142 0.6195691 0.6795746 0.7078406 0.7842877 0.8053221 0.8170267 0.8521012 0.8688402 1.0186226 1.0596902 1.0912415 1.1112490 1.1485204 1.2321790 1.2951863 1.3279724 1.3596527 1.4198957 1.4354313 1.6132449 1.6390966 1.6595113 1.7035852 1.7660457 1.8376096 1.8777156 1.9152746 1.9593003 1.9981717 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) : 0.5 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)) : 0.010 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1422.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 302.121 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.620 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.80952 0.76190 629 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251953 -3.4238696 -3.4200625 -3.4187562 -3.4184696 -3.4173322 -2.4780395 -2.0548305 -2.0547770 -2.0545822 -2.0544990 -2.0544300 -2.0536068 -2.0533159 -2.0531331 -2.0523520 -2.0523230 -1.0849589 -1.0829259 -1.0809667 -0.3461229 -0.2940991 0.1587785 0.2154384 0.2595173 0.2650466 0.2731672 0.3157241 0.3169521 0.4011081 0.4209973 0.4468940 0.4471399 0.4816827 0.5324433 0.5643510 0.6119769 0.6768313 0.7108838 0.7756020 0.8127257 0.8378262 0.8612997 0.9031538 0.9823499 1.0189897 1.0639474 1.0968578 1.1362562 1.2231193 1.3073817 1.3478196 1.4021689 1.4366259 1.4962802 1.5979078 1.6347104 1.6580593 1.6817318 1.7310641 1.7711779 1.8657575 1.8764120 1.9556038 1.9975906 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) : 0.5 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 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 2164.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 432.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 129.685 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 3.3 K= 1.14286 0.85714 0.76190 630 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253560 -3.4238530 -3.4200769 -3.4185966 -3.4184863 -3.4173170 -2.4780516 -2.0548042 -2.0547831 -2.0545817 -2.0545173 -2.0544525 -2.0536088 -2.0533315 -2.0531394 -2.0523565 -2.0523282 -1.0839975 -1.0836775 -1.0810067 -0.3479611 -0.2947064 0.1594231 0.2183296 0.2598009 0.2635695 0.2771714 0.3137111 0.3172617 0.4097797 0.4130936 0.4473700 0.4490461 0.4837239 0.5279831 0.5684451 0.6045319 0.6783871 0.7129216 0.7659193 0.8161656 0.8565413 0.8794946 0.9075174 0.9765044 0.9802316 1.0530511 1.0978958 1.1312460 1.2186372 1.3070590 1.3545954 1.4214673 1.4576393 1.5488574 1.5641920 1.6206446 1.6430919 1.7055901 1.7222705 1.7249359 1.8589502 1.8606234 1.9470170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1262.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 233.737 Mflops Seclr4(Backtransform (CPU)) : 0.970 6.588 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 1.00000 0.66667 0.80952 631 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236540 -3.4235507 -3.4204089 -3.4203060 -3.4182549 -3.4175357 -2.4778893 -2.0548871 -2.0547752 -2.0546412 -2.0545233 -2.0544561 -2.0535861 -2.0532659 -2.0530706 -2.0523473 -2.0523193 -1.0884492 -1.0819266 -1.0804985 -0.3198663 -0.2909178 0.1436645 0.1903941 0.2438286 0.2686086 0.2877142 0.3008044 0.3397124 0.3856926 0.4173862 0.4220815 0.4241576 0.4660858 0.5567858 0.5605039 0.6112543 0.6928976 0.6972699 0.7860164 0.7946657 0.8213721 0.8332688 0.8642404 1.0430600 1.0878048 1.1366056 1.1763939 1.1980896 1.2109872 1.2588903 1.2880371 1.3373310 1.3754981 1.4511683 1.5860481 1.6155298 1.7358695 1.7501062 1.8185813 1.8758635 1.9123048 1.9144764 1.9508918 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) : 0.4 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1690.908 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1207.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 284.186 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.560 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.71429 0.80952 632 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244441 -3.4235120 -3.4204364 -3.4195159 -3.4183407 -3.4174532 -2.4779400 -2.0548545 -2.0547662 -2.0546256 -2.0545155 -2.0544447 -2.0535980 -2.0532921 -2.0531256 -2.0523623 -2.0523348 -1.0873327 -1.0821994 -1.0806618 -0.3287286 -0.2927331 0.1531313 0.1987555 0.2484736 0.2650956 0.2798586 0.3066802 0.3302182 0.3879383 0.4201729 0.4331285 0.4337998 0.4755065 0.5453581 0.5611155 0.6150476 0.6788588 0.7044998 0.7850585 0.7987138 0.8151636 0.8482032 0.8648275 1.0465742 1.0663701 1.1202716 1.1400624 1.1773161 1.2201770 1.2747465 1.3026282 1.3463284 1.4087860 1.4357302 1.6032688 1.6208489 1.6948972 1.7277818 1.7955830 1.8831863 1.8933893 1.9256577 1.9480493 1.9980317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 494.972 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.532 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.76190 0.80952 633 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250487 -3.4234488 -3.4204912 -3.4189138 -3.4184026 -3.4173938 -2.4779767 -2.0548373 -2.0547559 -2.0546049 -2.0544999 -2.0544340 -2.0535871 -2.0533050 -2.0531289 -2.0523535 -2.0523372 -1.0860919 -1.0828016 -1.0807844 -0.3351986 -0.2942746 0.1607413 0.2068031 0.2540450 0.2637702 0.2738258 0.3100768 0.3227119 0.3922098 0.4186215 0.4402713 0.4404305 0.4828226 0.5347254 0.5583340 0.6082374 0.6718570 0.7110578 0.7747815 0.8092233 0.8227190 0.8741188 0.8874047 1.0116278 1.0443718 1.0927322 1.1111590 1.1606372 1.2026874 1.2895951 1.3270923 1.3922336 1.4418328 1.4711876 1.6119044 1.6346350 1.6598878 1.6957803 1.7574383 1.8215002 1.8614950 1.8800390 1.9740505 1.9872179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 371.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 420.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.80952 0.80952 634 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253658 -3.4234156 -3.4205201 -3.4185983 -3.4184354 -3.4173629 -2.4779960 -2.0548220 -2.0547754 -2.0545855 -2.0544994 -2.0544332 -2.0535945 -2.0533044 -2.0531191 -2.0523339 -2.0523230 -1.0848681 -1.0836804 -1.0808505 -0.3385806 -0.2951896 0.1647023 0.2117971 0.2586505 0.2642634 0.2700495 0.3110856 0.3184758 0.3996996 0.4112914 0.4418719 0.4443538 0.4873875 0.5296478 0.5589374 0.5954183 0.6736327 0.7194425 0.7530321 0.8155101 0.8647243 0.8811492 0.9154529 0.9719085 1.0006986 1.0893523 1.1055522 1.1479810 1.1896727 1.2826041 1.3536875 1.4304789 1.4631061 1.5343341 1.5944257 1.6353744 1.6399866 1.6925197 1.7283219 1.7524936 1.8362015 1.8576178 1.9565128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2083.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1389.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 422.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 644.962 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.61905 0.85714 635 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232284 -3.4231092 -3.4208574 -3.4207387 -3.4181558 -3.4176305 -2.4778388 -2.0549090 -2.0547755 -2.0546441 -2.0545228 -2.0544479 -2.0535886 -2.0531896 -2.0530728 -2.0523517 -2.0523418 -1.0893587 -1.0818344 -1.0803404 -0.3084288 -0.2919243 0.1328513 0.1864257 0.2397182 0.2738824 0.2933469 0.2965966 0.3501674 0.3840813 0.4104041 0.4118696 0.4151286 0.4587792 0.5462723 0.5648577 0.6210138 0.6917529 0.6932577 0.7851326 0.8088971 0.8092004 0.8404741 0.8746338 1.0294271 1.1132537 1.1255841 1.1627886 1.1873841 1.2372007 1.2635069 1.3065919 1.3098678 1.3953853 1.4927743 1.5633466 1.6171527 1.7495263 1.7911459 1.7932555 1.8424592 1.8730054 1.9062688 1.9509455 1.9823621 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1415.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 414.374 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.66667 0.85714 636 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241022 -3.4230696 -3.4208880 -3.4198661 -3.4182503 -3.4175395 -2.4778799 -2.0548860 -2.0547773 -2.0546404 -2.0545220 -2.0544567 -2.0536001 -2.0532613 -2.0530839 -2.0523664 -2.0523518 -1.0884162 -1.0820875 -1.0804786 -0.3164608 -0.2932588 0.1438524 0.1925763 0.2415581 0.2695557 0.2889818 0.2991955 0.3395964 0.3836576 0.4142427 0.4242206 0.4246515 0.4693227 0.5435509 0.5638374 0.6165109 0.6769404 0.6972455 0.7948401 0.7981418 0.8194298 0.8291325 0.8761910 1.0466381 1.0888328 1.1294374 1.1581205 1.1852399 1.2277598 1.2717187 1.2845972 1.3401095 1.3963870 1.4585916 1.5740404 1.6224633 1.7398541 1.7512497 1.7962752 1.8907201 1.8974378 1.9360587 1.9505855 1.9610412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1196.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 288.781 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.71429 0.85714 637 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248328 -3.4229950 -3.4209553 -3.4191388 -3.4183244 -3.4174669 -2.4779125 -2.0548584 -2.0547690 -2.0546243 -2.0544961 -2.0544310 -2.0535950 -2.0532715 -2.0531154 -2.0523699 -2.0523379 -1.0872465 -1.0826735 -1.0805934 -0.3234666 -0.2941817 0.1566699 0.1989939 0.2428785 0.2669678 0.2824883 0.3031194 0.3306077 0.3845968 0.4145551 0.4326344 0.4340265 0.4794479 0.5329027 0.5598657 0.6063841 0.6670574 0.7014303 0.7849677 0.8103107 0.8133948 0.8676573 0.8877515 1.0442515 1.0580137 1.1079880 1.1308175 1.1624946 1.2158390 1.2634813 1.3176577 1.3873126 1.4454920 1.4561321 1.5907872 1.6262436 1.6938517 1.7235360 1.7741542 1.8593105 1.8763292 1.8896902 1.9655118 1.9855481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 483.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 120.934 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.529 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 3.3 K= 1.14286 0.76190 0.85714 638 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253000 -3.4229471 -3.4209985 -3.4186761 -3.4183721 -3.4174211 -2.4779335 -2.0548436 -2.0547679 -2.0546126 -2.0545017 -2.0544370 -2.0535828 -2.0532919 -2.0531054 -2.0523525 -2.0523363 -1.0859763 -1.0835526 -1.0806702 -0.3280147 -0.2949578 0.1669699 0.2042904 0.2442040 0.2660833 0.2778335 0.3049461 0.3243770 0.3882748 0.4099039 0.4374868 0.4384665 0.4876582 0.5292945 0.5531139 0.5891823 0.6675613 0.7116842 0.7562748 0.8192136 0.8501745 0.8968661 0.9086694 0.9938239 1.0243999 1.1020834 1.1259530 1.1562216 1.1823083 1.2486957 1.3638891 1.4322239 1.4690975 1.5127510 1.6074284 1.6252498 1.6661461 1.6885577 1.7463662 1.7891886 1.8271515 1.8487072 1.9724410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 961.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 166.698 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.520 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.3 K= 1.19048 0.80952 0.85714 639 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254613 -3.4229310 -3.4210129 -3.4185161 -3.4183881 -3.4174061 -2.4779407 -2.0548321 -2.0547829 -2.0546026 -2.0545101 -2.0544465 -2.0535736 -2.0532667 -2.0531011 -2.0523412 -2.0523296 -1.0849182 -1.0844720 -1.0806974 -0.3295797 -0.2952684 0.1708608 0.2064458 0.2449546 0.2660323 0.2760109 0.3053393 0.3221084 0.3921119 0.4047878 0.4381391 0.4405583 0.4911676 0.5295358 0.5511054 0.5797509 0.6686609 0.7298671 0.7312813 0.8226167 0.8855740 0.9020882 0.9201345 0.9647676 0.9974259 1.1116499 1.1242281 1.1583594 1.1600868 1.2424043 1.3837385 1.4493837 1.4783389 1.5790432 1.5853771 1.6141054 1.6473730 1.7075758 1.7310665 1.7342088 1.8110476 1.8331835 1.9652828 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) : 0.4 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 490.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 308.897 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.57143 0.90476 640 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4227734 -3.4226426 -3.4213294 -3.4211992 -3.4180524 -3.4177318 -2.4778025 -2.0549254 -2.0547801 -2.0546594 -2.0545440 -2.0544629 -2.0536133 -2.0531707 -2.0530738 -2.0523616 -2.0523526 -1.0900132 -1.0817680 -1.0802212 -0.3027015 -0.2895050 0.1243818 0.1843288 0.2357205 0.2795535 0.2864445 0.3040684 0.3613235 0.3848912 0.3983996 0.4067459 0.4072030 0.4508306 0.5317269 0.5691221 0.6382945 0.6854890 0.6922984 0.7839505 0.8059663 0.8294775 0.8518224 0.8825212 1.0105526 1.1030361 1.1299148 1.1396422 1.1761267 1.2510186 1.2640926 1.3100016 1.3139339 1.4502857 1.5424157 1.5535285 1.6183081 1.7069027 1.7537707 1.7810904 1.8295263 1.8561577 1.9075411 1.9513729 1.9957651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 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)) : 0.050 1674.931 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1141.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 174.