MgFeGe 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.13622 0.00000 0.00000 0.00000 0.13622 0.00000 0.00000 0.00000 0.08237 7.34125 0.00000 0.00000 0.00000 7.34125 0.00000 0.00000 0.00000 12.14089 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.440306E+00 0.155119E+00 0.131938E+00 0.328820E+00 0.266510E-01 3 3 3 1 0.536693E+00 0.696261E-01 -0.972128E-01 -0.320519E+00 0.164495E-01 2 2 2 2 0.152074E+00 -0.123379E+00 -0.664935E+00 -0.547324E+00 0.100890E+01 0 0 0 3 0.716895E+00 0.695135E+00 -0.607779E-01 -0.289436E+00 0.502546E-02 0 0 0 4 0.822648E+00 0.118927E+01 -0.413533E-01 -0.260650E+00 0.185126E-02 0 0 0 5 0.908243E+00 0.171575E+01 -0.314692E-01 -0.241380E+00 0.915952E-03 0 0 0 6 0.983708E+00 0.228148E+01 -0.252275E-01 -0.226479E+00 0.518203E-03 0 0 0 7 0.105251E+01 0.288644E+01 -0.208943E-01 -0.214287E+00 0.318650E-03 0 0 0 8 0.111637E+01 0.352932E+01 -0.177106E-01 -0.203988E+00 0.207850E-03 0 0 0 9 0.117635E+01 0.420854E+01 -0.152783E-01 -0.195105E+00 0.141793E-03 0 0 0 10 0.123314E+01 0.492257E+01 -0.133649E-01 -0.187321E+00 0.100238E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.381526E-01 0.594057E-01 0.549448E-01 -0.431493E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87813 2.93053 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81612 4.50566 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07064 0.00000 0.99363 LO COEFFICIENT: l,A,B,C 2 0.97461 0.22290 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)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.357205E+00 0.464402E+00 0.182677E+00 0.351588E+00 0.377112E-01 3 3 3 1 0.538227E+00 -0.140731E+00 -0.127797E+00 -0.357556E+00 0.179096E-01 2 2 2 2 0.867994E-01 -0.101534E+00 -0.105166E+01 -0.119479E+01 0.154134E+01 0 0 0 3 0.841206E+00 0.868015E+00 -0.606016E-01 -0.312677E+00 0.356081E-02 0 0 0 4 0.975567E+00 0.155217E+01 -0.401576E-01 -0.279579E+00 0.123323E-02 0 0 0 5 0.108152E+01 0.227342E+01 -0.302299E-01 -0.258095E+00 0.594802E-03 0 0 0 6 0.117390E+01 0.304496E+01 -0.240887E-01 -0.241717E+00 0.331688E-03 0 0 0 7 0.125759E+01 0.386795E+01 -0.198764E-01 -0.228432E+00 0.202096E-03 0 0 0 8 0.133498E+01 0.474119E+01 -0.168055E-01 -0.217277E+00 0.131006E-03 0 0 0 9 0.140747E+01 0.566284E+01 -0.144719E-01 -0.207694E+00 0.889783E-04 0 0 0 10 0.147597E+01 0.663104E+01 -0.126433E-01 -0.199322E+00 0.626994E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 2 -0.671323E+00 -0.448441E+00 0.315684E+00 0.117093E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93487 1.82803 0.00000 LO COEFFICIENT: l,A,B,C 1 0.87116 3.66894 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99479 0.08211 0.00000 LO COEFFICIENT: l,A,B,C 2 0.95418 0.00000 0.12337 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)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.425480E+00 -0.126544E+00 -0.143379E+00 -0.333407E+00 0.351070E-01 2 2 2 1 -0.510389E+00 -0.664783E-01 0.109932E+00 0.327815E+00 0.239610E-01 1 1 1 2 0.589219E+00 0.299948E+00 -0.948416E-01 -0.319829E+00 0.157370E-01 0 0 0 3 0.718445E+00 0.731543E+00 -0.557749E-01 -0.279494E+00 0.410240E-02 0 0 0 4 0.812404E+00 0.118925E+01 -0.400775E-01 -0.255610E+00 0.176613E-02 0 0 0 5 0.892629E+00 0.168736E+01 -0.310242E-01 -0.237883E+00 0.917272E-03 0 0 0 6 0.964609E+00 0.222624E+01 -0.250672E-01 -0.223711E+00 0.530699E-03 0 0 0 7 0.103077E+01 0.280425E+01 -0.208511E-01 -0.211933E+00 0.330371E-03 0 0 0 8 0.109246E+01 0.341950E+01 -0.177200E-01 -0.201901E+00 0.217108E-03 0 0 0 9 0.115055E+01 0.407016E+01 -0.153121E-01 -0.193204E+00 0.148827E-03 0 0 0 10 0.120565E+01 0.475459E+01 -0.134100E-01 -0.185558E+00 0.105557E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.154913E-01 0.305340E-01 0.127687E-01 -0.134098E-01 0 1 0 1 0.323486E-01 -0.456382E-01 0.536820E-01 -0.511484E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.87399 2.59356 0.00000 LO COEFFICIENT: l,A,B,C 0 0.03637 0.00000 0.99887 LO COEFFICIENT: l,A,B,C 1 0.81205 3.77015 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06304 0.00000 0.99463 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 66 CPTIME ATPAR = 0.2 R-MT= 2.4600000 2.1800000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0953023 0.0663235 0.1000272 ONE/UNIT CELL VOLUME= 0.152830335E-02 LATTICE CONSTANTS ARE: 7.34125 7.34125 12.14089 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.06247 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.02170 2. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.02170 K= -1 0 0 IND= 4 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00762 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00762 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00762 4. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00762 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.00762 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.00762 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.00762 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.00762 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01967 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01967 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01043 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01043 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.01043 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.01043 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00462 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00462 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= -0.00462 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00462 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00462 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= -0.00462 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00462 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00462 K= -1 0 -2 IND= 8 1. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.00405 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.00405 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.00405 4. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.00405 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.00405 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.00405 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.00405 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.00405 K= 0 0 -3 IND= 2 Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 646.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 615 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -5.0991906 -5.0991559 -3.4997227 -3.4997227 -3.4936243 -3.4936243 -3.4920718 -3.4907357 -2.6569565 -2.6569565 -2.6567374 -2.6567374 -2.6544396 -2.6541463 -1.2935242 -1.2933398 -1.2928458 -1.2925739 -1.2923220 -1.2923220 -1.2919771 -1.2919771 -1.2914050 -1.2913486 -0.3411751 -0.1913419 0.0510886 0.1606362 0.2197799 0.2197799 0.2367414 0.3188413 0.3269256 0.3269256 0.3349334 0.3939212 0.4073283 0.4073283 0.4360138 0.5386668 0.6562553 0.6798230 0.6798230 0.7232560 0.7357751 0.8017349 0.8206410 0.8206410 0.9997952 1.0036407 1.0964319 1.1740856 1.1740856 1.2265462 1.2309154 1.3162484 1.3192223 1.3192223 1.5213251 1.5213251 1.5232857 1.5232857 1.5713141 1.6142811 1.6515112 1.6515112 1.6726964 1.7212786 1.7273354 1.8539532 1.9641143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1863.