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.2 K= 1.04762 0.61905 0.90476 641 MATRIX SIZE 631 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4237120 -3.4226024 -3.4213634 -3.4202614 -3.4181526 -3.4176331 -2.4778295 -2.0549084 -2.0547862 -2.0546487 -2.0545305 -2.0544526 -2.0536010 -2.0531870 -2.0530808 -2.0523535 -2.0523410 -1.0893229 -1.0819928 -1.0803195 -0.3051237 -0.2940226 0.1330474 0.1880504 0.2380634 0.2746914 0.2918229 0.2978392 0.3497853 0.3814828 0.4067864 0.4155179 0.4161000 0.4608352 0.5362277 0.5655986 0.6272521 0.6761133 0.6890026 0.7985815 0.8102886 0.8134457 0.8336200 0.8853171 1.0306201 1.1151258 1.1178644 1.1445871 1.2071103 1.2165179 1.2615411 1.3074733 1.3414274 1.4043361 1.4970717 1.5542510 1.6233320 1.7567130 1.7705651 1.7907478 1.8454655 1.8672218 1.9192668 1.9611250 1.9731704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 633 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1268.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 355.981 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.560 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.66667 0.90476 642 MATRIX SIZE 633 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4245526 -3.4225185 -3.4214427 -3.4194270 -3.4182374 -3.4175503 -2.4778527 -2.0548951 -2.0547886 -2.0546517 -2.0545079 -2.0544501 -2.0536064 -2.0532348 -2.0530826 -2.0523726 -2.0523553 -1.0883208 -1.0825537 -1.0804113 -0.3114662 -0.2943579 0.1469494 0.1926548 0.2375223 0.2711295 0.2916020 0.2960028 0.3394714 0.3790846 0.4088452 0.4244335 0.4277129 0.4717027 0.5285909 0.5628567 0.6092725 0.6645662 0.6884411 0.7986483 0.8134195 0.8175200 0.8486842 0.8991475 1.0471734 1.0779579 1.1272790 1.1290675 1.1534136 1.2404412 1.2496556 1.3250125 1.3834107 1.4334176 1.4709838 1.5621567 1.6274809 1.7364697 1.7500291 1.7660777 1.8696129 1.8957914 1.9171224 1.9295993 1.9751382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1309.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 510.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.513 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14286 0.71429 0.90476 643 MATRIX SIZE 629 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251601 -3.4224572 -3.4214994 -3.4188260 -3.4182985 -3.4174900 -2.4778696 -2.0548653 -2.0547726 -2.0546435 -2.0544990 -2.0544334 -2.0535729 -2.0532316 -2.0530570 -2.0523458 -2.0523270 -1.0871125 -1.0834136 -1.0804821 -0.3166904 -0.2944489 0.1629167 0.1969627 0.2343209 0.2693857 0.2865226 0.2985652 0.3315731 0.3791457 0.4064773 0.4316723 0.4338539 0.4825956 0.5242535 0.5541932 0.5861227 0.6621569 0.6957373 0.7719646 0.8252531 0.8394094 0.8905159 0.9130950 1.0268612 1.0438960 1.0951477 1.1327653 1.1477265 1.2130542 1.2328854 1.3679993 1.4341226 1.4763083 1.4943143 1.5747632 1.6332555 1.6953254 1.7117507 1.7559591 1.8095992 1.8435184 1.8645664 1.9690643 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) : 0.5 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) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1108.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 269.672 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.9, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.76190 0.90476 644 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254786 -3.4224258 -3.4215301 -3.4185129 -3.4183307 -3.4174587 -2.4778786 -2.0548570 -2.0547877 -2.0546461 -2.0545091 -2.0544500 -2.0535825 -2.0532733 -2.0530968 -2.0523674 -2.0523531 -1.0858433 -1.0844928 -1.0805212 -0.3194799 -0.2946121 0.1747889 0.1997836 0.2303429 0.2690023 0.2835129 0.2996968 0.3271521 0.3812557 0.4010743 0.4356780 0.4358101 0.4907406 0.5282320 0.5443761 0.5683402 0.6615813 0.7104965 0.7465622 0.8320771 0.8798405 0.9190256 0.9271217 0.9724301 1.0088858 1.1055153 1.1337315 1.1588930 1.1805855 1.2118181 1.4094014 1.4599673 1.4919435 1.5632033 1.5846126 1.6270505 1.6656184 1.7005308 1.7346638 1.7528064 1.8035985 1.8166356 1.9782517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1125.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 375.262 Mflops Seclr4(Backtransform (CPU)) : 0.010 631.014 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.52381 0.95238 645 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4222976 -3.4221610 -3.4218122 -3.4216765 -3.4179445 -3.4178368 -2.4777835 -2.0549034 -2.0547501 -2.0546601 -2.0545398 -2.0544534 -2.0536136 -2.0531328 -2.0530507 -2.0523649 -2.0523463 -1.0903552 -1.0817329 -1.0801501 -0.3062314 -0.2810190 0.1205047 0.1847665 0.2293733 0.2792252 0.2865645 0.3086734 0.3729664 0.3862706 0.3880680 0.4016292 0.4033501 0.4432632 0.5185701 0.5739200 0.6545785 0.6704091 0.7013774 0.7859794 0.8111967 0.8468662 0.8670871 0.8891310 0.9904506 1.0802094 1.1172187 1.1313207 1.1656031 1.2320804 1.2772595 1.3096082 1.3486561 1.5125135 1.5585803 1.5809104 1.6185924 1.6563884 1.7022817 1.7113358 1.8518328 1.8845385 1.9051001 1.9306042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1484.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 590.493 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.57143 0.95238 646 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4232823 -3.4221208 -3.4218512 -3.4206959 -3.4180497 -3.4177333 -2.4777933 -2.0549237 -2.0547744 -2.0546601 -2.0545394 -2.0544537 -2.0536202 -2.0531657 -2.0530815 -2.0523590 -2.0523568 -1.0899757 -1.0819248 -1.0801996 -0.3011487 -0.2897506 0.1247577 0.1851963 0.2347242 0.2803061 0.2849315 0.3052289 0.3604452 0.3810999 0.3984833 0.4080800 0.4090494 0.4517930 0.5253590 0.5682533 0.6413604 0.6731183 0.6864934 0.7980289 0.8112578 0.8220326 0.8556866 0.8914202 1.0087357 1.0967476 1.1156161 1.1489032 1.1844585 1.2338396 1.2582782 1.3061968 1.3556799 1.4535188 1.5428343 1.5485965 1.6214281 1.7143059 1.7349399 1.7829113 1.8361669 1.8521577 1.9157660 1.9488069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 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 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1238.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 371.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.61905 0.95238 647 MATRIX SIZE 628 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4242141 -3.4220297 -3.4219404 -3.4197708 -3.4181423 -3.4176409 -2.4778024 -2.0549047 -2.0547763 -2.0546562 -2.0545067 -2.0544381 -2.0536053 -2.0531617 -2.0530637 -2.0523698 -2.0523597 -1.0892196 -1.0824528 -1.0802533 -0.3003313 -0.2948581 0.1359002 0.1873638 0.2358460 0.2758801 0.2888966 0.3004623 0.3488693 0.3757150 0.4024924 0.4165834 0.4210551 0.4617800 0.5221311 0.5642761 0.6165588 0.6630958 0.6809733 0.8040946 0.8200565 0.8335164 0.8379407 0.9083822 1.0259373 1.0974524 1.1130220 1.1290195 1.1691781 1.2392811 1.2431865 1.3621437 1.3762506 1.4293527 1.5038252 1.5455677 1.6256138 1.7402017 1.7615320 1.7875296 1.8448933 1.8573381 1.9210589 1.9344868 1.9958012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1682.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1147.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 305.983 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.66667 0.95238 648 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249487 -3.4220119 -3.4219573 -3.4190467 -3.4182161 -3.4175683 -2.4778100 -2.0549009 -2.0547822 -2.0546639 -2.0545045 -2.0544426 -2.0536042 -2.0531897 -2.0530818 -2.0523743 -2.0523481 -1.0881713 -1.0832834 -1.0803029 -0.3050858 -0.2942444 0.1527032 0.1902242 0.2315633 0.2732137 0.2918914 0.2957038 0.3396127 0.3725841 0.4017500 0.4245059 0.4301105 0.4730429 0.5170816 0.5572867 0.5868747 0.6563670 0.6856577 0.7870325 0.8316468 0.8396323 0.8739700 0.9252299 1.0385494 1.0597189 1.0990393 1.1179548 1.1382818 1.2388704 1.2462412 1.3768861 1.4347573 1.4706547 1.4921565 1.5507712 1.6316893 1.7291702 1.7372330 1.7474144 1.8421385 1.8563712 1.9001929 1.9226688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 504.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 258.909 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.8 K= 1.19048 0.71429 0.95238 649 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4254181 -3.4220575 -3.4219110 -3.4185857 -3.4182630 -3.4175216 -2.4778149 -2.0548689 -2.0547871 -2.0546633 -2.0545063 -2.0544451 -2.0535709 -2.0532342 -2.0530634 -2.0523750 -2.0523487 -1.0869455 -1.0843520 -1.0803374 -0.3087148 -0.2936301 0.1716052 0.1925936 0.2221990 0.2722279 0.2917879 0.2942918 0.3334242 0.3719506 0.3971158 0.4300913 0.4340818 0.4843228 0.5204558 0.5450577 0.5618617 0.6521037 0.6987842 0.7638405 0.8417874 0.8688613 0.9117750 0.9373509 1.0013277 1.0231929 1.0811417 1.1232057 1.1605712 1.2115617 1.2213335 1.4210847 1.4664967 1.5048441 1.5439902 1.5571746 1.6430432 1.6913155 1.7072882 1.7388194 1.7686592 1.8137602 1.8377494 1.9765680 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) : 0.5 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) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 411.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 91.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 4.4 K= 1.23810 0.76190 0.95238 650 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255796 -3.4220737 -3.4218956 -3.4184268 -3.4182795 -3.4175053 -2.4778167 -2.0548713 -2.0548053 -2.0546750 -2.0544889 -2.0544333 -2.0535794 -2.0532324 -2.0531035 -2.0523669 -2.0523600 -1.0858727 -1.0853677 -1.0803498 -0.3099811 -0.2934678 0.1825829 0.1935746 0.2147455 0.2720935 0.2905328 0.2949529 0.3312000 0.3723852 0.3939358 0.4321073 0.4350979 0.4901385 0.5299809 0.5329422 0.5508061 0.6505319 0.7085032 0.7505927 0.8457062 0.8961697 0.9323689 0.9463698 0.9609569 0.9994019 1.0859135 1.1315366 1.1818784 1.1893181 1.2002656 1.4468435 1.4788048 1.5088678 1.5599984 1.6090344 1.6237376 1.6706199 1.7153770 1.7258241 1.7328975 1.7910812 1.8028568 1.9878142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 625 2 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) : 0.7 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)) : 0.040 2034.505 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1109.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 137.351 Mflops Seclr4(Backtransform (CPU)) : 0.080 78.125 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 2.7 K= 1.00000 0.47619 1.00000 651 MATRIX SIZE 625 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4222974 -3.4221609 -3.4218124 -3.4216743 -3.4179442 -3.4178363 -2.4777836 -2.0548850 -2.0547194 -2.0546836 -2.0545432 -2.0544570 -2.0536201 -2.0531258 -2.0530519 -2.0523730 -2.0523313 -1.0903574 -1.0817315 -1.0801341 -0.3136800 -0.2722952 0.1218165 0.1882368 0.2201616 0.2735715 0.2929929 0.3091524 0.3742222 0.3848886 0.3928416 0.3995684 0.4029654 0.4367823 0.5089959 0.5796149 0.6516809 0.6654432 0.7186842 0.7910858 0.8208075 0.8524032 0.8845569 0.8991069 0.9755741 1.0589104 1.0978321 1.1236443 1.1516969 1.2097661 1.3001292 1.3085336 1.3951533 1.5227897 1.5321275 1.6160656 1.6209824 1.6362825 1.6722816 1.6824828 1.8559119 1.8801896 1.9337111 1.9337833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2751.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1031.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 270.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 315.507 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.52381 1.00000 652 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4228221 -3.4223403 -3.4216347 -3.4211568 -3.4179435 -3.4178372 -2.4777743 -2.0549123 -2.0547686 -2.0546613 -2.0545380 -2.0544450 -2.0536206 -2.0531271 -2.0530640 -2.0523629 -2.0523523 -1.0903168 -1.0818891 -1.0801285 -0.3056384 -0.2802494 0.1210704 0.1846881 0.2292257 0.2785263 0.2864426 0.3097590 0.3711552 0.3795256 0.3925469 0.4033963 0.4046503 0.4432982 0.5152331 0.5721258 0.6509037 0.6604052 0.7010155 0.7940008 0.8201178 0.8345449 0.8811491 0.8935938 0.9860214 1.0754183 1.0984010 1.1593554 1.1635021 1.2226565 1.2758428 1.3020362 1.3781974 1.5123737 1.5566613 1.5826888 1.6064436 1.6738262 1.6910323 1.7149620 1.8529025 1.8886319 1.9078436 1.9322484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 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)) : 0.050 1651.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 750.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 241.044 Mflops Seclr4(Backtransform (CPU)) : 0.030 210.338 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.57143 1.00000 653 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4238245 -3.4224390 -3.4215386 -3.4201635 -3.4180434 -3.4177373 -2.4777662 -2.0549254 -2.0547726 -2.0546626 -2.0545337 -2.0544453 -2.0536156 -2.0531337 -2.0530733 -2.0523531 -2.0523478 -1.0898664 -1.0823800 -1.0801345 -0.2993387 -0.2875578 0.1274058 0.1835688 0.2342615 0.2810601 0.2823195 0.3078412 0.3582127 0.3738258 0.3968287 0.4103321 0.4143676 0.4515093 0.5148129 0.5655712 0.6235266 0.6546947 0.6898839 0.8107932 0.8147198 0.8348545 0.8641473 0.9154731 0.9986017 1.0847787 1.0979437 1.1447776 1.1844587 1.2278337 1.2408888 1.3540921 1.3987356 1.4641357 1.5390700 1.5476963 1.6185036 1.7126048 1.7291163 1.7838010 1.8336924 1.8379566 1.9338691 1.9472253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 627 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.890 85.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 243.449 Mflops Seclr4(Backtransform (CPU)) : 0.020 314.503 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 4.3 K= 1.14286 0.61905 1.00000 654 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246696 -3.4225225 -3.4214576 -3.4193310 -3.4181262 -3.4176537 -2.4777598 -2.0549039 -2.0547792 -2.0546679 -2.0545006 -2.0544356 -2.0535891 -2.0531469 -2.0530530 -2.0523705 -2.0523568 -1.0890579 -1.0831729 -1.0801479 -0.2950995 -0.2936143 0.1410305 0.1841334 0.2326897 0.2774733 0.2854927 0.3043422 0.3478211 0.3683824 0.3968307 0.4178789 0.4255166 0.4615007 0.5097421 0.5594413 0.5902621 0.6468706 0.6886521 0.7958144 0.8345316 0.8530571 0.8635788 0.9356930 1.0140922 1.0727641 1.1034666 1.1202210 1.1326148 1.2420321 1.2666664 1.4049619 1.4219704 1.4594034 1.5153776 1.5426876 1.6253118 1.7206397 1.7539796 1.7782679 1.8435201 1.8514125 1.9021962 1.9080071 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) : 0.2 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) : 0.3 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)) : 0.020 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 461.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 157.294 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.551 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 1.19048 0.66667 1.00000 655 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252801 -3.4225838 -3.4213986 -3.4187333 -3.4181873 -3.4175931 -2.4777556 -2.0549057 -2.0547934 -2.0546897 -2.0545161 -2.0544331 -2.0535669 -2.0531639 -2.0530533 -2.0523571 -2.0523556 -1.0879819 -1.0842091 -1.0801628 -0.2979350 -0.2927030 0.1604505 0.1853544 0.2231253 0.2757035 0.2884288 0.3008429 0.3403826 0.3651602 0.3929516 0.4242231 0.4321730 0.4730279 0.5103866 0.5486765 0.5599999 0.6401851 0.6974079 0.7793499 0.8494426 0.8645060 0.8974567 0.9481379 1.0202609 1.0354626 1.0617118 1.1169591 1.1457996 1.2472112 1.2491808 1.4268695 1.4705889 1.4929523 1.5321515 1.5533586 1.6345574 1.7139721 1.7268496 1.7368012 1.8126456 1.8291773 1.8724032 1.9357425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1328.610 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 386.875 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.23810 0.71429 1.00000 656 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4255999 -3.4226157 -3.4213677 -3.4184210 -3.4182190 -3.4175606 -2.4777534 -2.0548843 -2.0548028 -2.0546899 -2.0544884 -2.0544317 -2.0535706 -2.0532031 -2.0530692 -2.0523862 -2.0523657 -1.0867698 -1.0853917 -1.0801719 -0.3001812 -0.2916803 0.1821888 0.1862556 0.2068908 0.2751790 0.2903482 0.2987091 0.3363913 0.3641598 0.3882433 0.4278537 0.4347552 0.4834684 0.5192301 0.5347321 0.5393814 0.6363606 0.7092856 0.7631162 0.8578755 0.8933824 0.9286494 0.9552857 0.9789342 0.9992313 1.0554296 1.1379540 1.1626741 1.2137669 1.2400974 1.4576294 1.4858808 1.5215657 1.5546310 1.5974649 1.6551770 1.6653087 1.7283181 1.7293004 1.7340862 1.7996582 1.8214357 1.9853736 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 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)) : 1.370 250.374 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 1.00000 1.00000 0.57143 657 MATRIX SIZE 636 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252020 -3.4252020 -3.4187133 -3.4187133 -3.4186288 -3.4171881 -2.4782145 -2.0547643 -2.0547643 -2.0545476 -2.0545476 -2.0545266 -2.0536080 -2.0533317 -2.0531594 -2.0523731 -2.0521837 -1.0825198 -1.0825198 -1.0814344 -0.3781640 -0.2863974 0.1336378 0.2363613 0.2522084 0.2522084 0.3007817 0.3364383 0.3364383 0.4086062 0.4307179 0.4628807 0.4837981 0.4837981 0.5102940 0.6206578 0.6368395 0.6803338 0.6803338 0.7454164 0.8412175 0.8613323 0.8967351 0.8967351 0.9089640 0.9243249 1.0571718 1.0571718 1.0606516 1.2754237 1.3828754 1.3933195 1.3933195 1.4818371 1.5570457 1.5756378 1.5783824 1.5783824 1.6446558 1.6970642 1.6970642 1.7272938 1.8586515 1.9427266 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) : 0.1 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)) : 0.310 837.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 147.974 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.811 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.7 K= 1.00000 0.95238 0.61905 658 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251679 -3.4251648 -3.4187517 -3.4187486 -3.4186205 -3.4171957 -2.4782048 -2.0547870 -2.0547841 -2.0545440 -2.0545409 -2.0545155 -2.0536344 -2.0533217 -2.0531541 -2.0523517 -2.0522753 -1.0826975 -1.0825021 -1.0814225 -0.3742101 -0.2903696 0.1383335 0.2359501 0.2521092 0.2526139 0.3016791 0.3316857 0.3350092 0.4082327 0.4340715 0.4620114 0.4804824 0.4811516 0.5140334 0.6052458 0.6370788 0.6814602 0.6838385 0.7527477 0.8395084 0.8517665 0.8992415 0.9028412 0.9156984 0.9351619 1.0353196 1.0482479 1.0694743 1.2718719 1.3888260 1.3910193 1.4042408 1.4771356 1.5649273 1.5686204 1.5866293 1.6005708 1.6598292 1.6759364 1.6909237 1.7451057 1.8782924 1.9554578 1.9957029 1.9961551 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) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2205.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1202.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 339.243 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.766 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.90476 0.66667 659 MATRIX SIZE 642 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250675 -3.4250544 -3.4188661 -3.4188540 -3.4185956 -3.4172186 -2.4781766 -2.0547935 -2.0547809 -2.0545704 -2.0545426 -2.0544787 -2.0536392 -2.0533529 -2.0531637 -2.0523668 -2.0522957 -1.0832139 -1.0824512 -1.0813533 -0.3680423 -0.2933350 0.1440835 0.2333739 0.2530601 0.2536032 0.3043089 0.3191992 0.3318925 0.4078848 0.4353649 0.4593945 0.4729813 0.4765087 0.5220932 0.5885164 0.6366419 0.6822578 0.6873819 0.7701377 0.8333643 0.8347679 0.8852735 0.8994785 0.9393612 0.9643963 1.0278279 1.0477856 1.0811207 1.2759680 1.3673127 1.3752544 1.4133461 1.4621831 1.5299015 1.5902216 1.5913846 1.6390039 1.6740721 1.6762639 1.7031547 1.7818159 1.8867247 1.9712096 1.9742056 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) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 633.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 274.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.811 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.95238 0.66667 660 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252201 -3.4250424 -3.4188741 -3.4186995 -3.4186124 -3.4172028 -2.4781950 -2.0547884 -2.0547739 -2.0545527 -2.0545329 -2.0544518 -2.0536278 -2.0533305 -2.0531634 -2.0523365 -2.0522603 -1.0827024 -1.0826558 -1.0814088 -0.3701802 -0.2942693 0.1426422 0.2353176 0.2522554 0.2533206 0.3025196 0.3273066 0.3332164 0.4081228 0.4370007 0.4611649 0.4758229 0.4816855 0.5162512 0.5918444 0.6375383 0.6835394 0.6854467 0.7587820 0.8342851 0.8508397 0.9000938 0.9005514 0.9270735 0.9445058 1.0179504 1.0460211 1.0720199 1.2675383 1.3700748 1.4136889 1.4224452 1.4706440 1.5605276 1.5616399 1.5991039 1.6084640 1.6723590 1.6790595 1.6901138 1.7537709 1.8941369 1.9559188 1.9804051 1.9814529 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) : 0.2 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) : 0.6 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)) : 0.250 1038.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 323.606 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 1.00000 0.85714 0.71429 661 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4248993 -3.4248729 -3.4190538 -3.4190272 -3.4185547 -3.4172556 -2.4781326 -2.0547968 -2.0547746 -2.0545773 -2.0545118 -2.0544559 -2.0536286 -2.0533486 -2.0531437 -2.0523690 -2.0523069 -1.0840212 -1.0823707 -1.0812332 -0.3598985 -0.2952250 0.1499964 0.2274732 0.2552756 0.2566561 0.3012168 0.3085813 0.3272295 0.4053785 0.4336462 0.4550733 0.4640390 0.4761122 0.5312660 0.5725630 0.6352109 0.6838387 0.6914312 0.7920732 0.8134937 0.8287710 0.8570273 0.8924801 0.9657621 1.0038619 1.0400058 1.0595884 1.0917928 1.2845841 1.3362567 1.3524229 1.4193393 1.4391745 1.4794979 1.6018383 1.6065696 1.6782725 1.6850186 1.6872915 1.7392953 1.8311090 1.8758085 1.9510919 1.9872606 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 461.678 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.811 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 1.04762 0.90476 0.71429 662 MATRIX SIZE 638 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252027 -3.4248514 -3.4190681 -3.4187227 -3.4185873 -3.4172257 -2.4781669 -2.0547946 -2.0547802 -2.0545503 -2.0545176 -2.0544500 -2.0536282 -2.0533304 -2.0531482 -2.0523300 -2.0522693 -1.0831976 -1.0826228 -1.0813383 -0.3640178 -0.2970386 0.1478556 0.2324619 0.2537858 0.2545810 0.3050073 0.3152958 0.3298440 0.4082306 0.4363700 0.4586289 0.4685947 0.4801239 0.5221391 0.5778154 0.6363646 0.6853265 0.6879565 0.7730981 0.8241262 0.8425736 0.8810032 0.9042749 0.9460306 0.9704615 1.0082790 1.0536772 1.0837494 1.2714658 1.3406513 1.4157370 1.4314827 1.4478202 1.5306580 1.5712191 1.6033167 1.6394325 1.6839459 1.6923503 1.7042182 1.7873339 1.8900096 1.9467030 1.9806627 1.9919844 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) : 0.4 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)) : 0.190 1353.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 635.209 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.76190 663 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246705 -3.4246256 -3.4193090 -3.4192644 -3.4184977 -3.4173075 -2.4780767 -2.0548328 -2.0547730 -2.0545813 -2.0545095 -2.0544498 -2.0536127 -2.0533333 -2.0531480 -2.0523774 -2.0523448 -1.0850452 -1.0822686 -1.0810730 -0.3500990 -0.2961265 0.1546360 0.2190797 0.2576877 0.2624247 0.2813460 0.3143844 0.3213028 0.4001032 0.4303366 0.4491497 0.4544054 0.4799409 0.5401169 0.5596815 0.6317624 0.6869377 0.6960141 0.7921149 0.8141077 0.8234175 0.8306263 0.8776176 0.9956734 1.0421306 1.0661182 1.0831736 1.1044049 1.2900603 1.3039338 1.3300201 1.4107751 1.4198136 1.4326407 1.6164461 1.6186706 1.6619423 1.7050712 1.7331795 1.7924404 1.8717067 1.8867991 1.9385743 1.9778660 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) : 0.1 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 2174.309 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1185.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 278.312 Mflops Seclr4(Backtransform (CPU)) : 0.120 55.293 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.85714 0.76190 664 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251131 -3.4245964 -3.4193285 -3.4188193 -3.4185462 -3.4172626 -2.4781230 -2.0548034 -2.0547820 -2.0545618 -2.0545055 -2.0544532 -2.0536149 -2.0533521 -2.0531480 -2.0523598 -2.0523477 -1.0840019 -1.0825419 -1.0812165 -0.3559698 -0.2986203 0.1531078 0.2268032 0.2560806 0.2580459 0.2976951 0.3091138 0.3251566 0.4059486 0.4323705 0.4544187 0.4607847 0.4817487 0.5296531 0.5641799 0.6338195 0.6864848 0.6922101 0.7878610 0.8140744 0.8334932 0.8529226 0.8998016 0.9686265 1.0058419 1.0210572 1.0697332 1.0967568 1.2809858 1.3092955 1.3958111 1.4151415 1.4362774 1.4910990 1.5901231 1.6137258 1.6656861 1.6870370 1.7140081 1.7365201 1.8341880 1.8727179 1.9362993 1.9786735 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) : 0.5 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 4348.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1304.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.700 94.024 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 3.9 K= 1.09524 0.90476 0.76190 665 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252727 -3.4245788 -3.4193423 -3.4186595 -3.4185628 -3.4172472 -2.4781390 -2.0547869 -2.0547790 -2.0545572 -2.0545051 -2.0544546 -2.0536148 -2.0533494 -2.0531517 -2.0523449 -2.0523097 -1.0832213 -1.0830537 -1.0812665 -0.3579686 -0.2995023 0.1525501 0.2293833 0.2561106 0.2561664 0.3050616 0.3071526 0.3256948 0.4093422 0.4319771 0.4562856 0.4613610 0.4840560 0.5237843 0.5670232 0.6317782 0.6888765 0.6911102 0.7773102 0.8197921 0.8376260 0.8809462 0.9062325 0.9597607 0.9766186 1.0004835 1.0678847 1.0958120 1.2755932 1.3085562 1.4112658 1.4349863 1.4522361 1.5418014 1.5507176 1.6178771 1.6377097 1.6940634 1.7045856 1.7153547 1.8126809 1.8742087 1.9361642 1.9858966 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) : 0.1 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)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1071.