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.998 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.06667 2 MATRIX SIZE 607 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.0991906 -5.0991558 -3.4997220 -3.4997220 -3.4936229 -3.4936229 -3.4920717 -3.4907342 -2.6569561 -2.6569561 -2.6567374 -2.6567374 -2.6544383 -2.6541462 -1.2935516 -1.2933292 -1.2928243 -1.2925364 -1.2922660 -1.2922660 -1.2919544 -1.2919544 -1.2913742 -1.2913100 -0.3403007 -0.1939075 0.0540774 0.1608535 0.2195346 0.2195346 0.2367587 0.3194088 0.3273086 0.3273086 0.3350804 0.3939225 0.4080690 0.4080690 0.4360103 0.5315286 0.6622242 0.6736264 0.6736264 0.7218643 0.7350454 0.8018429 0.8289773 0.8289773 0.9673964 1.0410815 1.1005990 1.1746360 1.1746360 1.2256332 1.2258192 1.3115825 1.3115825 1.3171743 1.5016144 1.5016144 1.5325016 1.5325016 1.5726022 1.6205486 1.6576655 1.6742995 1.6742995 1.7212370 1.7226372 1.8606197 1.9815706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 657.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.13333 3 MATRIX SIZE 610 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.0991906 -5.0991557 -3.4997222 -3.4997222 -3.4936229 -3.4936229 -3.4920703 -3.4907366 -2.6569559 -2.6569559 -2.6567378 -2.6567378 -2.6544366 -2.6541484 -1.2935514 -1.2933333 -1.2928187 -1.2925395 -1.2922706 -1.2922706 -1.2919696 -1.2919696 -1.2913749 -1.2913446 -0.3377125 -0.2010685 0.0623665 0.1615095 0.2188131 0.2188131 0.2367616 0.3211885 0.3283479 0.3283479 0.3354552 0.3939228 0.4102538 0.4102538 0.4360112 0.5136957 0.6584546 0.6584546 0.6761964 0.7180158 0.7328674 0.8021175 0.8505952 0.8505952 0.9409633 1.0812523 1.1127328 1.1757824 1.1757824 1.2129018 1.2238269 1.2919892 1.2919892 1.3197060 1.4636879 1.4636879 1.5555030 1.5555030 1.5756856 1.6206193 1.6370231 1.7080537 1.7229676 1.7229676 1.7266157 1.8752698 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2360.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 655.636 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.183 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.20000 4 MATRIX SIZE 618 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.0991907 -5.0991557 -3.4997242 -3.4997242 -3.4936231 -3.4936231 -3.4920703 -3.4907395 -2.6569557 -2.6569557 -2.6567387 -2.6567387 -2.6544344 -2.6541516 -1.2935501 -1.2933562 -1.2928230 -1.2926061 -1.2922889 -1.2922889 -1.2920354 -1.2920354 -1.2913733 -1.2913544 -0.3335257 -0.2115068 0.0742139 0.1625901 0.2177635 0.2177635 0.2367652 0.3243659 0.3298087 0.3298087 0.3360575 0.3939230 0.4137389 0.4137389 0.4359813 0.4906458 0.6398141 0.6398141 0.6916574 0.7126044 0.7294834 0.8024600 0.8801439 0.8801439 0.9246915 1.1114131 1.1318171 1.1754467 1.1754467 1.2050287 1.2210697 1.2674669 1.2674669 1.3232518 1.4239265 1.4239265 1.5737500 1.5797566 1.5877366 1.5877366 1.6507217 1.7035543 1.7329539 1.7799192 1.7799192 1.8851798 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2044.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 934.531 Mflops Seclr4(Backtransform (CPU)) : 0.030 238.391 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.26667 5 MATRIX SIZE 626 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.0991907 -5.0991558 -3.4997244 -3.4997244 -3.4936236 -3.4936236 -3.4920711 -3.4907398 -2.6569557 -2.6569557 -2.6567391 -2.6567391 -2.6544322 -2.6541546 -1.2935510 -1.2933611 -1.2928283 -1.2926368 -1.2922893 -1.2922893 -1.2920930 -1.2920930 -1.2913731 -1.2913654 -0.3279817 -0.2236437 0.0873796 0.1640641 0.2166193 0.2166193 0.2367617 0.3292841 0.3313776 0.3313776 0.3367580 0.3939223 0.4181891 0.4181891 0.4359786 0.4657924 0.6213400 0.6213400 0.7033598 0.7066997 0.7263653 0.8027847 0.9143050 0.9143050 0.9200547 1.1112231 1.1562913 1.1678881 1.1678881 1.2181211 1.2237924 1.2471997 1.2471997 1.3270930 1.3873540 1.3873540 1.5246105 1.5842383 1.6256982 1.6256982 1.6415971 1.7275370 1.7411202 1.8372368 1.8372368 1.8697480 1.9686467 1.9887875 1.9887875 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) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 654.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 357.868 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.33333 6 MATRIX SIZE 622 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.0991907 -5.0991558 -3.4997245 -3.4997245 -3.4936227 -3.4936227 -3.4920700 -3.4907400 -2.6569553 -2.6569553 -2.6567392 -2.6567392 -2.6544294 -2.6541569 -1.2935497 -1.2933568 -1.2928233 -1.2926308 -1.2922505 -1.2922505 -1.2920809 -1.2920809 -1.2913603 -1.2913324 -0.3215608 -0.2358886 0.0995587 0.1658243 0.2155629 0.2155629 0.2367725 0.3328000 0.3328000 0.3362603 0.3374358 0.3939240 0.4230036 0.4230036 0.4359767 0.4413079 0.6052361 0.6052361 0.7013182 0.7068973 0.7270158 0.8030435 0.9264830 0.9512811 0.9512811 1.0886275 1.1461181 1.1461181 1.1838857 1.2154917 1.2400415 1.2400415 1.2614468 1.3305886 1.3557930 1.3557930 1.4777967 1.5873421 1.6233945 1.6674675 1.6674675 1.7500969 1.7656733 1.8314446 1.8755674 1.8755674 1.9559484 1.9588824 1.9588824 1.9892185 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 654.808 Mflops Seclr4(Backtransform (CPU)) : 0.010 715.735 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.40000 7 MATRIX SIZE 622 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.0991907 -5.0991558 -3.4997246 -3.4997246 -3.4936227 -3.4936227 -3.4920702 -3.4907402 -2.6569551 -2.6569551 -2.6567395 -2.6567395 -2.6544273 -2.6541594 -1.2935523 -1.2933544 -1.2928183 -1.2926411 -1.2922419 -1.2922419 -1.2921000 -1.2921000 -1.2913589 -1.2913354 -0.3152480 -0.2464784 0.1087515 0.1675659 0.2147605 0.2147605 0.2367755 0.3338364 0.3338364 0.3379704 0.3450764 0.3939254 0.4194187 0.4272247 0.4272247 0.4359754 0.5932052 0.5932052 0.6972705 0.7046941 0.7302761 0.8032183 0.9405054 0.9897374 0.9897374 1.0616330 1.1132395 1.1132395 1.2107122 1.2135407 1.2435999 1.2435999 1.2984778 1.3306657 1.3306657 1.3332036 1.4379692 1.5828673 1.6118701 1.7118820 1.7118820 1.7582141 1.7885681 1.8147351 1.8536313 1.8536313 1.9373717 1.9690996 1.9862657 1.9862657 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) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2230.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 667.522 Mflops Seclr4(Backtransform (CPU)) : 0.020 352.688 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.46667 8 MATRIX SIZE 626 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.0991907 -5.0991558 -3.4997247 -3.4997247 -3.4936238 -3.4936238 -3.4920703 -3.4907402 -2.6569550 -2.6569550 -2.6567401 -2.6567401 -2.6544261 -2.6541609 -1.2935699 -1.2934020 -1.2928153 -1.2926467 -1.2922405 -1.2922405 -1.2921178 -1.2921178 -1.2913601 -1.2913515 -0.3109429 -0.2530343 0.1136268 0.1687084 0.2143294 0.2143294 0.2367773 0.3343781 0.3343781 0.3382650 0.3531475 0.3939055 0.4043310 0.4297446 0.4297446 0.4359748 0.5867120 0.5867120 0.6951081 0.7025275 0.7323299 0.8033048 0.9542912 1.0266359 1.0266359 1.0412748 1.0779217 1.0779217 1.2125080 1.2292097 1.2494349 1.2494349 1.3151728 1.3151728 1.3221008 1.3345981 1.4129380 1.5728406 1.6107368 1.7571831 1.7571831 1.7632114 1.7710543 1.8095128 1.8095128 1.8501526 1.9101669 1.9578981 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04000 0.00000 9 MATRIX SIZE 619 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991904 -5.0991559 -3.4997005 -3.4996981 -3.4936481 -3.4936462 -3.4920664 -3.4907408 -2.6569578 -2.6569554 -2.6567406 -2.6567383 -2.6544381 -2.6541471 -1.2935499 -1.2933351 -1.2928294 -1.2925570 -1.2923234 -1.2923196 -1.2919827 -1.2919770 -1.2914129 -1.2913409 -0.3401377 -0.1908753 0.0522329 0.1609285 0.2184440 0.2200431 0.2373257 0.3190985 0.3196378 0.3263398 0.3388359 0.3933939 0.4019208 0.4045912 0.4390896 0.5415542 0.6371657 0.6798430 0.6907931 0.7261269 0.7388083 0.8135594 0.8155349 0.8223091 1.0004604 1.0090394 1.1038398 1.1489738 1.1672180 1.2301702 1.2516814 1.2748373 1.3108575 1.3597452 1.5117196 1.5149445 1.5208541 