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 248.560 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.76190 0.80952 666 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243827 -3.4243178 -3.4196254 -3.4195616 -3.4184281 -3.4173721 -2.4780137 -2.0548493 -2.0547727 -2.0546031 -2.0545118 -2.0544516 -2.0536089 -2.0533253 -2.0531303 -2.0523841 -2.0523405 -1.0861934 -1.0821540 -1.0808872 -0.3390372 -0.2962989 0.1557799 0.2098796 0.2608690 0.2616250 0.2715563 0.3144741 0.3215977 0.3937877 0.4266314 0.4417894 0.4442151 0.4826592 0.5479159 0.5523863 0.6274055 0.6916351 0.6962648 0.7763997 0.8109911 0.8201473 0.8339680 0.8581312 1.0273792 1.0634194 1.0979303 1.1149888 1.1322118 1.2725845 1.2771356 1.3195876 1.3794035 1.3870796 1.4305100 1.6181583 1.6229649 1.6594504 1.7255575 1.7783595 1.8501291 1.8795744 1.9287151 1.9376526 1.9792223 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) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4307.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1123.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 316.177 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.375 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.04762 0.80952 0.80952 667 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249551 -3.4242836 -3.4196483 -3.4189867 -3.4184905 -3.4173138 -2.4780671 -2.0548277 -2.0547763 -2.0545745 -2.0545059 -2.0544551 -2.0536021 -2.0533402 -2.0531381 -2.0523725 -2.0523479 -1.0850223 -1.0824377 -1.0810545 -0.3463600 -0.2991159 0.1569807 0.2190969 0.2584951 0.2639670 0.2781109 0.3147519 0.3193330 0.4001985 0.4282503 0.4486402 0.4522690 0.4862304 0.5366748 0.5535721 0.6300019 0.6867112 0.6975645 0.7872396 0.8093947 0.8243410 0.8380796 0.8854162 0.9973593 1.0360000 1.0561646 1.0870967 1.1155189 1.2783920 1.2904111 1.3612553 1.3860740 1.4366623 1.4553931 1.6075189 1.6279960 1.6508209 1.7076054 1.7465249 1.7866415 1.8655043 1.8744898 1.9403261 1.9760063 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) : 0.1 Time for VxV (hns) : 0.5 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)) : 1.200 285.844 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.85714 0.80952 668 MATRIX SIZE 636 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252703 -3.4242492 -3.4196759 -3.4186706 -3.4185235 -3.4172828 -2.4780951 -2.0547955 -2.0547605 -2.0545622 -2.0544956 -2.0544452 -2.0536077 -2.0533423 -2.0531397 -2.0523432 -2.0523198 -1.0839504 -1.0830336 -1.0811439 -0.3501464 -0.3006830 0.1573770 0.2241149 0.2580240 0.2606294 0.2892457 0.3108219 0.3206439 0.4078496 0.4249621 0.4524069 0.4541427 0.4888564 0.5276221 0.5563081 0.6248559 0.6895938 0.6976892 0.7738174 0.8198538 0.8338102 0.8671616 0.9108198 0.9683300 0.9872987 1.0294911 1.0830182 1.1111075 1.2707795 1.2934189 1.3671449 1.4387316 1.4556074 1.5177051 1.5758839 1.6251319 1.6482988 1.6934381 1.7239960 1.7337720 1.8408882 1.8509045 1.9402925 1.9890260 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) : 0.3 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 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1236.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 262.317 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.71429 0.85714 669 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240420 -3.4239568 -3.4199954 -3.4199118 -3.4183463 -3.4174492 -2.4779494 -2.0548646 -2.0547743 -2.0546237 -2.0545185 -2.0544700 -2.0536150 -2.0533105 -2.0531244 -2.0523860 -2.0523584 -1.0873624 -1.0820369 -1.0806923 -0.3271677 -0.2961838 0.1512110 0.2017719 0.2490646 0.2647998 0.2796063 0.3071470 0.3300655 0.3882982 0.4223287 0.4333053 0.4334743 0.4799265 0.5505685 0.5543825 0.6249124 0.6876014 0.6968497 0.7760997 0.7983835 0.8200543 0.8378955 0.8499357 1.0542533 1.0702812 1.1220049 1.1506073 1.1774064 1.2442837 1.2513632 1.3110043 1.3469154 1.3702210 1.4395588 1.5890288 1.6272736 1.6942122 1.7474223 1.8068185 1.8900750 1.8988090 1.9279957 1.9601639 1.9959915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 635 128 allocate hpanel 0.6 MB dimensions 635 128 allocate spanelus 0.6 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 635 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1113.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 203.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.76190 0.85714 670 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247304 -3.4239195 -3.4200211 -3.4192206 -3.4184214 -3.4173775 -2.4780042 -2.0548369 -2.0547814 -2.0545939 -2.0544971 -2.0544431 -2.0536109 -2.0533226 -2.0531346 -2.0523869 -2.0523386 -1.0861667 -1.0823201 -1.0808668 -0.3355775 -0.2988072 0.1573188 0.2106930 0.2589075 0.2621562 0.2723101 0.3126732 0.3218304 0.3931339 0.4245517 0.4414493 0.4432146 0.4881427 0.5395377 0.5517206 0.6266462 0.6840985 0.7001077 0.7793767 0.8042010 0.8121030 0.8491110 0.8661929 1.0293187 1.0608017 1.0910964 1.1046974 1.1475453 1.2510121 1.2876271 1.3237896 1.3680590 1.4171199 1.4447793 1.6058311 1.6277708 1.6576180 1.7316065 1.7794350 1.8452056 1.8701599 1.8882155 1.9590644 1.9911136 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.060 123.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 373.392 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.0 K= 1.09524 0.80952 0.85714 671 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251955 -3.4238702 -3.4200622 -3.4187559 -3.4184694 -3.4173321 -2.4780393 -2.0548228 -2.0547615 -2.0545761 -2.0544946 -2.0544345 -2.0535904 -2.0533156 -2.0531227 -2.0523555 -2.0523275 -1.0849579 -1.0829258 -1.0809817 -0.3408779 -0.3006942 0.1609850 0.2171865 0.2603105 0.2666207 0.2711821 0.3148379 0.3161298 0.4005900 0.4211141 0.4470171 0.4472052 0.4932816 0.5311607 0.5486515 0.6179089 0.6868201 0.7038468 0.7660443 0.8129052 0.8353859 0.8591626 0.9026945 0.9896613 1.0115514 1.0680609 1.0928511 1.1326588 1.2428993 1.3000323 1.3279864 1.4289746 1.4539485 1.4898933 1.6036737 1.6343036 1.6377778 1.7031640 1.7513559 1.7704314 1.8304071 1.8561179 1.9646643 1.9939170 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) : 0.2 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) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 467.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 274.410 Mflops Seclr4(Backtransform (CPU)) : 0.010 647.194 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 1.14286 0.85714 0.85714 672 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253555 -3.4238527 -3.4200767 -3.4185966 -3.4184865 -3.4173163 -2.4780515 -2.0548095 -2.0547799 -2.0545630 -2.0544925 -2.0544351 -2.0536045 -2.0533286 -2.0531329 -2.0523500 -2.0523368 -1.0839958 -1.0836777 -1.0810217 -0.3426848 -0.3013832 0.1621608 0.2195088 0.2604221 0.2649698 0.2759229 0.3137389 0.3152514 0.4093798 0.4132606 0.4475095 0.4490601 0.4955086 0.5278763 0.5483867 0.6121166 0.6905455 0.7062616 0.7552433 0.8158471 0.8523898 0.8798885 0.9159325 0.9617628 0.9842726 1.0576121 1.0944721 1.1263941 1.2385803 1.2990543 1.3348860 1.4538579 1.4694802 1.5488230 1.5641134 1.6313109 1.6429065 1.7026587 1.7185585 1.7405177 1.8188261 1.8424943 1.9529232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4167.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1250.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 245.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.481 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.66667 0.90476 673 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4236540 -3.4235507 -3.4204081 -3.4203058 -3.4182548 -3.4175357 -2.4778892 -2.0548793 -2.0547711 -2.0546350 -2.0545167 -2.0544573 -2.0535842 -2.0532685 -2.0530610 -2.0523358 -2.0523171 -1.0884482 -1.0819264 -1.0805054 -0.3150062 -0.2963699 0.1417142 0.1953405 0.2417008 0.2694334 0.2886370 0.2996867 0.3396453 0.3846572 0.4172574 0.4222053 0.4241891 0.4723065 0.5478882 0.5597036 0.6288430 0.6766880 0.6998754 0.7872994 0.7916445 0.8198042 0.8251571 0.8631906 1.0507367 1.0971914 1.1275633 1.1775277 1.2016171 1.2296662 1.2494956 1.3006005 1.3150471 1.3724958 1.4602181 1.5645390 1.6295256 1.7396776 1.7661983 1.8038802 1.8925575 1.8970137 1.9366140 1.9568713 1.9958144 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) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1108.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 259.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.71429 0.90476 674 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4244443 -3.4235121 -3.4204366 -3.4195157 -3.4183406 -3.4174536 -2.4779399 -2.0548608 -2.0547869 -2.0546165 -2.0545038 -2.0544463 -2.0536053 -2.0532944 -2.0531277 -2.0523612 -2.0523358 -1.0873320 -1.0821995 -1.0806705 -0.3240592 -0.2981680 0.1521747 0.2029213 0.2467375 0.2656099 0.2807163 0.3055627 0.3301670 0.3870495 0.4200744 0.4331622 0.4338979 0.4835187 0.5395917 0.5569859 0.6262660 0.6760953 0.6984334 0.7831801 0.7990234 0.8088241 0.8460197 0.8627079 1.0583431 1.0689398 1.1186995 1.1311769 1.1815797 1.2340197 1.2703173 1.2936355 1.3599583 1.3952025 1.4491012 1.5783495 1.6319727 1.6927778 1.7542570 1.7955021 1.8747550 1.8986209 1.9102626 1.9570123 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) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 424.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 138.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 1.09524 0.76190 0.90476 675 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4250487 -3.4234489 -3.4204912 -3.4189141 -3.4184026 -3.4173941 -2.4779767 -2.0548466 -2.0547677 -2.0546032 -2.0544974 -2.0544429 -2.0535970 -2.0533083 -2.0531279 -2.0523664 -2.0523489 -1.0860914 -1.0828017 -1.0807946 -0.3305550 -0.2998233 0.1612148 0.2094867 0.2533173 0.2637583 0.2746905 0.3086855 0.3226909 0.3914946 0.4184976 0.4403462 0.4404537 0.4931039 0.5302936 0.5500125 0.6130757 0.6812580 0.7010490 0.7674057 0.8094303 0.8220922 0.8719168 0.8854916 1.0232755 1.0390283 1.0920329 1.1067452 1.1607561 1.2181525 1.2770525 1.3191449 1.4175663 1.4485210 1.4684247 1.5974212 1.6295518 1.6579464 1.7256806 1.7717151 1.8173802 1.8370791 1.8526210 1.9883286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1484.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 509.972 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 0.9 K= 1.14286 0.80952 0.90476 676 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253654 -3.4234157 -3.4205199 -3.4185986 -3.4184350 -3.4173635 -2.4779959 -2.0548134 -2.0547784 -2.0545945 -2.0544925 -2.0544448 -2.0535771 -2.0533094 -2.0531243 -2.0523361 -2.0523238 -1.0848677 -1.0836801 -1.0808613 -0.3339202 -0.3008324 0.1662206 0.2133211 0.2588872 0.2636163 0.2711402 0.3093781 0.3184509 0.3991432 0.4110416 0.4419532 0.4443637 0.4991999 0.5287939 0.5429874 0.6000959 0.6866142 0.7121585 0.7419485 0.8154564 0.8652990 0.8796386 0.9189507 0.9675051 1.0003778 1.0933502 1.1004210 1.1452033 1.2070576 1.2677948 1.3477285 1.4586250 1.4707094 1.5333439 1.5985493 1.6139986 1.6545730 1.7025447 1.7415510 1.7526077 1.7991631 1.8303017 1.9727371 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 480.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 269.672 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.61905 0.95238 677 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4232284 -3.4231092 -3.4208576 -3.4207391 -3.4181568 -3.4176305 -2.4778388 -2.0549208 -2.0547822 -2.0546475 -2.0545432 -2.0544668 -2.0536100 -2.0531922 -2.0530718 -2.0523522 -2.0523446 -1.0893584 -1.0818345 -1.0803442 -0.3033651 -0.2972668 0.1312824 0.1901119 0.2378732 0.2746711 0.2924004 0.2973086 0.3501171 0.3833369 0.4104726 0.4117254 0.4151521 0.4625208 0.5395855 0.5643658 0.6403610 0.6719731 0.6969606 0.7848834 0.8082862 0.8097549 0.8339935 0.8739740 1.0346586 1.1158763 1.1286765 1.1670806 1.1783564 1.2550477 1.2805076 1.2859212 1.2957578 1.3948777 1.4978543 1.5501533 1.6295360 1.7602972 1.7778054 1.7914703 1.8522872 1.8663912 1.9124697 1.9729595 1.9742809 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) : 0.5 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)) : 0.020 4267.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 457.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 212.048 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 1.04762 0.66667 0.95238 678 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4241021 -3.4230697 -3.4208888 -3.4198657 -3.4182508 -3.4175391 -2.4778799 -2.0548908 -2.0547902 -2.0546419 -2.0545198 -2.0544594 -2.0536027 -2.0532530 -2.0530786 -2.0523634 -2.0523549 -1.0884158 -1.0820872 -1.0804831 -0.3122731 -0.2978470 0.1425554 0.1960251 0.2401105 0.2700563 0.2896607 0.2983323 0.3395601 0.3829568 0.4141441 0.4242700 0.4246750 0.4740480 0.5383174 0.5617478 0.6311493 0.6678662 0.6939322 0.7960336 0.7980719 0.8136445 0.8276810 0.8747662 1.0524999 1.0969495 1.1242723 1.1531679 1.1926938 1.2306786 1.2707903 1.2799738 1.3465968 1.3886408 1.4654659 1.5576713 1.6330129 1.7384185 1.7704873 1.7865255 1.8771148 1.9042325 1.9451301 1.9526291 1.9640879 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) : 0.2 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) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1158.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 320.554 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 1.09524 0.71429 0.95238 679 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4248331 -3.4229953 -3.4209552 -3.4191388 -3.4183248 -3.4174678 -2.4779125 -2.0548713 -2.0547843 -2.0546337 -2.0545050 -2.0544552 -2.0536117 -2.0532775 -2.0531176 -2.0523700 -2.0523387 -1.0872464 -1.0826736 -1.0805997 -0.3196294 -0.2985303 0.1560202 0.2018128 0.2419617 0.2672162 0.2831712 0.3020974 0.3306008 0.3839444 0.4144376 0.4326550 0.4340486 0.4858561 0.5283461 0.5563763 0.6117720 0.6747652 0.6895129 0.7820502 0.8104020 0.8125263 0.8662190 0.8860667 1.0570466 1.0582115 1.0996863 1.1265224 1.1688892 1.2198010 1.2558800 1.3145655 1.4111587 1.4327812 1.4637022 1.5701614 1.6358576 1.6908339 1.7489850 1.7736718 1.8439354 1.8541479 1.8919766 1.9702344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 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) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 365.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 168.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 1.14286 0.76190 0.95238 680 MATRIX SIZE 632 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4253002 -3.4229472 -3.4209985 -3.4186761 -3.4183721 -3.4174214 -2.4779335 -2.0548339 -2.0547698 -2.0546260 -2.0544946 -2.0544502 -2.0535836 -2.0532870 -2.0531116 -2.0523494 -2.0523362 -1.0859760 -1.0835526 -1.0806769 -0.3242712 -0.2992898 0.1672668 0.2060967 0.2437238 0.2662197 0.2786254 0.3036538 0.3243971 0.3876302 0.4097300 0.4375187 0.4384732 0.4962755 0.5258916 0.5457089 0.5915275 0.6802452 0.6992527 0.7517614 0.8192343 0.8511586 0.8963903 0.9070409 0.9989850 1.0214696 1.0974854 1.1270954 1.1621512 1.1861259 1.2380681 1.3630145 1.4576295 1.4711419 1.5104608 1.5860241 1.6315444 1.6671171 1.7114008 1.7562519 1.7769571 1.8129954 1.8203118 1.9872589 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.130 119.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 507.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.565 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.9 K= 1.19048 0.80952 0.95238 681 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254614 -3.4229312 -3.4210135 -3.4185165 -3.4183887 -3.4174056 -2.4779407 -2.0548280 -2.0547883 -2.0546266 -2.0544918 -2.0544447 -2.0535779 -2.0532945 -2.0531078 -2.0523454 -2.0523311 -1.0849178 -1.0844728 -1.0807042 -0.3258529 -0.2996121 0.1716748 0.2076829 0.2446044 0.2661646 0.2769028 0.3039083 0.3221357 0.3914006 0.4046263 0.4381800 0.4405588 0.5009888 0.5295390 0.5378061 0.5826447 0.6802386 0.7179074 0.7280285 0.8227583 0.8865975 0.9016534 0.9279600 0.9538666 0.9993084 1.1066853 1.1273647 1.1582741 1.1706871 1.2302044 1.3844844 1.4709656 1.4823885 1.5827804 1.5847454 1.5922917 1.6773851 1.7098549 1.7178910 1.7478071 1.7843638 1.8067060 1.9832243 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 507.144 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.57143 1.00000 682 MATRIX SIZE 634 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4227734 -3.4226421 -3.4213294 -3.4211992 -3.4180524 -3.4177317 -2.4778025 -2.0549277 -2.0547931 -2.0546601 -2.0545433 -2.0544760 -2.0536197 -2.0531709 -2.0530756 -2.0523610 -2.0523522 -1.0900132 -1.0817674 -1.0802221 -0.3012471 -0.2910392 0.1235634 0.1864012 0.2344283 0.2803947 0.2855551 0.3044628 0.3613014 0.3845274 0.3984316 0.4066448 0.4072059 0.4524637 0.5285092 0.5689596 0.6504489 0.6805192 0.6864071 0.7837763 0.8073722 0.8289591 0.8485625 0.8823199 1.0128768 1.0988693 1.1422619 1.1526298 1.1539221 1.2556412 1.2784837 1.3018639 1.3038619 1.4502295 1.5452164 1.5472625 1.6267451 1.7081244 1.7436122 1.7815799 1.8458146 1.8522849 1.9016092 1.9483149 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1429.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 376.937 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.780 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.61905 1.00000 683 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4237121 -3.4226029 -3.4213637 -3.4202623 -3.4181535 -3.4176333 -2.4778295 -2.0549232 -2.0548045 -2.0546506 -2.0545426 -2.0544638 -2.0536167 -2.0531928 -2.0530856 -2.0523548 -2.0523503 -1.0893230 -1.0819933 -1.0803217 -0.3007668 -0.2985208 0.1322709 0.1899181 0.2371768 0.2750561 0.2913087 0.2981995 0.3497624 0.3811266 0.4067031 0.4155473 0.4160888 0.4628536 0.5331254 0.5649812 0.6380718 0.6697508 0.6857704 0.7997177 0.8089448 0.8139109 0.8307946 0.8845823 1.0334829 1.1132708 1.1273348 1.1386080 1.2055071 1.2229946 1.2544385 1.3247854 1.3262698 1.4031405 1.4999410 1.5471347 1.6299661 1.7623860 1.7635988 1.7907321 1.8527502 1.8603335 1.9207310 1.9612460 1.9800579 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 592.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 271.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.589 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.66667 1.00000 684 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4245528 -3.4225186 -3.4214424 -3.4194271 -3.4182374 -3.4175503 -2.4778527 -2.0549039 -2.0547784 -2.0546526 -2.0545103 -2.0544517 -2.0536188 -2.0532377 -2.0530893 -2.0523752 -2.0523563 -1.0883207 -1.0825538 -1.0804137 -0.3087022 -0.2973231 0.1463192 0.1943096 0.2370163 0.2713188 0.2920072 0.2954044 0.3394703 0.3787266 0.4087693 0.4244432 0.4277202 0.4743610 0.5260112 0.5615250 0.6137792 0.6721801 0.6768915 0.7983521 0.8148336 0.8151247 0.8478888 0.8982865 1.0498021 1.0856966 1.1203522 1.1276390 1.1541837 1.2411519 1.2479580 1.3248132 1.3953784 1.4251027 1.4743382 1.5529682 1.6336287 1.7342046 1.7614305 1.7635364 1.8563264 1.8936176 1.9189237 1.9289301 1.9861198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 901.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 534.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.14286 0.71429 1.00000 685 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251603 -3.4224573 -3.4215000 -3.4188265 -3.4182984 -3.4174905 -2.4778696 -2.0548730 -2.0547788 -2.0546482 -2.0545028 -2.0544495 -2.0535723 -2.0532387 -2.0530760 -2.0523468 -2.0523416 -1.0871127 -1.0834140 -1.0804851 -0.3142961 -0.2970942 0.1626014 0.1982980 0.2340421 0.2695117 0.2869665 0.2978328 0.3315927 0.3787472 0.4063872 0.4316723 0.4338493 0.4863465 0.5217540 0.5521137 0.5873709 0.6710276 0.6858434 0.7705110 0.8254116 0.8397401 0.8900051 0.9122039 1.0330334 1.0432117 1.0895806 1.1400436 1.1422684 1.2131024 1.2304660 1.3682318 1.4536868 1.4704230 1.4931968 1.5624612 1.6396374 1.6929503 1.7280831 1.7509296 1.8086701 1.8224597 1.8641596 1.9743282 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) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 447.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 314.617 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.130 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.76190 1.00000 686 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4254790 -3.4224260 -3.4215299 -3.4185130 -3.4183309 -3.4174585 -2.4778785 -2.0548610 -2.0547868 -2.0546443 -2.0544926 -2.0544426 -2.0535811 -2.0532740 -2.0530967 -2.0523634 -2.0523569 -1.0858428 -1.0844930 -1.0805241 -0.3171842 -0.2971867 0.1749426 0.2006517 0.2301363 0.2691278 0.2840441 0.2988431 0.3271913 0.3807842 0.4009888 0.4357118 0.4357917 0.4957979 0.5267267 0.5394990 0.5693305 0.6680309 0.7038836 0.7448898 0.8322962 0.8806817 0.9223498 0.9249405 0.9717548 1.0077782 1.1040289 1.1376669 1.1593840 1.1798055 1.2071394 1.4118941 1.4736872 1.4930451 1.5631050 1.5709742 1.6294434 1.6900052 1.6921928 1.7348017 1.7481049 1.7956153 1.8001703 1.9898866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 636 128 allocate hpanel 0.6 MB dimensions 636 128 allocate spanelus 0.6 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 636 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2143.829 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1118.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 189.510 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.531 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 1.00000 1.00000 0.66667 687 MATRIX SIZE 636 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252020 -3.4252020 -3.4187133 -3.4187133 -3.4186289 -3.4171881 -2.4782143 -2.0547716 -2.0547716 -2.0545357 -2.0545357 -2.0545253 -2.0536103 -2.0533434 -2.0531474 -2.0523725 -2.0521850 -1.0825197 -1.0825197 -1.0814673 -0.3723479 -0.2952592 0.1410455 0.2366160 0.2524937 0.2524937 0.3008068 0.3353330 0.3353330 0.4068980 0.4394652 0.4628932 0.4842744 0.4842744 0.5102953 0.5928552 0.6414760 0.6836053 0.6836053 0.7471210 0.8409286 0.8690131 0.9014348 0.9014348 0.9113134 0.9297566 1.0351927 1.0351927 1.0469682 1.2583552 1.4187857 1.4197599 1.4197599 1.4838794 1.5565889 1.5697442 1.5957697 1.5957697 1.6616739 1.6813625 1.6813625 1.7184195 1.8934143 1.9485944 1.9753429 1.9753429 1.9990066 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) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 357.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.276 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.95238 0.71429 688 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251676 -3.4251646 -3.4187517 -3.4187486 -3.4186206 -3.4171953 -2.4782045 -2.0547679 -2.0547673 -2.0545295 -2.0545207 -2.0544696 -2.0536193 -2.0533296 -2.0531460 -2.0523454 -2.0522282 -1.0826971 -1.0825018 -1.0814522 -0.3682582 -0.2990733 0.1449920 0.2362083 0.2526827 0.2529156 0.3016971 0.3304434 0.3339464 0.4067948 0.4429694 0.4620249 0.4808807 0.4822709 0.5140452 0.5792132 0.6430734 0.6846029 0.6849204 0.7540422 0.8385064 0.8584462 0.9025843 0.9038075 0.9210872 0.9410098 1.0183040 1.0288834 1.0561225 1.2545013 1.4150183 1.4185031 1.4380189 1.4789643 1.5568364 1.5637237 1.5910152 1.6149600 1.6705934 1.6823452 1.6874422 1.7353819 1.9028929 1.9488000 1.9510414 1.9727526 1.9834102 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) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 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 2899.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1043.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 163.328 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.865 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.90476 0.76190 689 MATRIX SIZE 639 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250674 -3.4250542 -3.4188662 -3.4188540 -3.4185957 -3.4172182 -2.4781764 -2.0548239 -2.0547901 -2.0545342 -2.0545046 -2.0544462 -2.0536343 -2.0533259 -2.0531585 -2.0523566 -2.0522925 -1.0832134 -1.0824507 -1.0813794 -0.3621227 -0.3016087 0.1496118 0.2336281 0.2539608 0.2541878 0.3043034 0.3176026 0.3308399 0.4068957 0.4418282 0.4594203 0.4732906 0.4808743 0.5220389 0.5656954 0.6445359 0.6841401 0.6865114 0.7706399 0.8321986 0.8390509 0.8787334 0.9019924 0.9460524 0.9700706 1.0165953 1.0336812 1.0719255 1.2590874 1.3884451 1.4016313 1.4482926 1.4584085 1.5147744 1.5815062 1.5919606 1.6599105 1.6741556 1.6972562 1.7073892 1.7750531 1.8831085 1.9274384 1.9663310 1.9802322 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) : 0.4 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) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 258.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1600.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 258.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.402 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.95238 0.76190 690 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252196 -3.4250422 -3.4188740 -3.4186996 -3.4186123 -3.4172026 -2.4781948 -2.0547922 -2.0547685 -2.0545304 -2.0545007 -2.0544475 -2.0536212 -2.0533369 -2.0531547 -2.0523329 -2.0522522 -1.0827020 -1.0826556 -1.0814356 -0.3642130 -0.3026547 0.1484385 0.2356084 0.2530289 0.2536070 0.3025291 0.3261990 0.3320350 0.4069335 0.4454726 0.4611788 0.4761576 0.4840565 0.5162529 0.5668057 0.6453201 0.6833698 0.6877224 0.7598498 0.8334410 0.8555020 0.8975081 0.9065679 0.9318686 0.9506429 0.9995082 1.0343664 1.0596389 1.2511017 1.3932249 1.4483927 1.4510140 1.4689433 1.5493483 1.5520116 1.6036454 1.6148216 1.6755253 1.6955762 1.7005759 1.7469286 1.8956108 1.9225054 1.9661133 1.9696834 1.9766808 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) : 0.1 Time for VxV (hns) : 0.2 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)) : 0.200 1286.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 389.787 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.653 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.85714 0.80952 691 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4249004 -3.4248730 -3.4190535 -3.4190271 -3.4185536 -3.4172558 -2.4781324 -2.0548126 -2.0547645 -2.0545536 -2.0544968 -2.0544581 -2.0535945 -2.0533551 -2.0531544 -2.0523682 -2.0523171 -1.0840206 -1.0823706 -1.0812541 -0.3542066 -0.3028076 0.1540428 0.2282279 0.2557002 0.2580997 0.2992747 0.3085511 0.3261922 0.4047724 0.4363610 0.4551025 0.4642848 0.4852832 0.5310463 0.5529014 0.6437951 0.6850579 0.6891779 0.7920340 0.8171604 0.8244496 0.8480384 0.8921636 0.9732672 1.0086852 1.0332223 1.0515360 1.0861208 1.2693930 1.3559292 1.3768743 1.4280143 1.4494534 1.4650781 1.6010981 1.6018390 1.6624432 1.7126564 1.7161271 1.7425901 1.8266056 1.8676229 1.9089794 1.9641913 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) : 0.5 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2831.