1.5261499 1.5804334 1.6181548 1.6232199 1.6498745 1.7066415 1.7363786 1.7364320 1.8624179 1.9679682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.06667 10 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991904 -5.0991559 -3.4996999 -3.4996970 -3.4936480 -3.4936461 -3.4920663 -3.4907398 -2.6569576 -2.6569551 -2.6567405 -2.6567380 -2.6544370 -2.6541471 -1.2935435 -1.2933245 -1.2928261 -1.2925493 -1.2922982 -1.2922737 -1.2919758 -1.2919617 -1.2913668 -1.2913307 -0.3392645 -0.1934211 0.0551774 0.1611669 0.2181693 0.2198003 0.2373245 0.3190123 0.3207307 0.3267132 0.3389887 0.3933945 0.4025974 0.4052125 0.4392196 0.5338415 0.6402749 0.6737418 0.6875614 0.7260187 0.7383355 0.8110587 0.8248884 0.8305220 0.9715827 1.0433670 1.1079104 1.1498307 1.1679703 1.2231244 1.2451912 1.2788188 1.3065457 1.3539626 1.4920171 1.5051353 1.5255017 1.5279870 1.5800409 1.6270677 1.6332500 1.6723702 1.7028717 1.7308213 1.7384957 1.8690933 1.9857902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 617.268 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.871 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.13333 11 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991904 -5.0991558 -3.4997009 -3.4996982 -3.4936480 -3.4936461 -3.4920650 -3.4907429 -2.6569573 -2.6569550 -2.6567408 -2.6567387 -2.6544352 -2.6541494 -1.2935520 -1.2933328 -1.2928203 -1.2925965 -1.2922880 -1.2922785 -1.2920089 -1.2919949 -1.2913655 -1.2913518 -0.3366799 -0.2005319 0.0633427 0.1618631 0.2173858 0.2190836 0.2373203 0.3196673 0.3230465 0.3277380 0.3394073 0.3933943 0.4045936 0.4070108 0.4396081 0.5151837 0.6396605 0.6587426 0.6874226 0.7241960 0.7368532 0.8099918 0.8435054 0.8518762 0.9477673 1.0824148 1.1196140 1.1522152 1.1699226 1.2065372 1.2311918 1.2841107 1.2939165 1.3408755 1.4543220 1.4694177 1.5453909 1.5467243 1.5834348 1.6207943 1.6459905 1.7107645 1.7174607 1.7322509 1.7470010 1.8837867 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 588.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 683.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04000 0.20000 12 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991905 -5.0991558 -3.4997003 -3.4996983 -3.4936482 -3.4936463 -3.4920654 -3.4907433 -2.6569570 -2.6569547 -2.6567412 -2.6567390 -2.6544330 -2.6541521 -1.2935357 -1.2933357 -1.2928154 -1.2926162 -1.2922837 -1.2922700 -1.2920470 -1.2920223 -1.2913692 -1.2913512 -0.3324988 -0.2109062 0.0750074 0.1630021 0.2162884 0.2180694 0.2373117 0.3210877 0.3264234 0.3291769 0.3401296 0.3933935 0.4077789 0.4097832 0.4403535 0.4917695 0.6270837 0.6402571 0.6974016 0.7202008 0.7345091 0.8094407 0.8660481 0.8811298 0.9371376 1.1100067 1.1374250 1.1552720 1.1714570 1.1957185 1.2132358 1.2762734 1.2834826 1.3296078 1.4148436 1.4330950 1.5671033 1.5765341 1.5839785 1.5904419 1.6599430 1.7098046 1.7446935 1.7787555 1.7845086 1.8936257 1.9981096 1.9982047 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 580.565 Mflops Seclr4(Backtransform (CPU)) : 0.010 703.795 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04000 0.26667 13 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991905 -5.0991558 -3.4997008 -3.4996995 -3.4936480 -3.4936462 -3.4920651 -3.4907448 -2.6569568 -2.6569547 -2.6567417 -2.6567397 -2.6544306 -2.6541551 -1.2935380 -1.2933429 -1.2928086 -1.2926397 -1.2922852 -1.2922656 -1.2920846 -1.2920746 -1.2913713 -1.2913238 -0.3269623 -0.2229803 0.0879556 0.1645253 0.2150969 0.2169322 0.2373078 0.3229687 0.3307318 0.3309276 0.3412601 0.3933931 0.4118112 0.4131072 0.4415155 0.4670359 0.6100777 0.6218596 0.7075670 0.7159216 0.7322653 0.8090768 0.8867463 0.9149647 0.9443713 1.1042584 1.1551656 1.1594405 1.1673487 1.1946032 1.2127278 1.2632153 1.2737849 1.3265347 1.3791285 1.4019723 1.5310073 1.5888287 1.6109468 1.6138781 1.6493192 1.7361167 1.7568896 1.8304415 1.8393757 1.8786888 1.9574901 1.9578638 1.9993294 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2015.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 586.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 708.335 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04000 0.33333 14 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991905 -5.0991558 -3.4997017 -3.4996997 -3.4936478 -3.4936453 -3.4920652 -3.4907451 -2.6569565 -2.6569542 -2.6567424 -2.6567399 -2.6544280 -2.6541578 -1.2935468 -1.2933600 -1.2928003 -1.2926284 -1.2922574 -1.2922503 -1.2921082 -1.2920936 -1.2913589 -1.2913250 -0.3205496 -0.2351728 0.0999186 0.1662978 0.2140442 0.2158899 0.2373125 0.3248513 0.3321354 0.3359241 0.3437512 0.3933884 0.4157769 0.4163591 0.4431257 0.4433178 0.5940504 0.6057848 0.7071676 0.7164273 0.7325290 0.8088100 0.9055413 0.9515550 0.9671538 1.0782815 1.1397450 1.1498606 1.1839485 1.1870742 1.2354268 1.2600406 1.2726509 1.3284431 1.3502980 1.3780279 1.4849531 1.5922484 1.6295049 1.6476194 1.6533321 1.7685426 1.7742590 1.8353315 1.8665033 1.8719669 1.9411837 1.9449569 1.9788878 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2187.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 594.177 Mflops Seclr4(Backtransform (CPU)) : 0.020 357.868 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04000 0.40000 15 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991905 -5.0991558 -3.4997017 -3.4996997 -3.4936481 -3.4936460 -3.4920648 -3.4907453 -2.6569563 -2.6569541 -2.6567425 -2.6567402 -2.6544258 -2.6541601 -1.2935452 -1.2933485 -1.2928196 -1.2926437 -1.2922438 -1.2922402 -1.2921076 -1.2920990 -1.2913549 -1.2913292 -0.3142437 -0.2457250 0.1089433 0.1680057 0.2132922 0.2150978 0.2373020 0.3263241 0.3331677 0.3388276 0.3500798 0.3933936 0.4147411 0.4188666 0.4266731 0.4448989 0.5817182 0.5937470 0.7032071 0.7159053 0.7351918 0.8086174 0.9265840 0.9895382 0.9934702 1.0530918 1.1091491 1.1214137 1.1910170 1.2034289 1.2472343 1.2520479 1.2929617 1.3310746 1.3362770 1.3619248 1.4448355 1.5853779 1.6191979 1.6838629 1.6959937 1.7783392 1.7903578 1.8226424 1.8444170 1.8500654 1.9546526 1.9722045 1.9824421 1.9997745 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2699.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2208.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 623.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.438 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04000 0.46667 16 MATRIX SIZE 624 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991905 -5.0991558 -3.4997017 -3.4996998 -3.4936481 -3.4936470 -3.4920649 -3.4907453 -2.6569562 -2.6569540 -2.6567427 -2.6567408 -2.6544246 -2.6541615 -1.2935539 -1.2933735 -1.2928167 -1.2926494 -1.2922389 -1.2922378 -1.2921185 -1.2921166 -1.2913546 -1.2913388 -0.3099422 -0.2522619 0.1137311 0.1691023 0.2129124 0.2146720 0.2373010 0.3271118 0.3337049 0.3397059 0.3576927 0.3933832 0.4031417 0.4201931 0.4255389 0.4461326 0.5749734 0.5872372 0.7008112 0.7147727 0.7370259 0.8085129 0.9467867 0.9990854 1.0259982 1.0562613 1.0750273 1.0879296 1.1961659 1.2146767 1.2386808 1.2679331 1.2914104 1.3327351 1.3442916 1.3538152 1.4190452 1.5734904 1.6185650 1.7123271 1.7400543 1.7747012 1.7819570 1.7917332 1.8252271 1.8667119 1.9276105 1.9716213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.00000 17 MATRIX SIZE 615 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991898 -5.0991561 -3.4996325 -3.4996242 -3.4937221 -3.4937148 -3.4920503 -3.4907560 -2.6569614 -2.6569525 -2.6567490 -2.6567404 -2.6544330 -2.6541491 -1.2935295 -1.2933099 -1.2928038 -1.2926017 -1.2923077 -1.2923023 -1.2920123 -1.2919805 -1.2913503 -1.2913146 -0.3370358 -0.1895128 0.0556563 0.1616955 0.2144682 0.2208355 0.2390246 0.3049738 0.3198534 0.3245873 0.3430479 0.3898652 0.3918137 0.3983234 0.4463967 0.5465395 0.6058653 0.6798513 0.7028637 0.7238453 0.7577094 0.8053185 0.8272802 0.8434983 1.0025815 1.0205462 1.1096952 1.1266661 1.1501862 1.2253040 1.2325785 1.2887606 1.2890962 1.3984488 1.4881857 1.4969360 1.5157139 1.5415096 1.5802429 1.6032371 1.6436485 1.6489539 1.7515318 1.7597713 1.7726132 1.8860481 1.9796622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.06667 18 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991898 -5.0991561 -3.4996319 -3.4996233 -3.4937222 -3.4937148 -3.4920502 -3.4907553 -2.6569614 -2.6569524 -2.6567491 -2.6567402 -2.6544325 -2.6541494 -1.2935202 -1.2933055 -1.2928025 -1.2926045 -1.2923020 -1.2922756 -1.2920139 -1.2919899 -1.2913596 -1.2913095 -0.3361664 -0.1919998 0.0584623 0.1619857 0.2141172 0.2206020 0.2390151 0.3055490 0.3204294 0.3249453 0.3432467 0.3903896 0.3918196 0.3987603 0.4467313 0.5368090 0.6105813 0.6740286 0.6993675 0.7256120 0.7581330 0.8082783 0.8351226 0.8444397 0.9804213 1.0486768 1.1108304 1.1293178 1.1523455 1.2135095 1.2249258 1.2929442 1.2953744 1.3897518 1.4680849 1.4992260 1.5202904 1.5293079 1.5830435 1.6145190 1.6510954 1.6717474 1.7425172 1.7547763 1.7752676 1.8921276 1.9986329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 614.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.08000 0.13333 19 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991898 -5.0991561 -3.4996327 -3.4996237 -3.4937225 -3.4937148 -3.4920491 -3.4907575 -2.6569612 -2.6569521 -2.6567498 -2.6567405 -2.6544308 -2.6541517 -1.2935337 -1.2933159 -1.2927975 -1.2926172 -1.2923201 -1.2922733 -1.2920370 -1.2919990 -1.2913369 -1.2913266 -0.3335926 -0.1989582 0.0662383 0.1628248 0.2131531 0.2199266 0.2389897 0.3070911 0.3222168 0.3259282 0.3438582 0.3916985 0.3920753 0.4000112 0.4477402 0.5158959 0.6133354 0.6595640 0.6985855 0.7263446 0.7586173 0.8145438 0.8480142 0.8556669 0.9611855 1.0845085 1.1141892 1.1348767 1.1594379 1.1911466 1.2075694 1.2958241 1.3083394 1.3677495 1.4311082 1.4825165 1.5278476 1.5334419 1.5928586 1.6224163 1.6658817 1.7178415 1.7283809 1.7550230 1.7840836 1.9055900 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.674 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.20000 20 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991899 -5.0991561 -3.4996326 -3.4996242 -3.4937223 -3.4937149 -3.4920493 -3.4907586 -2.6569608 -2.6569519 -2.6567499 -2.6567411 -2.6544287 -2.6541544 -1.2935392 -1.2933113 -1.2927932 -1.2926387 -1.2922889 -1.2922658 -1.2920636 -1.2920258 -1.2913511 -1.2913405 -0.3294292 -0.2091380 0.0773244 0.1641468 0.2118596 0.2189577 0.2389562 0.3091875 0.3252331 0.3273133 0.3450538 0.3917920 0.3945426 0.4018887 0.4494700 0.4917652 0.6046457 0.6415123 0.7074837 0.7243051 0.7584079 0.8198613 0.8541976 0.8839749 0.9559758 1.1039490 1.1195320 1.1405094 1.1664778 1.1861693 1.1873628 1.2913455 1.3194532 1.3409243 1.3925526 1.4560922 1.5433571 1.5559300 1.5943038 1.6093181 1.6791692 1.7205784 1.7620402 1.7868028 1.8057642 1.9130644 1.9569022 1.9821220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 939.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.402 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08000 0.26667 21 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991899 -5.0991561 -3.4996327 -3.4996242 -3.4937222 -3.4937142 -3.4920483 -3.4907589 -2.6569604 -2.6569516 -2.6567503 -2.6567414 -2.6544259 -2.6541570 -1.2935333 -1.2933163 -1.2927844 -1.2926422 -1.2922580 -1.2922524 -1.2920693 -1.2920426 -1.2913511 -1.2913071 -0.3239155 -0.2210196 0.0895899 0.1658146 0.2105762 0.2178783 0.2389293 0.3114029 0.3288212 0.3292224 0.3472819 0.3917965 0.3978653 0.4040840 0.4519051 0.4673362 0.5890346 0.6233813 0.7153999 0.7254149 0.7575825 0.8236000 0.8620737 0.9167415 0.9661966 1.0844918 1.1255740 1.1512427 1.1635257 1.1743381 1.2116768 1.2861314 1.2994477 1.3411028 1.3594427 1.4338892 1.5421676 1.5833051 1.5856554 1.6123863 1.6678842 1.7442843 1.7841179 1.8310240 1.8495138 1.8937871 1.9214151 1.9362588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 685.240 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.33333 22 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991899 -5.0991561 -3.4996331 -3.4996251 -3.4937222 -3.4937142 -3.4920483 -3.4907598 -2.6569601 -2.6569514 -2.6567507 -2.6567418 -2.6544234 -2.6541598 -1.2935277 -1.2933266 -1.2927760 -1.2926590 -1.2922553 -1.2922238 -1.2921024 -1.2920761 -1.2913543 -1.2912877 -0.3175285 -0.2330507 0.1008849 0.1675844 0.2096110 0.2168713 0.2389050 0.3134176 0.3301730 0.3332093 0.3515367 0.3917976 0.4013332 0.4061885 0.4442369 0.4548209 0.5727049 0.6074044 0.7118143 0.7352433 0.7562660 0.8257357 0.8755011 0.9520330 0.9852531 1.0538338 1.1218064 1.1501644 1.1524397 1.1816470 1.2389755 1.2671749 1.2897532 1.3410416 1.3529539 1.4163380 1.5029093 1.6028881 1.6128456 1.6254115 1.6489970 1.7772160 1.7889173 1.8513804 1.8552337 1.8726040 1.9287368 1.9314704 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 588.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.40000 23 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991899 -5.0991561 -3.4996325 -3.4996255 -3.4937223 -3.4937143 -3.4920494 -3.4907604 -2.6569600 -2.6569512 -2.6567510 -2.6567421 -2.6544217 -2.6541623 -1.2935156 -1.2933200 -1.2927682 -1.2926715 -1.2922392 -1.2922364 -1.2921357 -1.2921130 -1.2913537 -1.2913033 -0.3112448 -0.2434879 0.1093983 0.1690996 0.2091058 0.2161061 0.2388872 0.3149732 0.3311669 0.3359506 0.3587606 0.3917979 0.4031120 0.4078161 0.4249854 0.4576430 0.5595384 0.5953541 0.7075159 0.7425940 0.7544964 0.8261699 0.8975452 0.9883804 0.9897063 1.0415910 1.0965648 1.1369479 1.1572158 1.1874144 1.2383834 1.2573330 1.2942706 1.3508746 1.3642250 1.4023866 1.4631753 1.5917934 1.6396987 1.6421797 1.6639036 1.7758983 1.7842451 1.8120279 1.8645317 1.8711895 1.9674901 1.9767906 1.9953947 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) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.46667 24 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991899 -5.0991561 -3.4996322 -3.4996255 -3.4937218 -3.4937145 -3.4920488 -3.4907605 -2.6569598 -2.6569511 -2.6567509 -2.6567425 -2.6544204 -2.6541635 -1.2935244 -1.2933170 -1.2927502 -1.2926698 -1.2922344 -1.2922245 -1.2921324 -1.2921147 -1.2913426 -1.2913013 -0.3069548 -0.2499658 0.1139253 0.1699828 0.2089552 0.2156959 0.2388826 0.3158366 0.3316970 0.3371807 0.3669200 0.3917880 0.3990810 0.4086983 0.4159879 0.4594477 0.5521752 0.5887997 0.7050067 0.7467417 0.7526295 0.8259951 0.9251014 0.9640301 1.0232031 1.0604416 1.0657647 1.1135103 1.1674824 1.1926372 1.2185243 1.2591322 1.3043989 1.3691244 1.3735487 1.3919613 1.4358961 1.5752962 1.6406188 1.6648485 1.7049622 1.7560701 1.7571361 1.7875209 1.8754434 1.8953693 1.9596461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12000 0.00000 25 MATRIX SIZE 611 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991889 -5.0991565 -3.4995190 -3.4995017 -3.4938454 -3.4938295 -3.4920237 -3.4907808 -2.6569667 -2.6569476 -2.6567635 -2.6567441 -2.6544254 -2.6541531 -1.2935040 -1.2932608 -1.2928109 -1.2926175 -1.2923088 -1.2922942 -1.2920253 -1.2919643 -1.2913127 -1.2912924 -0.3319005 -0.1873736 0.0613301 0.1624659 0.2079554 0.2221893 0.2417946 0.2850473 0.3210705 0.3217191 0.3456811 0.3778206 0.3891918 0.3907075 0.4558310 0.5476357 0.5731791 0.6797022 0.7134475 0.7157095 0.7898311 0.7998447 0.8354615 0.8817038 1.0067601 1.0321273 1.0707299 1.1289514 1.1637474 1.1917478 1.2135006 1.2586331 1.3167117 1.4313350 1.4579345 1.4851886 1.5057382 1.5502124 1.5690934 