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1213.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 255.479 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.614 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.90476 0.80952 692 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252023 -3.4248509 -3.4190680 -3.4187227 -3.4185872 -3.4172253 -2.4781667 -2.0547906 -2.0547765 -2.0545207 -2.0544946 -2.0544337 -2.0535935 -2.0533258 -2.0531407 -2.0523241 -2.0522591 -1.0831968 -1.0826224 -1.0813606 -0.3582442 -0.3048117 0.1524811 0.2328204 0.2546304 0.2551757 0.3050080 0.3140235 0.3286625 0.4074172 0.4417168 0.4586479 0.4689644 0.4863990 0.5220837 0.5549315 0.6463360 0.6817438 0.6909016 0.7737346 0.8229190 0.8438812 0.8762592 0.9081889 0.9513776 0.9755958 0.9939084 1.0475923 1.0746820 1.2567784 1.3623794 1.4353484 1.4445117 1.4630395 1.5191312 1.5645158 1.6038164 1.6490103 1.6794423 1.7095645 1.7240589 1.7834953 1.8667278 1.9088851 1.9671247 1.9887907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 631 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.240 112.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 352.617 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.506 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.2 K= 1.00000 0.80952 0.85714 693 MATRIX SIZE 631 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246705 -3.4246256 -3.4193075 -3.4192640 -3.4184973 -3.4173074 -2.4780765 -2.0548257 -2.0547711 -2.0545560 -2.0544922 -2.0544447 -2.0536072 -2.0533286 -2.0531312 -2.0523749 -2.0523153 -1.0850439 -1.0822683 -1.0810887 -0.3448506 -0.3027769 0.1568991 0.2208486 0.2581694 0.2640260 0.2790213 0.3143458 0.3203171 0.3995566 0.4309999 0.4491864 0.4546006 0.4919137 0.5397122 0.5428780 0.6405718 0.6869859 0.6931660 0.7924337 0.8137799 0.8177339 0.8242127 0.8756939 1.0035303 1.0464802 1.0619605 1.0797660 1.1000663 1.2782788 1.3222728 1.3528612 1.3949036 1.4099682 1.4542741 1.6107851 1.6185076 1.6435286 1.7352705 1.7588761 1.7955722 1.8627855 1.8844513 1.9007196 1.9677011 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) : 0.7 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)) : 0.550 474.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 276.103 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.761 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.85714 0.85714 694 MATRIX SIZE 639 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251131 -3.4245961 -3.4193283 -3.4188198 -3.4185461 -3.4172626 -2.4781229 -2.0548072 -2.0547840 -2.0545407 -2.0544955 -2.0544548 -2.0536081 -2.0533590 -2.0531538 -2.0523564 -2.0523388 -1.0840014 -1.0825418 -1.0812339 -0.3506380 -0.3054870 0.1563135 0.2275871 0.2564942 0.2592577 0.2961951 0.3090943 0.3240766 0.4054821 0.4343149 0.4544391 0.4610587 0.4925473 0.5293349 0.5439581 0.6434439 0.6832006 0.6942126 0.7869375 0.8134778 0.8308785 0.8480833 0.9001063 0.9757101 1.0033045 1.0184068 1.0667188 1.0908575 1.2693452 1.3301582 1.3912354 1.4247410 1.4623965 1.4825872 1.5899314 1.6105478 1.6493857 1.7119508 1.7326254 1.7499246 1.8271285 1.8456034 1.9049204 1.9700461 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) : 0.5 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)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1129.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 509.204 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.90476 0.85714 695 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252723 -3.4245785 -3.4193427 -3.4186597 -3.4185632 -3.4172466 -2.4781388 -2.0547913 -2.0547770 -2.0545249 -2.0544874 -2.0544427 -2.0536079 -2.0533535 -2.0531481 -2.0523472 -2.0523141 -1.0832204 -1.0830537 -1.0812841 -0.3526024 -0.3064495 0.1560680 0.2298810 0.2564326 0.2573003 0.3040541 0.3071568 0.3243433 0.4087577 0.4349394 0.4563026 0.4615440 0.4938390 0.5237162 0.5450867 0.6420060 0.6834523 0.6960433 0.7766514 0.8176074 0.8344592 0.8791208 0.9137080 0.9633254 0.9662226 1.0008311 1.0656698 1.0882886 1.2649262 1.3294431 1.3926468 1.4683689 1.4718667 1.5337041 1.5481259 1.6232539 1.6375390 1.6826787 1.7192752 1.7431113 1.8096218 1.8353657 1.9044924 1.9816907 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) : 0.1 Time for VxV (hns) : 0.2 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)) : 0.180 1429.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 504.430 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76190 0.90476 696 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4243828 -3.4243179 -3.4196251 -3.4195614 -3.4184279 -3.4173728 -2.4780136 -2.0548452 -2.0547730 -2.0546001 -2.0545123 -2.0544685 -2.0536130 -2.0533265 -2.0531299 -2.0523783 -2.0523428 -1.0861926 -1.0821540 -1.0808980 -0.3344567 -0.3018117 0.1562172 0.2127539 0.2603046 0.2613629 0.2719059 0.3136041 0.3215467 0.3931360 0.4266753 0.4418185 0.4443567 0.4933127 0.5397174 0.5474009 0.6377868 0.6834462 0.6979694 0.7757342 0.8080771 0.8139046 0.8331228 0.8560496 1.0354297 1.0671701 1.0940731 1.1143132 1.1290550 1.2714980 1.2888358 1.3369239 1.3622748 1.3743965 1.4510740 1.5935529 1.6296535 1.6568089 1.7537717 1.7926476 1.8555704 1.8693442 1.9114313 1.9266084 1.9821257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 3.1 MB allocate Z 4.9 MB allocate spanel 0.6 MB dimensions 637 128 allocate hpanel 0.6 MB dimensions 637 128 allocate spanelus 0.6 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 637 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 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)) : 0.210 1230.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 206.367 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.687 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.80952 0.90476 697 MATRIX SIZE 637 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4249550 -3.4242833 -3.4196485 -3.4189871 -3.4184906 -3.4173136 -2.4780670 -2.0548258 -2.0547803 -2.0545717 -2.0544969 -2.0544545 -2.0536103 -2.0533460 -2.0531336 -2.0523764 -2.0523510 -1.0850221 -1.0824377 -1.0810665 -0.3417544 -0.3047851 0.1586215 0.2206014 0.2589367 0.2652414 0.2763245 0.3147248 0.3184069 0.3997908 0.4286300 0.4486589 0.4524278 0.4989705 0.5320611 0.5406092 0.6381803 0.6847998 0.6978838 0.7825805 0.8112136 0.8190978 0.8359118 0.8840450 1.0051868 1.0322081 1.0580511 1.0839837 1.1122810 1.2823028 1.2981590 1.3470288 1.4017412 1.4345889 1.4684894 1.6060498 1.6201381 1.6355096 1.7410874 1.7698104 1.7900367 1.8389759 1.8520009 1.9313536 1.9783902 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) : 0.6 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 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1280.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 363.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.85714 0.90476 698 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252701 -3.4242495 -3.4196761 -3.4186707 -3.4185233 -3.4172824 -2.4780950 -2.0547849 -2.0547618 -2.0545475 -2.0544760 -2.0544371 -2.0535909 -2.0533359 -2.0531544 -2.0523436 -2.0523265 -1.0839498 -1.0830336 -1.0811564 -0.3455042 -0.3064602 0.1596578 0.2248881 0.2583903 0.2616535 0.2882621 0.3108317 0.3194170 0.4075343 0.4258422 0.4524286 0.4542780 0.5015990 0.5271676 0.5366055 0.6323636 0.6898157 0.6994343 0.7685015 0.8206884 0.8286408 0.8670487 0.9144468 0.9671566 0.9832920 1.0329063 1.0810857 1.1062732 1.2778626 1.3006899 1.3453243 1.4627274 1.4727594 1.5130723 1.5775719 1.6264821 1.6335292 1.7047029 1.7332318 1.7605935 1.8072614 1.8289635 1.9222851 1.9982195 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 99.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.446 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 3.7 K= 1.00000 0.71429 0.95238 699 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4240419 -3.4239565 -3.4199953 -3.4199118 -3.4183466 -3.4174485 -2.4779493 -2.0548670 -2.0547677 -2.0546152 -2.0545060 -2.0544650 -2.0536295 -2.0533122 -2.0531221 -2.0523836 -2.0523582 -1.0873617 -1.0820365 -1.0806978 -0.3234781 -0.3003941 0.1505308 0.2048441 0.2474887 0.2652450 0.2802237 0.3064694 0.3300233 0.3876955 0.4222726 0.4333257 0.4335649 0.4862154 0.5429070 0.5539167 0.6383367 0.6716834 0.7019571 0.7761873 0.7968448 0.8146300 0.8365555 0.8493104 1.0638779 1.0705916 1.1173264 1.1510013 1.1774801 1.2466394 1.2575643 1.3221091 1.3318710 1.3648709 1.4508389 1.5702870 1.6350360 1.6925627 1.7693030 1.8054923 1.8770133 1.9093126 1.9388378 1.9494875 1.9950637 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) : 0.3 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 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1219.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 142.249 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.241 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.7 K= 1.04762 0.76190 0.95238 700 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4247304 -3.4239190 -3.4200211 -3.4192204 -3.4184214 -3.4173780 -2.4780041 -2.0548428 -2.0547734 -2.0545951 -2.0545004 -2.0544591 -2.0536174 -2.0533210 -2.0531260 -2.0523769 -2.0523409 -1.0861663 -1.0823198 -1.0808741 -0.3320164 -0.3029945 0.1575702 0.2127472 0.2582085 0.2621072 0.2727836 0.3119815 0.3218021 0.3926897 0.4245421 0.4414681 0.4433005 0.4973297 0.5320265 0.5478781 0.6342405 0.6804158 0.6998523 0.7759164 0.8053650 0.8082160 0.8477040 0.8648039 1.0363982 1.0613295 1.0929884 1.0977614 1.1468856 1.2661176 1.2836612 1.3107555 1.3855756 1.4024458 1.4604564 1.5867912 1.6314752 1.6554898 1.7588670 1.7909102 1.8455801 1.8554130 1.8633579 1.9759233 1.9895190 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1706.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1163.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 164.926 Mflops Seclr4(Backtransform (CPU)) : 0.140 46.083 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 1.09524 0.80952 0.95238 701 MATRIX SIZE 635 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251957 -3.4238704 -3.4200624 -3.4187563 -3.4184695 -3.4173325 -2.4780393 -2.0548128 -2.0547841 -2.0545816 -2.0544929 -2.0544415 -2.0535871 -2.0533241 -2.0531258 -2.0523442 -2.0523326 -1.0849577 -1.0829258 -1.0809896 -0.3373307 -0.3049401 0.1620262 0.2182730 0.2607965 0.2676404 0.2698658 0.3140220 0.3160415 0.4003231 0.4211563 0.4470659 0.4472442 0.5054362 0.5258683 0.5382023 0.6224678 0.6923176 0.7006666 0.7593336 0.8129822 0.8343262 0.8582155 0.9023845 0.9949864 1.0068210 1.0708984 1.0896729 1.1304144 1.2586695 1.2964946 1.3115306 1.4461372 1.4619418 1.4901452 1.6068094 1.6146116 1.6352752 1.7355605 1.7611078 1.7808265 1.7981808 1.8296363 1.9632763 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2844.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 731.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 316.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 645.160 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.85714 0.95238 702 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253550 -3.4238529 -3.4200766 -3.4185966 -3.4184860 -3.4173167 -2.4780514 -2.0548076 -2.0547822 -2.0545653 -2.0544720 -2.0544440 -2.0536008 -2.0533147 -2.0531491 -2.0523435 -2.0523409 -1.0839951 -1.0836776 -1.0810298 -0.3391324 -0.3056595 0.1634972 0.2202421 0.2607833 0.2657377 0.2752339 0.3137997 0.3141356 0.4091689 0.4133421 0.4475883 0.4490643 0.5086498 0.5278303 0.5307515 0.6165442 0.6997907 0.7022986 0.7467506 0.8157081 0.8504052 0.8800960 0.9235100 0.9508838 0.9869384 1.0605348 1.0920015 1.1234590 1.2542398 1.2931165 1.3209043 1.4751711 1.4760790 1.5494982 1.5650836 1.6152645 1.6533212 1.7011220 1.7314218 1.7660832 1.7815328 1.8193609 1.9504616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 499.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 158.779 Mflops Seclr4(Backtransform (CPU)) : 0.350 18.662 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 3.0 K= 1.00000 0.66667 1.00000 703 MATRIX SIZE 634 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4236540 -3.4235509 -3.4204084 -3.4203061 -3.4182558 -3.4175352 -2.4778892 -2.0548822 -2.0547914 -2.0546366 -2.0545284 -2.0544617 -2.0536087 -2.0532704 -2.0530625 -2.0523364 -2.0523165 -1.0884480 -1.0819267 -1.0805078 -0.3124873 -0.2990920 0.1410552 0.1971989 0.2407736 0.2697303 0.2889896 0.2992852 0.3396192 0.3842944 0.4172128 0.4222417 0.4241986 0.4748433 0.5441847 0.5594407 0.6418567 0.6628298 0.7024296 0.7891792 0.7892190 0.8202379 0.8212237 0.8628475 1.0540076 1.1007118 1.1238098 1.1778670 1.2019037 1.2387381 1.2465959 1.3047808 1.3058970 1.3709991 1.4641852 1.5559234 1.6349034 1.7390741 1.7764044 1.7980859 1.8819591 1.9058169 1.9472811 1.9619544 1.9916623 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) : 0.1 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) : 1.