1.6330442 1.6511030 1.6737874 1.7906759 1.8000587 1.8193143 1.9207328 1.9992664 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.024 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.06667 26 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991889 -5.0991565 -3.4995195 -3.4995017 -3.4938458 -3.4938297 -3.4920239 -3.4907815 -2.6569670 -2.6569477 -2.6567635 -2.6567440 -2.6544253 -2.6541536 -1.2934979 -1.2932420 -1.2927949 -1.2926522 -1.2923336 -1.2922681 -1.2920701 -1.2920112 -1.2913529 -1.2912901 -0.3310378 -0.1897609 0.0638813 0.1628763 0.2074512 0.2219647 0.2417731 0.2859668 0.3214283 0.3220500 0.3460008 0.3781864 0.3891888 0.3909988 0.4563300 0.5330788 0.5835328 0.6743215 0.7051382 0.7228350 0.7914744 0.8006428 0.8426770 0.8817786 0.9901328 1.0547669 1.0721295 1.1279144 1.1674515 1.1860212 1.1971479 1.2731164 1.3223768 1.4194632 1.4373267 1.4870844 1.5146766 1.5535876 1.5579044 1.6395443 1.6746359 1.6804464 1.7851153 1.7884111 1.8218869 1.9247288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 608.264 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12000 0.13333 27 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991889 -5.0991565 -3.4995188 -3.4995015 -3.4938458 -3.4938296 -3.4920225 -3.4907828 -2.6569668 -2.6569473 -2.6567636 -2.6567442 -2.6544236 -2.6541553 -1.2934877 -1.2932430 -1.2927902 -1.2926366 -1.2923125 -1.2922667 -1.2920541 -1.2920060 -1.2913243 -1.2913028 -0.3284833 -0.1964594 0.0709389 0.1640397 0.2061611 0.2213414 0.2417220 0.2884967 0.3225239 0.3229691 0.3470525 0.3792961 0.3891887 0.3918436 0.4578444 0.5096853 0.5915213 0.6607303 0.7024370 0.7263958 0.7938663 0.8036613 0.8617826 0.8819952 0.9747518 1.0763372 1.0855915 1.1243755 1.1608103 1.1713254 1.1924822 1.2915393 1.3367056 1.3898403 1.4020317 1.4861201 1.5139769 1.5479965 1.5759881 1.6464407 1.6922495 1.7216061 1.7618620 1.7853374 1.8295111 1.9341166 1.9610917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.090 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12000 0.20000 28 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991889 -5.0991565 -3.4995195 -3.4995016 -3.4938460 -3.4938296 -3.4920225 -3.4907841 -2.6569665 -2.6569471 -2.6567641 -2.6567446 -2.6544214 -2.6541581 -1.2934864 -1.2932480 -1.2927856 -1.2926580 -1.2923034 -1.2922565 -1.2920799 -1.2920276 -1.2913304 -1.2912802 -0.3243512 -0.2063050 0.0809586 0.1657479 0.2045512 0.2204432 0.2416534 0.2920254 0.3242649 0.3243178 0.3491048 0.3811521 0.3891898 0.3930978 0.4603408 0.4857285 0.5861040 0.6434282 0.7118883 0.7256969 0.7950045 0.8084737 0.8810580 0.8883032 0.9724692 1.0833461 1.0889066 1.1223645 1.1517483 1.1611891 1.2113685 1.3016628 1.3508846 1.3551347 1.3659818 1.4782672 1.5184852 1.5521210 1.5949931 1.6420285 1.6972480 1.7391657 1.7701472 1.8110590 1.8431498 1.9217993 1.9343080 1.9594913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.192 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12000 0.26667 29 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991889 -5.0991565 -3.4995193 -3.4995020 -3.4938458 -3.4938290 -3.4920222 -3.4907841 -2.6569662 -2.6569468 -2.6567645 -2.6567451 -2.6544188 -2.6541607 -1.2934903 -1.2932580 -1.2927787 -1.2926624 -1.2922778 -1.2922447 -1.2920941 -1.2920340 -1.2913318 -1.2912909 -0.3188785 -0.2178546 0.0919795 0.1676074 0.2032624 0.2194358 0.2415899 0.2957701 0.3256818 0.3266420 0.3526803 0.3836929 0.3891957 0.3945592 0.4626788 0.4637085 0.5712021 0.6257699 0.7220482 0.7287706 0.7960276 0.8156370 0.8774876 0.9189382 0.9838328 1.0561184 1.0927532 1.1302454 1.1307684 1.1791558 1.2328479 1.3060227 1.3087449 1.3387598 1.3743491 1.4677177 1.5315382 1.5653314 1.5880369 1.6368262 1.6911759 1.7405578 1.7927746 1.8524894 1.8739013 1.9010990 1.9046393 1.9159443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.402 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12000 0.33333 30 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991890 -5.0991565 -3.4995193 -3.4995021 -3.4938461 -3.4938293 -3.4920221 -3.4907843 -2.6569661 -2.6569468 -2.6567649 -2.6567454 -2.6544164 -2.6541633 -1.2934858 -1.2932620 -1.2927776 -1.2926875 -1.2922666 -1.2922080 -1.2921188 -1.2920608 -1.2913378 -1.2912630 -0.3125374 -0.2296039 0.1020896 0.1690957 0.2028028 0.2184971 0.2415298 0.2990229 0.3269552 0.3290073 0.3584583 0.3866704 0.3892192 0.3959635 0.4412462 0.4675821 0.5538875 0.6100067 0.7174899 0.7438552 0.7973889 0.8291930 0.8730265 0.9515490 0.9953853 1.0273991 1.0967230 1.1157143 1.1380023 1.1863609 1.2432658 1.2674567 1.3083871 1.3428825 1.3924613 1.4569383 1.5225995 1.5834556 1.5901561 1.6305009 1.6750660 1.7596174 1.7758692 1.8505042 1.8799452 1.9036087 1.9228253 1.9278135 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 687.463 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12000 0.40000 31 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991890 -5.0991565 -3.4995196 -3.4995029 -3.4938461 -3.4938293 -3.4920230 -3.4907851 -2.6569658 -2.6569466 -2.6567652 -2.6567458 -2.6544145 -2.6541657 -1.2934817 -1.2932706 -1.2927698 -1.2927053 -1.2922388 -1.2922251 -1.2921411 -1.2921028 -1.2913410 -1.2912777 -0.3062940 -0.2398386 0.1097263 0.1698716 0.2031694 0.2177754 0.2414904 0.3013451 0.3278992 0.3308208 0.3666490 0.3889828 0.3897631 0.3970580 0.4223098 0.4712023 0.5392275 0.5979670 0.7133811 0.7527502 0.7985373 0.8488713 0.8731170 0.9671661 0.9844736 1.0422560 1.0757652 1.1275178 1.1424235 1.1772291 1.2302916 1.2355065 1.3259750 1.3702406 1.4085147 1.4462302 1.4889616 1.5982697 1.6036149 1.6303361 1.6720278 1.7470947 1.7525542 1.8191960 1.8891729 1.9187029 1.9635338 1.9829931 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 605.388 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.719 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12000 0.46667 32 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991890 -5.0991565 -3.4995200 -3.4995032 -3.4938459 -3.4938297 -3.4920224 -3.4907856 -2.6569660 -2.6569466 -2.6567653 -2.6567462 -2.6544136 -2.6541668 -1.2934904 -1.2932968 -1.2927703 -1.2927138 -1.2922448 -1.2922329 -1.2921570 -1.2921151 -1.2913339 -1.2912862 -0.3020262 -0.2462129 0.1138198 0.1700887 0.2037063 0.2173869 0.2414726 0.3025427 0.3284030 0.3317672 0.3751917 0.3891115 0.3912397 0.3976557 0.4085837 0.4734776 0.5308139 0.5913522 0.7110069 0.7563258 0.7991369 0.8573602 0.8939608 0.9292746 1.0156548 1.0492576 1.0637583 1.1382206 1.1433226 1.1687449 1.2029776 1.2269619 1.3468613 1.3945442 1.4221573 1.4353864 1.4610910 1.5777737 1.6196357 1.6656601 1.6739395 1.7196650 1.7252142 1.8040557 1.9200813 1.9311630 1.9701261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16000 0.00000 33 MATRIX SIZE 615 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991876 -5.0991571 -3.4993627 -3.4993342 -3.4940160 -3.4939881 -3.4919876 -3.4908161 -2.6569740 -2.6569412 -2.6567825 -2.6567495 -2.6544156 -2.6541590 -1.2934446 -1.2931901 -1.2927927 -1.2927011 -1.2923388 -1.2922885 -1.2921183 -1.2920167 -1.2912923 -1.2912571 -0.3247873 -0.1846694 0.0692042 0.1622014 0.1990506 0.2241060 0.2455790 0.2623663 0.3178090 0.3227051 0.3466817 0.3688560 0.3825511 0.3855297 0.4666221 0.5413031 0.5418636 0.6791107 0.7069699 0.7245738 0.7962311 0.8365714 0.8467088 0.9188485 1.0150148 1.0343035 1.0427642 1.1088474 1.1528428 1.1953261 1.2080904 1.2276336 1.3202735 1.4256520 1.4579729 1.4791313 1.4969782 1.5426817 1.6087640 1.6560469 1.6648525 1.7104164 1.8247083 1.8520770 1.8713630 1.9617379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.06667 34 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991876 -5.0991571 -3.4993629 -3.4993335 -3.4940158 -3.4939879 -3.4919873 -3.4908165 -2.6569739 -2.6569411 -2.6567825 -2.6567492 -2.6544151 -2.6541593 -1.2934348 -1.2931847 -1.2927904 -1.2926719 -1.2923354 -1.2922525 -1.2920888 -1.2920111 -1.2913101 -1.2912577 -0.3239343 -0.1869133 0.0713334 0.1628839 0.1983175 0.2239096 0.2455524 0.2635994 0.3181128 0.3227617 0.3472469 0.3691007 0.3827500 0.3855306 0.4672633 0.5180756 0.5625644 0.6743217 0.7013441 0.7279777 0.7975540 0.8370314 0.8530008 0.9191037 1.0019469 1.0360786 1.0608739 1.1087434 1.1476961 1.1668711 1.2192048 1.2486347 1.3266092 1.4048848 1.4433889 1.4973264 1.5008627 1.5336580 1.5990962 1.6726185 1.6807237 1.7153005 1.8193046 1.8374950 1.8726477 1.9623693 1.9696630 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 683.021 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16000 0.13333 35 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991876 -5.0991571 -3.4993628 -3.4993341 -3.4940160 -3.4939882 -3.4919861 -3.4908180 -2.6569739 -2.6569412 -2.6567826 -2.6567495 -2.6544139 -2.6541607 -1.2934312 -1.2931906 -1.2927970 -1.2927026 -1.2923254 -1.2922702 -1.2921080 -1.2920381 -1.2913089 -1.2912454 -0.3214093 -0.1932362 0.0772005 0.1647618 0.1964832 0.2233388 0.2454672 0.2669916 0.3189388 0.3229443 0.3490142 0.3698366 0.3832984 0.3855262 0.4691650 0.4946468 0.5756377 0.6619305 0.6961096 0.7311222 0.7994506 0.8386102 0.8698354 0.9201801 0.9890144 1.0414675 1.0828983 1.1031099 1.1341816 1.1435054 1.2323580 1.2786630 1.3435401 1.3729573 1.4079919 1.4974790 1.5081889 1.5460656 1.5888541 1.6821962 1.7242126 1.7276219 1.8017801 1.8195058 1.8720106 1.9314757 1.9629670 1.9921595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.698 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.20000 36 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991876 -5.0991571 -3.4993622 -3.4993333 -3.4940156 -3.4939876 -3.4919855 -3.4908185 -2.6569735 -2.6569407 -2.6567828 -2.6567496 -2.6544115 -2.6541631 -1.2934082 -1.2931938 -1.2927907 -1.2926827 -1.2923053 -1.2922565 -1.2920905 -1.2920184 -1.2912937 -1.2912527 -0.3173248 -0.2025924 0.0854727 0.1672128 0.1945474 0.2225273 0.2453665 0.2717848 0.3201238 0.3232363 0.3522090 0.3710923 0.3841280 0.3855214 0.4722752 0.4725267 0.5745595 0.6457288 0.7027978 0.7311402 0.7994743 0.8413958 0.8932997 0.9204997 0.9876415 1.0506638 1.0647353 1.1004589 1.1158731 1.1582072 1.2469149 1.3028291 1.3452343 1.3618243 1.3690400 1.4970954 1.4996392 1.5807915 1.5825761 1.6817087 1.7192407 1.7693642 1.7734563 1.8415415 1.8591407 1.9216771 1.9278160 1.9636665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2280.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 724.124 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.989 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.26667 37 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991877 -5.0991571 -3.4993627 -3.4993335 -3.4940157 -3.4939877 -3.4919860 -3.4908192 -2.6569733 -2.6569404 -2.6567834 -2.6567500 -2.6544092 -2.6541660 -1.2934015 -1.2932014 -1.2927840 -1.2926971 -1.2923129 -1.2922473 -1.2921187 -1.2920374 -1.2912991 -1.2912651 -0.3119157 -0.2136506 0.0945176 0.1689829 0.1939209 0.2216078 0.2452609 0.2770266 0.3214095 0.3236565 0.3570886 0.3728679 0.3850832 0.3855101 0.4523980 0.4763898 0.5609124 0.6288142 0.7207080 0.7293534 0.7993353 0.8449412 0.9169442 0.9200984 0.9997468 1.0243146 1.0636252 1.0957333 1.1067600 1.1809543 1.2512743 1.3166099 1.3205951 1.3356841 1.3945791 1.4960888 1.5063077 1.5786948 1.5986420 1.6699310 1.7089657 1.7463691 1.7771157 1.8774191 1.8796430 1.8866802 1.9315650 1.9343537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.402 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16000 0.33333 38 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991877 -5.0991571 -3.4993637 -3.4993339 -3.4940161 -3.4939876 -3.4919858 -3.4908192 -2.6569734 -2.6569403 -2.6567837 -2.6567505 -2.6544069 -2.6541683 -1.2934116 -1.2932326 -1.2927850 -1.2927093 -1.2922859 -1.2922024 -1.2921480 -1.2920640 -1.2913073 -1.2912441 -0.3056461 -0.2249788 0.1028340 0.1689428 0.1955073 0.2207473 0.2451713 0.2817731 0.3225789 0.3241707 0.3637691 0.3751359 0.3854880 0.3860034 0.4347473 0.4810560 0.5423539 0.6134278 0.7243471 0.7436581 0.8044257 0.8488353 0.9105537 0.9478989 0.9794719 1.0245634 1.0690689 1.0867487 1.1143226 1.1908454 1.2338097 1.2709135 1.3377188 1.3593667 1.4220920 1.4941069 1.5209060 1.5768026 1.5891836 1.6515203 1.7021333 1.7379145 1.7464229 1.8464852 1.9038262 1.9313888 1.9349587 1.9545856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.620 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16000 0.40000 39 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991877 -5.0991571 -3.4993637 -3.4993340 -3.4940162 -3.4939876 -3.4919868 -3.4908193 -2.6569732 -2.6569401 -2.6567840 -2.6567508 -2.6544051 -2.6541705 -1.2934077 -1.2932364 -1.2927758 -1.2927204 -1.2922727 -1.2921952 -1.2921688 -1.2920885 -1.2913082 -1.2912667 -0.2994675 -0.2349072 0.1092225 0.1675932 0.1982711 0.2200890 0.2451090 0.2852662 0.3234489 0.3246690 0.3714589 0.3778506 0.3854659 0.3867272 0.4201366 0.4853999 0.5254434 0.6014775 0.7211188 0.7577587 0.8215372 0.8530442 0.9040718 0.9376870 0.9750931 1.0487922 1.0503251 1.1073542 1.1239940 1.1857792 1.2071942 1.2286706 1.3673060 1.3926495 1.4471927 1.4903716 1.5150130 1.5768797 1.5893773 1.6218373 1.7076212 1.7162300 1.7173179 1.8306366 1.9021343 1.9733389 1.9750298 1.9914946 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16000 0.46667 40 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991877 -5.0991571 -3.4993636 -3.4993346 -3.4940160 -3.4939883 -3.4919865 -3.4908199 -2.6569725 -2.6569400 -2.6567842 -2.6567513 -2.6544040 -2.6541716 -1.2934007 -1.2932650 -1.2927720 -1.2927208 -1.2922403 -1.2922090 -1.2921859 -1.2921197 -1.2913024 -1.2912619 -0.2952369 -0.2411225 0.1127311 0.1664007 0.2002651 0.2197288 0.2450764 0.2870815 0.3239095 0.3249936 0.3765721 0.3813926 0.3854661 0.3871237 0.4102511 0.4881288 0.5152681 0.5948141 0.7191274 0.7627887 0.8438030 0.8625561 0.8941758 0.9042212 1.0005992 1.0260976 1.0698308 1.1302011 1.1369008 1.1660778 1.1935548 1.1955457 1.3947533 1.4196185 1.4660711 1.4840615 1.4926333 1.5779962 1.5795569 1.6299265 1.6847713 1.6976500 1.7131238 1.8225648 1.9307409 1.9686788 1.9888124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.206 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.20000 0.00000 41 MATRIX SIZE 617 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991579 -3.4991655 -3.4991232 -3.4942295 -3.4941877 -3.4919420 -3.4908601 -2.6569819 -2.6569332 -2.6568053 -2.6567561 -2.6544032 -2.6541664 -1.2933720 -1.2931482 -1.2928251 -1.2927283 -1.2923690 -1.2923020 -1.2921566 -1.2920302 -1.2912731 -1.2912325 -0.3157784 -0.1817248 0.0792022 0.1588418 0.1880309 0.2266151 0.2414732 0.2503112 0.3129755 0.3246896 0.3461177 0.3630049 0.3741370 0.3808799 0.4785763 0.5131583 0.5268799 0.6776883 0.7022985 0.7370415 0.8008911 0.8608454 0.8873356 0.9433469 1.0014357 1.0300768 1.0535241 1.0973931 1.1161800 1.1736912 1.1875178 1.2653352 1.3003847 1.3953909 1.4435315 1.4806724 1.5331908 1.5502038 1.6578164 1.6636833 1.6952956 1.7516906 1.8593079 1.9063980 1.9245136 1.9710632 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 799.128 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20000 0.06667 42 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991579 -3.4991659 -3.4991227 -3.4942294 -3.4941876 -3.4919418 -3.4908607 -2.6569818 -2.6569330 -2.6568053 -2.6567559 -2.6544029 -2.6541668 -1.2933702 -1.2931441 -1.2928147 -1.2927207 -1.2923676 -1.2922580 -1.2921587 -1.2920455 -1.2912867 -1.2912339 -0.3149398 -0.1837785 0.0806181 0.1601623 0.1869288 0.2264392 0.2429141 0.2502763 0.3132409 0.3243212 0.3470529 0.3631549 0.3742615 0.3808777 0.4793220 0.4959574 0.5434726 0.6735915 0.6971085 0.7379631 0.8020767 0.8657824 0.8878962 0.9445467 1.0038827 1.0183544 1.0672645 1.0982938 1.1112502 1.1413669 1.2212259 1.2685132 1.3070974 1.3758877 1.4634273 1.4688777 1.5333516 1.5376265 1.6473903 1.6909376 1.7057422 1.7542907 1.8529405 1.8889482 1.9091010 1.9514550 1.9979135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.890 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.20000 0.13333 43 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991860 -5.0991579 -3.4991655 -3.4991227 -3.4942291 -3.4941871 -3.4919397 -3.4908619 -2.6569815 -2.6569329 -2.6568053 -2.6567559 -2.6544012 -2.6541678 -1.2933574 -1.2931454 -1.2928095 -1.2927075 -1.2923287 -1.2922509 -1.2921228 -1.2920231 -1.2912504 -1.2912151 -0.3124568 -0.1895977 0.0845095 0.1636978 0.1842922 0.2259368 0.2468243 0.2501769 0.3139740 0.3233626 0.3497771 0.3636147 0.3746165 0.3808678 0.4746622 0.4815367 0.5607837 0.6627170 0.6881991 0.7387957 0.8030837 0.8790436 0.8898023 0.9488960 1.0059090 1.0113690 1.0729973 1.0884555 1.0982601 1.1329491 1.2540183 1.2776927 1.3254149 1.3534476 1.4237343 1.5093359 1.5140971 1.5337298 1.6396400 1.7211624 1.7354815 1.7596844 1.8364792 1.8582438 1.8674573 1.9546944 1.9608356 1.9999781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.384 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.20000 0.20000 44 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991579 -3.4991668 -3.4991225 -3.4942292 -3.4941872 -3.4919398 -3.4908633 -2.6569815 -2.6569326 -2.6568057 -2.6567562 -2.6543996 -2.6541702 -1.2933459 -1.2931644 -1.2928158 -1.2927143 -1.2923352 -1.2922482 -1.2921513 -1.2920437 -1.2912805 -1.2912363 -0.3084417 -0.1982894 0.0900031 0.1673625 0.1824632 0.2252050 0.2500392 0.2522935 0.3150074 0.3220736 0.3540685 0.3644018 0.3751358 0.3808477 0.4553985 0.4851203 0.5665305 0.6480025 0.6878254 0.7382116 0.8009545 0.8931758 0.8973787 0.9544805 1.0012978 1.0242332 1.0418263 1.0806562 1.0836916 1.1581578 1.2598078 1.3005250 1.3502362 1.3517917 1.3761180 1.4903524 1.5342532 1.5557287 1.6308205 1.7244550 1.7508827 1.7697951 1.7972698 1.8425857 1.8690052 1.9139855 1.9687580 1.9846338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.586 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.20000 0.26667 45 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991579 -3.4991662 -3.4991223 -3.4942292 -3.4941871 -3.4919398 -3.4908628 -2.6569813 -2.6569323 -2.6568059 -2.6567564 -2.6543972 -2.6541723 -1.2933392 -1.2931654 -1.2928089 -1.2927108 -1.2923219 -1.2922032 -1.2921514 -1.2920300 -1.2912742 -1.2912120 -0.3031248 -0.2086683 0.0961198 0.1667918 0.1856086 0.2243884 0.2498998 0.2583410 0.3161451 0.3207505 0.3595987 0.3655933 0.3757465 0.3808152 0.4393332 0.4898425 0.5568923 0.6321846 0.7025039 0.7364497 0.7967937 0.8975789 0.9178234 0.9513077 0.9973752 1.0182857 1.0420442 1.0619297 1.0853934 1.1780089 1.2472479 1.3266248 1.3269248 1.3687200 1.3836309 1.4849275 1.5348566 1.5929099 1.6186996 1.7083699 1.7279834 1.7505693 1.7612373 1.8684306 1.8802686 1.9154712 1.9525836 1.9879838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 602.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.157 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.33333 46 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991578 -3.4991667 -3.4991224 -3.4942289 -3.4941870 -3.4919398 -3.4908633 -2.6569810 -2.6569320 -2.6568064 -2.6567567 -2.6543950 -2.6541749 -1.2933300 -1.2931684 -1.2928010 -1.2927242 -1.2923170 -1.2921897 -1.2921730 -1.2920477 -1.2912681 -1.2912113 -0.2969612 -0.2194051 0.1019980 0.1628822 0.1921208 0.2236166 0.2497810 0.2639957 0.3171801 0.3196240 0.3651770 0.3675681 0.3763315 0.3807703 0.4276449 0.4951818 0.5382790 0.6174281 0.7262028 0.7351411 0.7940290 0.9022805 0.9303300 0.9385166 0.9738290 1.0373490 1.0384537 1.0699246 1.0904925 1.1800402 1.2287649 1.2782545 1.3584380 1.3980901 1.4186042 1.4977272 1.5354050 1.6009835 1.6066339 1.6722408 1.7079938 1.7189852 1.7406147 1.8471849 1.9230021 1.9404146 1.9636818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1091.528 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.726 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20000 0.40000 47 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991578 -3.4991663 -3.4991225 -3.4942291 -3.4941871 -3.4919409 -3.4908627 -2.6569806 -2.6569319 -2.6568067 -2.6567572 -2.6543933 -2.6541767 -1.2933336 -1.2931825 -1.2927805 -1.2927368 -1.2922778 -1.2921927 -1.2921787 -1.2920875 -1.2912703 -1.2912315 -0.2908817 -0.2288975 0.1068166 0.1588132 0.1980828 0.2230247 0.2496951 0.2683443 0.3179520 0.3188490 0.3682509 0.3709367 0.3767921 0.3807431 0.4216401 0.5001708 0.5190313 0.6057071 0.7305228 0.7536219 0.7984798 0.8931202 0.9086318 0.9587493 0.9610888 1.0186078 1.0616644 1.0991675 1.1000135 1.1705345 1.2051654 1.2327984 1.3985554 1.4293200 1.4549782 1.5175505 1.5356340 1.5760660 1.5920792 1.6303496 1.6846861 1.6964073 1.7427853 1.8401451 1.9137568 1.9955046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.912 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.46667 48 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991578 -3.4991662 -3.4991225 -3.4942286 -3.4941869 -3.4919404 -3.4908628 -2.6569803 -2.6569317 -2.6568068 -2.6567573 -2.6543920 -2.6541777 -1.2933181 -1.2931747 -1.2927678 -1.2927450 -1.2922226 -1.2921995 -1.2921522 -1.2921032 -1.2912638 -1.2912154 -0.2867107 -0.2348817 0.1096379 0.1562638 0.2015128 0.2227040 0.2496539 0.2706905 0.3183661 0.3184899 0.3704459 0.3719750 0.3770464 0.3807883 0.4206446 0.5033356 0.5063537 0.5990509 0.7292487 0.7657275 0.8202806 0.8554524 0.9111582 0.9550462 0.9785357 0.9986682 1.0771293 1.1145262 1.1288126 1.1585952 1.1853320 1.1953242 1.4368931 1.4505446 1.4878951 1.5224823 1.5340021 1.5498314 1.5775871 1.6070193 1.6559069 1.6856723 1.7540494 1.8364948 1.9315073 1.9690290 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.704 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.24000 0.00000 49 MATRIX SIZE 619 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991843 -5.0991589 -3.4989303 -3.4988727 -3.4944829 -3.4944255 -3.4918876 -3.4909124 -2.6569898 -2.6569235 -2.6568315 -2.6567641 -2.6543888 -2.6541754 -1.2933074 -1.2931220 -1.2928520 -1.2927534 -1.2923890 -1.2922891 -1.2921968 -1.2920428 -1.2912445 -1.2912116 -0.3049916 -0.1790012 0.0912112 0.1497554 0.1752405 0.2271676 0.2297187 0.2559133 0.3073638 0.3269405 0.3444329 0.3591496 0.3655497 0.3753079 0.4876641 0.4916443 0.5063046 0.6748988 0.7033939 0.7509248 0.8093428 0.8776748 0.9421186 0.9484505 0.9729716 1.0412635 1.0654828 1.0819792 1.1079273 1.1535209 1.1547503 1.2691392 1.3085891 1.3799769 1.4073972 1.5020856 1.5641051 1.5814575 1.6748536 1.7132072 1.7222696 1.7954863 1.8912634 1.9394635 1.9429526 1.9542086 1.9878880 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.24000 0.06667 50 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991842 -5.0991588 -3.4989316 -3.4988720 -3.4944821 -3.4944249 -3.4918862 -3.4909130 -2.6569896 -2.6569234 -2.6568315 -2.6567638 -2.6543882 -2.6541753 -1.2932865 -1.2931363 -1.2928619 -1.2927469 -1.2923756 -1.2922512 -1.2921846 -1.2920290 -1.2912297 -1.2911929 -0.3041725 -0.1808145 0.0912681 0.1524547 0.1737638 0.2285883 0.2295680 0.2558767 0.3075897 0.3259969 0.3458477 0.3592475 0.3656256 0.3753071 0.4730994 0.4924675 0.5219049 0.6715748 0.6981537 0.7497612 0.8108213 0.8804191 