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 425.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 258.402 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.71429 1.00000 704 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4244444 -3.4235124 -3.4204369 -3.4195158 -3.4183412 -3.4174539 -2.4779399 -2.0548793 -2.0547988 -2.0546262 -2.0545126 -2.0544634 -2.0536241 -2.0532968 -2.0531333 -2.0523683 -2.0523385 -1.0873320 -1.0821997 -1.0806740 -0.3219289 -0.3005601 0.1518281 0.2044992 0.2459821 0.2657936 0.2810482 0.3051690 0.3301492 0.3867383 0.4200363 0.4331727 0.4339287 0.4870853 0.5362314 0.5557370 0.6329858 0.6705941 0.6985280 0.7823490 0.8000140 0.8058021 0.8452829 0.8620154 1.0655267 1.0675960 1.1183229 1.1268611 1.1828653 1.2411417 1.2686589 1.2872397 1.3712756 1.3853956 1.4553055 1.5677857 1.6362732 1.6915696 1.7686718 1.7951247 1.8621907 1.8973455 1.9095730 1.9664887 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) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1236.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 432.823 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.635 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.76190 1.00000 705 MATRIX SIZE 638 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250491 -3.4234495 -3.4204916 -3.4189139 -3.4184028 -3.4173950 -2.4779767 -2.0548424 -2.0547987 -2.0546179 -2.0545052 -2.0544719 -2.0536013 -2.0533144 -2.0531322 -2.0523658 -2.0523520 -1.0860914 -1.0828020 -1.0807986 -0.3285254 -0.3021620 0.1613323 0.2105103 0.2529800 0.2637630 0.2750247 0.3081984 0.3226847 0.3912458 0.4184458 0.4403715 0.4404595 0.4986294 0.5263977 0.5471597 0.6154623 0.6868026 0.6951799 0.7645702 0.8094883 0.8219349 0.8711721 0.8848245 1.0320007 1.0331355 1.0907170 1.1055160 1.1606976 1.2260029 1.2702185 1.3164287 1.4334254 1.4403668 1.4733692 1.5857839 1.6325467 1.6559812 1.7464982 1.7745954 1.8137328 1.8258453 1.8389088 1.9896147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1202.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 240.415 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.078 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.80952 1.00000 706 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4253651 -3.4234158 -3.4205199 -3.4185981 -3.4184351 -3.4173630 -2.4779959 -2.0548057 -2.0547743 -2.0546042 -2.0544801 -2.0544439 -2.0535789 -2.0533066 -2.0531198 -2.0523354 -2.0523177 -1.0848673 -1.0836799 -1.0808650 -0.3319124 -0.3031755 0.1666977 0.2139046 0.2589721 0.2633763 0.2715373 0.3087753 0.3184482 0.3989500 0.4109571 0.4419839 0.4443726 0.5066498 0.5266105 0.5358589 0.6019147 0.6942079 0.7074808 0.7370707 0.8154475 0.8654830 0.8791702 0.9203903 0.9653567 1.0009939 1.0950449 1.0980749 1.1441112 1.2158600 1.2599661 1.3455212 1.4714696 1.4725992 1.5333955 1.6006925 1.6020100 1.6581008 1.7216297 1.7307587 1.7688307 1.7812092 1.8116614 1.9770979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 620 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 1.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1986.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1134.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 141.862 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.935 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 1.00000 1.00000 0.76190 707 MATRIX SIZE 620 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252010 -3.4252010 -3.4187128 -3.4187128 -3.4186290 -3.4171860 -2.4782139 -2.0547475 -2.0547475 -2.0544761 -2.0544761 -2.0543758 -2.0535896 -2.0532864 -2.0530765 -2.0522321 -2.0521816 -1.0825178 -1.0825178 -1.0814937 -0.3663329 -0.3037545 0.1470710 0.2371363 0.2527497 0.2527497 0.3008340 0.3344056 0.3344056 0.4055111 0.4499817 0.4629192 0.4846828 0.4846828 0.5102995 0.5668899 0.6453941 0.6863448 0.6863448 0.7485949 0.8408010 0.8764728 0.9071146 0.9071146 0.9125234 0.9355149 1.0161257 1.0161257 1.0343938 1.2425172 1.4467709 1.4467709 1.4568535 1.4856307 1.5563740 1.5660535 1.5884177 1.5884177 1.6696984 1.6939971 1.6939971 1.7124052 1.9249952 1.9286800 1.9286800 1.9472749 1.9675013 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) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2818.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1207.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 379.979 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.577 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.95238 0.80952 708 MATRIX SIZE 633 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251677 -3.4251642 -3.4187518 -3.4187487 -3.4186207 -3.4171947 -2.4782043 -2.0547845 -2.0547525 -2.0545078 -2.0544887 -2.0544414 -2.0536163 -2.0533359 -2.0531415 -2.0523435 -2.0522309 -1.0826971 -1.0825015 -1.0814757 -0.3624032 -0.3070327 0.1500406 0.2366708 0.2531480 0.2531584 0.3017083 0.3294672 0.3331097 0.4056957 0.4526334 0.4620345 0.4811971 0.4842201 0.5140531 0.5550256 0.6483506 0.6850428 0.6876428 0.7550160 0.8377496 0.8652237 0.9007574 0.9086437 0.9264668 0.9468043 1.0043755 1.0131122 1.0449212 1.2400131 1.4377885 1.4458013 1.4735515 1.4810351 1.5447989 1.5537440 1.5829243 1.6120699 1.6705479 1.7095007 1.7103757 1.7293280 1.8886540 1.9053330 1.9513703 1.9540433 1.9709663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1402.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 240.415 Mflops Seclr4(Backtransform (CPU)) : 1.020 6.461 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 2.6 K= 1.00000 0.90476 0.85714 709 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250667 -3.4250538 -3.4188661 -3.4188540 -3.4185953 -3.4172176 -2.4781762 -2.0547906 -2.0547565 -2.0545040 -2.0544833 -2.0544462 -2.0535884 -2.0533297 -2.0531491 -2.0523438 -2.0522857 -1.0832127 -1.0824503 -1.0813976 -0.3567030 -0.3086877 0.1534318 0.2340335 0.2542245 0.2550324 0.3042981 0.3164520 0.3300796 0.4061924 0.4470650 0.4594340 0.4735143 0.4881997 0.5220120 0.5437165 0.6532220 0.6798468 0.6896579 0.7709380 0.8303510 0.8456637 0.8711851 0.9040891 0.9519229 0.9752479 1.0079069 1.0235631 1.0648711 1.2463409 1.4084530 1.4261447 1.4516545 1.4797403 1.4987317 1.5722530 1.5891385 1.6624791 1.6654871 1.7310303 1.7332716 1.7706357 1.8563346 1.8842010 1.9552537 1.9764396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1262.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 333.249 Mflops Seclr4(Backtransform (CPU)) : 0.270 24.779 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 1.04762 0.95238 0.85714 710 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252193 -3.4250420 -3.4188738 -3.4186996 -3.4186121 -3.4172021 -2.4781946 -2.0547820 -2.0547657 -2.0545052 -2.0544779 -2.0544378 -2.0535934 -2.0533425 -2.0531456 -2.0523249 -2.0522496 -1.0827016 -1.0826556 -1.0814547 -0.3587581 -0.3098129 0.1524644 0.2360198 0.2536077 0.2538205 0.3025360 0.3254009 0.3311817 0.4060965 0.4532872 0.4611884 0.4764021 0.4884654 0.5162604 0.5443867 0.6520385 0.6807283 0.6910962 0.7605603 0.8326550 0.8600919 0.8942499 0.9128494 0.9358313 0.9562955 0.9843352 1.0264057 1.0499209 1.2387705 1.4150802 1.4643325 1.4742923 1.4844813 1.5375785 1.5400427 1.5943343 1.6153762 1.6686018 1.7230586 1.7323095 1.7438057 1.8624721 1.8828309 1.9531060 1.9710146 1.9799978 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) : 0.2 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) : 0.1 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 2184.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1456.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 314.888 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.800 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.85714 0.90476 711 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4249008 -3.4248728 -3.4190542 -3.4190274 -3.4185542 -3.4172555 -2.4781323 -2.0548291 -2.0547693 -2.0545234 -2.0544854 -2.0544583 -2.0536157 -2.0533650 -2.0531662 -2.0523717 -2.0523652 -1.0840203 -1.0823706 -1.0812676 -0.3495533 -0.3086472 0.1564777 0.2289058 0.2559787 0.2590526 0.2980114 0.3085230 0.3255225 0.4043855 0.4380210 0.4551190 0.4644368 0.4976486 0.5309165 0.5328200 0.6543326 0.6770889 0.6927406 0.7919306 0.8215801 0.8216440 0.8401533 0.8918885 0.9789970 1.0133026 1.0272116 1.0466121 1.0822095 1.2594161 1.3742094 1.3988661 1.4149393 1.4415910 1.4834195 1.5977162 1.5984909 1.6433944 1.7266070 1.7517743 1.7613670 1.8210414 1.8425952 1.8702050 1.9632329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 630 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 2778.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1041.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 256.458 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.442 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.90476 0.90476 712 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4252015 -3.4248505 -3.4190680 -3.4187227 -3.4185871 -3.4172245 -2.4781666 -2.0547804 -2.0547477 -2.0545006 -2.0544820 -2.0544257 -2.0535765 -2.0533271 -2.0531251 -2.0523201 -2.0522858 -1.0831964 -1.0826223 -1.0813746 -0.3535469 -0.3107621 0.1553164 0.2331953 0.2549390 0.2558182 0.3050045 0.3132094 0.3279079 0.4069085 0.4453438 0.4586594 0.4691997 0.4959096 0.5220576 0.5343823 0.6563899 0.6744316 0.6947013 0.7741090 0.8215529 0.8457397 0.8723582 0.9115416 0.9559016 0.9774645 0.9854285 1.0438084 1.0684750 1.2470476 1.3835572 1.4213572 1.4663564 1.4885250 1.5086405 1.5599887 1.5993739 1.6444305 1.6718889 1.7402295 1.7551372 1.7821286 1.8291700 1.8705687 1.9656859 1.9849921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 632 2 Time for al,bl (hamilt) : 0.0 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) : 0.9 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) : 0.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2804.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 442.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 480.830 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.532 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.80952 0.95238 713 MATRIX SIZE 632 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4246704 -3.4246258 -3.4193080 -3.4192640 -3.4184974 -3.4173072 -2.4780764 -2.0548156 -2.0547836 -2.0545493 -2.0544828 -2.0544389 -2.0536109 -2.0533367 -2.0531357 -2.0523688 -2.0523145 -1.0850438 -1.0822685 -1.0810969 -0.3413396 -0.3070137 0.1579734 0.2219589 0.2584262 0.2649111 0.2777179 0.3143201 0.3197945 0.3992707 0.4313078 0.4491972 0.4547002 0.5054072 0.5260492 0.5395121 0.6495042 0.6786661 0.6966382 0.7929008 0.8135484 0.8145508 0.8207619 0.8746374 1.0082738 1.0511013 1.0573651 1.0780687 1.0972830 1.2721227 1.3364595 1.3720004 1.3818673 1.3939249 1.4746035 1.5988123 1.6190418 1.6344613 1.7652336 1.7806976 1.7981329 1.8375784 1.8722934 1.8840251 1.9776346 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) : 0.1 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 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 447.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 285.535 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.178 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.85714 0.95238 714 MATRIX SIZE 634 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4251134 -3.4245962 -3.4193280 -3.4188195 -3.4185462 -3.4172617 -2.4781227 -2.0547965 -2.0547520 -2.0545105 -2.0544791 -2.0544429 -2.0535867 -2.0533517 -2.0531584 -2.0523429 -2.0523177 -1.0840005 -1.0825412 -1.0812425 -0.3471109 -0.3098065 0.1579080 0.2281037 0.2567112 0.2599231 0.2953966 0.3090900 0.3235097 0.4052388 0.4353022 0.4544553 0.4611967 0.5063976 0.5236566 0.5303555 0.6515677 0.6766437 0.6977501 0.7862203 0.8124402 0.8303692 0.8453608 0.9002845 0.9810917 0.9984250 1.0196636 1.0649522 1.0875386 1.2630290 1.3502809 1.3735511 1.4430091 1.4589578 1.4934393 1.5912100 1.6052627 1.6333940 1.7220442 1.7603752 1.7760147 1.8095513 1.8156915 1.8816164 1.9782975 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) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 2133.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1163.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 139.346 Mflops Seclr4(Backtransform (CPU)) : 0.630 10.401 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 3.3 K= 1.09524 0.90476 0.95238 715 MATRIX SIZE 635 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252720 -3.4245791 -3.4193424 -3.4186595 -3.4185629 -3.4172465 -2.4781387 -2.0547957 -2.0547536 -2.0545171 -2.0544749 -2.0544441 -2.0535903 -2.0533582 -2.0531520 -2.0523336 -2.0523245 -1.0832202 -1.0830535 -1.0812932 -0.3490634 -0.3108050 0.1578369 0.2302236 0.2566042 0.2579173 0.3035266 0.3071641 0.3236329 0.4084545 0.4365085 0.4563122 0.4616414 0.5067087 0.5236866 0.5257637 0.6495435 0.6772365 0.7004139 0.7760309 0.8156733 0.8332453 0.8782235 0.9198303 0.9572342 0.9654344 1.0029067 1.0644919 1.0839319 1.2588990 1.3508683 1.3725467 1.4855157 1.4896887 1.5266059 1.5483580 1.6208246 1.6303209 1.6760987 1.7516660 1.7710809 1.7936165 1.8032237 1.8774289 1.9913449 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) : 0.2 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)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 424.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 201.057 Mflops Seclr4(Backtransform (CPU)) : 0.250 26.127 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 1.00000 0.76190 1.00000 716 MATRIX SIZE 634 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4243827 -3.4243180 -3.4196247 -3.4195604 -3.4184276 -3.4173725 -2.4780136 -2.0548463 -2.0547958 -2.0545834 -2.0544892 -2.0544482 -2.0536323 -2.0533103 -2.0531303 -2.0523757 -2.0523317 -1.0861919 -1.0821536 -1.0809013 -0.3324874 -0.3040985 0.1563263 0.2138609 0.2596746 0.2615367 0.2721402 0.3133028 0.3215334 0.3929197 0.4266862 0.4418318 0.4444095 0.4990690 0.5329269 0.5472321 0.6442235 0.6764302 0.7002934 0.7755994 0.8070987 0.8116191 0.8328663 0.8553462 1.0386300 1.0689004 1.0921838 1.1141081 1.1276550 1.2693484 1.2964903 1.3466009 1.3543727 1.3665264 1.4605654 1.5824796 1.6319084 1.6557878 1.7695933 1.7994022 1.8550536 1.8577299 1.9004825 1.9304741 1.9901394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 634 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.2 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) : 0.1 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)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1158.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 276.249 Mflops Seclr4(Backtransform (CPU)) : 0.080 81.647 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.80952 1.00000 717 MATRIX SIZE 634 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4249547 -3.4242830 -3.4196480 -3.4189873 -3.4184903 -3.4173129 -2.4780669 -2.0548025 -2.0547682 -2.0545489 -2.0544832 -2.0544465 -2.0536024 -2.0533459 -2.0531306 -2.0523731 -2.0523514 -1.0850215 -1.0824373 -1.0810701 -0.3398179 -0.3070836 0.1591473 0.2211845 0.2590943 0.2657069 0.2756683 0.3147178 0.3180882 0.3996581 0.4287534 0.4486671 0.4524823 0.5092926 0.5217927 0.5386800 0.6422689 0.6815525 0.6997535 0.7806238 0.8127031 0.8166256 0.8351744 0.8835750 1.0086483 1.0301930 1.0591690 1.0825494 1.1110740 1.2796069 1.3102040 1.3357124 1.4152699 1.4232423 1.4793216 1.6002250 1.6176225 1.6320534 1.7657349 1.7761357 1.7946668 1.8270926 1.8299709 1.9278139 1.9874247 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 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)) : 0.600 436.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 416.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.680 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.85714 1.00000 718 MATRIX SIZE 640 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252711 -3.4242501 -3.4196764 -3.4186710 -3.4185237 -3.4172833 -2.4780950 -2.0548366 -2.0547826 -2.0545389 -2.0544855 -2.0544482 -2.0535994 -2.0533361 -2.0531672 -2.0523428 -2.0523404 -1.0839497 -1.0830338 -1.0811612 -0.3435679 -0.3087833 0.1604099 0.2251873 0.2585146 0.2620140 0.2879175 0.3108354 0.3189930 0.4074235 0.4261397 0.4524343 0.4543226 0.5156511 0.5185363 0.5285603 0.6354295 0.6874229 0.7025843 0.7660872 0.8211128 0.8267951 0.8670330 0.9159444 0.9655203 0.9829458 1.0343315 1.0802763 1.1044513 1.2768180 1.3161753 1.3282717 1.4709576 1.4801684 1.5124189 1.5789592 1.6222451 1.6268515 1.7078157 1.7584452 1.7721839 1.7825540 1.8130977 1.9148856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 620 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) : 0.1 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 2648.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1254.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 278.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 643.870 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 1.00000 1.00000 0.85714 719 MATRIX SIZE 620 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252010 -3.4252010 -3.4187129 -3.4187129 -3.4186291 -3.4171862 -2.4782137 -2.0547471 -2.0547471 -2.0544756 -2.0544756 -2.0543818 -2.0535839 -2.0532906 -2.0530723 -2.0522313 -2.0521819 -1.0825177 -1.0825177 -1.0815136 -0.3608426 -0.3109913 0.1512720 0.2377152 0.2529284 0.2529284 0.3008494 0.3337375 0.3337375 0.4045242 0.4615103 0.4629256 0.4849799 0.4849799 0.5103013 0.5444864 0.6482101 0.6883006 0.6883006 0.7496298 0.8406261 0.8825969 0.9127956 0.9128056 0.9128056 0.9407645 1.0012369 1.0012369 1.0242227 1.2306539 1.4740765 1.4740765 1.4869083 1.4909771 1.5560712 1.5633550 1.5649987 1.5649987 1.6680711 1.7088488 1.7244800 1.7244800 1.8838325 1.8838325 1.9379420 1.9499298 1.9531478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 629 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 622.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 298.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.349 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.95238 0.90476 720 MATRIX SIZE 629 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4251673 -3.4251642 -3.4187518 -3.4187487 -3.4186204 -3.4171942 -2.4782042 -2.0547620 -2.0547426 -2.0544845 -2.0544817 -2.0544389 -2.0535686 -2.0533396 -2.0531355 -2.0523393 -2.0522308 -1.0826967 -1.0825012 -1.0814904 -0.3576591 -0.3130942 0.1531606 0.2371058 0.2533160 0.2534568 0.3017159 0.3288457 0.3325777 0.4050065 0.4607830 0.4620411 0.4814007 0.4878944 0.5140622 0.5352689 0.6519815 0.6851412 0.6893780 0.7556129 0.8372849 0.8709843 0.8981100 0.9126345 0.9307695 0.9514558 0.9948177 1.0023904 1.0371845 1.2305612 1.4560043 1.4713875 1.4842610 1.5025718 1.5272625 1.5401262 1.5757987 1.6065914 1.6632063 1.7257986 1.7425822 1.7437340 1.8520937 1.8638850 1.9426126 1.9545283 1.9780735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 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) : 2.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1635.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1168.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 317.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 2.4, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.90476 0.95238 721 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4250654 -3.4250540 -3.4188658 -3.4188540 -3.4185950 -3.4172170 -2.4781761 -2.0547452 -2.0547374 -2.0544865 -2.0544802 -2.0544389 -2.0535580 -2.0533316 -2.0531340 -2.0523417 -2.0522286 -1.0832123 -1.0824505 -1.0814074 -0.3531494 -0.3130974 0.1553691 0.2343251 0.2543616 0.2554884 0.3042983 0.3158514 0.3296821 0.4058313 0.4498759 0.4594408 0.4736335 0.4976363 0.5220008 0.5264555 0.6601806 0.6753489 0.6913296 0.7710742 0.8293974 0.8523878 0.8638648 0.9052776 0.9555194 0.9788022 1.0025571 1.0182368 1.0609938 1.2395443 1.4263361 1.4410424 1.4476847 1.4761367 1.5063398 1.5664937 1.5869991 1.6502661 1.6656972 1.7621615 1.7636545 1.7730565 1.8193924 1.8494704 1.9572976 1.9692146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 613.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 481.009 Mflops Seclr4(Backtransform (CPU)) : 0.010 656.392 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.95238 0.95238 722 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252195 -3.4250415 -3.4188738 -3.4186996 -3.4186119 -3.4172017 -2.4781945 -2.0547397 -2.0547245 -2.0544848 -2.0544824 -2.0544353 -2.0535548 -2.0533449 -2.0531403 -2.0523246 -2.0522289 -1.0827010 -1.0826556 -1.0814645 -0.3551897 -0.3142599 0.1545141 0.2363089 0.2539176 0.2539390 0.3025412 0.3249857 0.3307381 0.4056657 0.4579843 0.4611935 0.4765310 0.4947635 0.5162580 0.5280906 0.6563655 0.6785268 0.6929445 0.7609109 0.8322103 0.8632019 0.8917523 0.9174085 0.9381386 0.9603127 0.9746501 1.0223678 1.0444177 1.2322065 1.4330974 1.4564087 1.4994402 1.5042662 1.5222881 1.5321740 1.5868980 1.6148697 1.6595324 1.7392690 1.7543855 1.7662392 1.8270677 1.8475166 1.9505704 1.9640898 1.9924591 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) : 0.2 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) : 0.5 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)) : 0.230 1129.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 293.440 Mflops Seclr4(Backtransform (CPU)) : 0.080 83.953 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.85714 1.00000 723 MATRIX SIZE 638 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4249004 -3.4248732 -3.4190541 -3.4190274 -3.4185540 -3.4172549 -2.4781323 -2.0547993 -2.0547750 -2.0545070 -2.0544816 -2.0544490 -2.0536038 -2.0533669 -2.0531660 -2.0523665 -2.0523650 -1.0840201 -1.0823709 -1.0812722 -0.3476266 -0.3109778 0.1572858 0.2291779 0.2560742 0.2593886 0.2975743 0.3085161 0.3252929 0.4042553 0.4385771 0.4551249 0.4644912 0.5100944 0.5176362 0.5308741 0.6618331 0.6705877 0.6940015 0.7918853 0.8205786 0.8245777 0.8360691 0.8917554 0.9812179 1.0161230 1.0238200 1.0449583 1.0808120 1.2559569 1.3851669 1.4057105 1.4139186 1.4281180 1.4956173 1.5961875 1.5966638 1.6345705 1.7286578 1.7779766 1.7797852 1.8062780 1.8292549 1.8496232 1.9691584 1.9996063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 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) : 0.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2044.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1115.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 205.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.298 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.90476 1.00000 724 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4252013 -3.4248500 -3.4190682 -3.4187226 -3.4185870 -3.4172241 -2.4781665 -2.0547504 -2.0547345 -2.0544921 -2.0544748 -2.0544255 -2.0535658 -2.0533340 -2.0531153 -2.0523184 -2.0522724 -1.0831962 -1.0826220 -1.0813792 -0.3516123 -0.3131231 0.1562678 0.2333517 0.2550308 0.2560632 0.3050028 0.3129286 0.3276501 0.4067354 0.4465963 0.4586601 0.4692797 0.5039409 0.5221516 0.5224376 0.6657882 0.6659883 0.6960850 0.7742306 0.8209827 0.8466412 0.8707842 0.9129285 0.9580220 0.9754959 0.9846172 1.0424844 1.0662538 1.2436547 1.4019619 1.4051499 1.4831635 1.4863420 1.5092126 1.5586262 1.5970972 1.6392445 1.6693457 1.7659665 1.7701624 1.7884783 1.7985661 1.8488900 1.9731373 1.9763090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 628 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4127.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1303.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 302.964 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.593 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 1.00000 1.00000 0.95238 725 MATRIX SIZE 628 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4252022 -3.4252022 -3.4187131 -3.4187131 -3.4186289 -3.4171875 -2.4782137 -2.0547700 -2.0547700 -2.0544980 -2.0544980 -2.0543856 -2.0535393 -2.0532930 -2.0530838 -2.0522430 -2.0521937 -1.0825183 -1.0825183 -1.0815249 -0.3572591 -0.3154762 0.1534143 0.2381000 0.2530131 0.2530131 0.3008571 0.3333886 0.3333886 0.4040128 0.4629274 0.4709096 0.4851354 0.4851354 0.5102806 0.5294785 0.6496815 0.6893070 0.6893070 0.7501584 0.8405221 0.8861502 0.9126944 0.9166635 0.9166635 0.9440946 0.9926511 0.9926511 1.0183049 1.2243751 1.4875809 1.4995125 1.4995125 1.5129329 1.5397913 1.5397913 1.5558811 1.5619805 1.6624972 1.7070214 1.7538956 1.7538956 1.8487080 1.8487080 1.9322263 1.9469814 1.9640492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 626 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1443.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 261.669 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.00000 0.95238 1.00000 726 MATRIX SIZE 626 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4251670 -3.4251644 -3.4187517 -3.4187486 -3.4186202 -3.4171942 -2.4782041 -2.0547486 -2.0547297 -2.0544783 -2.0544778 -2.0544401 -2.0535583 -2.0533410 -2.0531324 -2.0523345 -2.0522281 -1.0826964 -1.0825015 -1.0814955 -0.3557140 -0.3154875 0.1542117 0.2372812 0.2533678 0.2535680 0.3017189 0.3286340 0.3323942 0.4047706 0.4620430 0.4639595 0.4814708 0.4910568 0.5140708 0.5262230 0.6532853 0.6851230 0.6899823 0.7558137 0.8371302 0.8734984 0.8966581 0.9142211 0.9324781 0.9533420 0.9912876 0.9985064 1.0343622 1.2272780 1.4630329 1.4874102 1.4880508 1.5109684 1.5164141 1.5321821 1.5734864 1.6046586 1.6583595 1.7245639 1.7615955 1.7653506 1.8290723 1.8422113 1.9412300 1.9516846 1.9837311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 726 ===> TOTAL CPU TIME: 3.4 (INIT = 0.1 + K-POINTS = 3.3) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.3 + K-POINTS = 0.4) Maximum WALL clock time: 340.962854862213 Maximum CPU time: 2286.65000000000