0.9410697 0.9527971 0.9768369 1.0289176 1.0734864 1.0771067 1.1093151 1.1212420 1.1940211 1.2760204 1.3007390 1.3706981 1.4343134 1.4826054 1.5501843 1.5824129 1.6885580 1.7168456 1.7353967 1.7957235 1.8806576 1.8852226 1.9356246 1.9722425 1.9926735 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.24000 0.13333 51 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991843 -5.0991589 -3.4989320 -3.4988726 -3.4944824 -3.4944252 -3.4918858 -3.4909148 -2.6569896 -2.6569235 -2.6568318 -2.6567641 -2.6543872 -2.6541768 -1.2932849 -1.2931401 -1.2928618 -1.2927656 -1.2923725 -1.2922625 -1.2921990 -1.2920704 -1.2912388 -1.2912052 -0.3017493 -0.1859904 0.0916994 0.1595562 0.1700918 0.2291231 0.2324013 0.2557536 0.3082018 0.3237476 0.3494061 0.3595885 0.3658339 0.3752835 0.4543594 0.4949098 0.5425274 0.6624837 0.6859808 0.7477465 0.8117419 0.8877829 0.9421338 0.9618291 0.9884037 1.0127174 1.0568180 1.0642923 1.1030940 1.1314004 1.2320541 1.2825006 1.2948477 1.3756080 1.4398990 1.4781587 1.5205617 1.5835306 1.6946282 1.7445957 1.7586884 1.7955616 1.8381584 1.8510323 1.9004197 1.9549029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.24000 0.20000 52 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991843 -5.0991589 -3.4989316 -3.4988725 -3.4944827 -3.4944251 -3.4918855 -3.4909147 -2.6569896 -2.6569232 -2.6568318 -2.6567642 -2.6543853 -2.6541786 -1.2932916 -1.2931452 -1.2928391 -1.2927538 -1.2923538 -1.2922372 -1.2921864 -1.2920520 -1.2912373 -1.2912053 -0.2978318 -0.1938151 0.0929451 0.1623239 0.1721974 0.2284838 0.2376833 0.2555957 0.3090821 0.3210136 0.3538967 0.3604015 0.3661568 0.3752315 0.4386311 0.4988561 0.5563555 0.6496923 0.6766241 0.7460503 0.8084743 0.8980410 0.9457326 0.9677799 0.9975964 1.0072450 1.0376674 1.0471676 1.0924881 1.1567833 1.2460346 1.2878400 1.3221715 1.3901106 1.3944925 1.4902042 1.5267490 1.5840546 1.6843879 1.7549759 1.7663436 1.7868941 1.8041266 1.8364899 1.8901549 1.9298911 1.9981768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.24000 0.26667 53 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991843 -5.0991588 -3.4989311 -3.4988716 -3.4944827 -3.4944250 -3.4918855 -3.4909148 -2.6569892 -2.6569227 -2.6568322 -2.6567643 -2.6543833 -2.6541807 -1.2932790 -1.2931438 -1.2928175 -1.2927557 -1.2923336 -1.2921950 -1.2921864 -1.2920428 -1.2912403 -1.2911868 -0.2926467 -0.2032901 0.0951751 0.1563860 0.1832995 0.2277672 0.2435422 0.2554313 0.3100472 0.3182909 0.3573381 0.3625013 0.3665289 0.3751586 0.4278405 0.5040420 0.5549616 0.6354099 0.6816537 0.7446137 0.8021665 0.9099337 0.9395588 0.9535139 1.0025390 1.0239309 1.0370805 1.0376824 1.0835468 1.1652553 1.2403375 1.3239355 1.3388592 1.3554681 1.4208976 1.4732174 1.5723718 1.5832992 1.6622566 1.7305606 1.7428687 1.7518635 1.7706500 1.8786569 1.8889999 1.9464276 1.9674504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.159 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.33333 54 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991843 -5.0991588 -3.4989306 -3.4988715 -3.4944826 -3.4944250 -3.4918855 -3.4909149 -2.6569890 -2.6569224 -2.6568323 -2.6567646 -2.6543812 -2.6541828 -1.2932752 -1.2931447 -1.2928126 -1.2927566 -1.2923162 -1.2922010 -1.2921735 -1.2920488 -1.2912408 -1.2911842 -0.2866369 -0.2132245 0.0981681 0.1499527 0.1939971 0.2270894 0.2491439 0.2552894 0.3109299 0.3159047 0.3586388 0.3652748 0.3668868 0.3750925 0.4240778 0.5099188 0.5392633 0.6216466 0.7025420 0.7433197 0.7957577 0.9015399 0.9230153 0.9568972 1.0067189 1.0098564 1.0553463 1.0661261 1.0780751 1.1546289 1.2344131 1.2889023 1.3668740 1.3925175 1.4509616 1.4759343 1.5778136 1.6070407 1.6309760 1.6866545 1.7136593 1.7144183 1.7564974 1.8667028 1.9408852 1.9520239 1.9905273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.656 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.24000 0.40000 55 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991843 -5.0991588 -3.4989312 -3.4988716 -3.4944825 -3.4944248 -3.4918855 -3.4909153 -2.6569888 -2.6569223 -2.6568328 -2.6567648 -2.6543796 -2.6541847 -1.2932768 -1.2931428 -1.2928007 -1.2927690 -1.2922916 -1.2922244 -1.2921503 -1.2920797 -1.2912445 -1.2911840 -0.2807054 -0.2221131 0.1012857 0.1443970 0.2021462 0.2265647 0.2536111 0.2551888 0.3115916 0.3141367 0.3590644 0.3661935 0.3671657 0.3751143 0.4279558 0.5154540 0.5187649 0.6103924 0.7313119 0.7425120 0.7919409 0.8608290 0.9372853 0.9608171 0.9877912 1.0120918 1.0741805 1.0842808 1.1013523 1.1388597 1.2189677 1.2413489 1.4142716 1.4326450 1.4794502 1.4965397 1.5560263 1.6094482 1.6153496 1.6313211 1.6741161 1.7049677 1.7635907 1.8571229 1.9283439 1.9976413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.24000 0.46667 56 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991843 -5.0991588 -3.4989309 -3.4988713 -3.4944824 -3.4944250 -3.4918868 -3.4909146 -2.6569886 -2.6569221 -2.6568328 -2.6567649 -2.6543785 -2.6541856 -1.2932735 -1.2931260 -1.2927845 -1.2927734 -1.2922535 -1.2922332 -1.2921345 -1.2921073 -1.2912478 -1.2911823 -0.2766282 -0.2277712 0.1034238 0.1410104 0.2065168 0.2262839 0.2551368 0.2561089 0.3119388 0.3131976 0.3591733 0.3658845 0.3673177 0.3751730 0.4347474 0.5032150 0.5190174 0.6038479 0.7410993 0.7582465 0.7965085 0.8226537 0.9528317 0.9632331 0.9697271 1.0122183 1.0769434 1.1063347 1.1258674 1.1361054 1.2005760 1.2022717 1.4561663 1.4747877 1.4960503 1.5174391 1.5237346 1.5798310 1.6036176 1.6116248 1.6434984 1.7011374 1.7865960 1.8425359 1.9345265 1.9619766 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2219.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 614.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.680 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.28000 0.00000 57 MATRIX SIZE 625 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991600 -3.4986624 -3.4985873 -3.4947712 -3.4946984 -3.4918253 -3.4909727 -2.6569971 -2.6569127 -2.6568587 -2.6567733 -2.6543726 -2.6541861 -1.2932548 -1.2931167 -1.2928956 -1.2928097 -1.2924253 -1.2922780 -1.2922414 -1.2920558 -1.2912068 -1.2911955 -0.2925891 -0.1771143 0.1050658 0.1350069 0.1611520 0.2208318 0.2334112 0.2622972 0.3011303 0.3293590 0.3423432 0.3559656 0.3568124 0.3689628 0.4656490 0.4828338 0.5058090 0.6701288 0.7095163 0.7658548 0.8208228 0.8969897 0.9399830 0.9497254 0.9956268 1.0387368 1.0504321 1.0802630 1.1174428 1.1234742 1.1668042 1.2338087 1.3066785 1.3736280 1.4156126 1.5239128 1.5818405 1.6305043 1.6936520 1.7444883 1.7726742 1.8381692 1.9060182 1.9060380 1.9093558 1.9107836 1.9620460 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 614.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.513 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.28000 0.06667 58 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991600 -3.4986626 -3.4985866 -3.4947709 -3.4946978 -3.4918241 -3.4909733 -2.6569970 -2.6569126 -2.6568586 -2.6567730 -2.6543721 -2.6541860 -1.2932546 -1.2931130 -1.2928922 -1.2928026 -1.2924042 -1.2922406 -1.2922293 -1.2920436 -1.2912074 -1.2911724 -0.2917978 -0.1786363 0.1017071 0.1410034 0.1594863 0.2220766 0.2332824 0.2622581 0.3013150 0.3276614 0.3442773 0.3560596 0.3568584 0.3689505 0.4523786 0.4984589 0.5066867 0.6676118 0.7045258 0.7626919 0.8224111 0.8953508 0.9438477 0.9571442 0.9933406 1.0300304 1.0455202 1.0722944 1.1075453 1.1469175 1.1769244 1.2408510 1.2879632 1.3966346 1.4214425 1.5025786 1.5669125 1.6343336 1.7107945 1.7594080 1.7699855 1.8340572 1.8520818 1.8842683 1.9192220 1.9520234 1.9687057 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2429.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 623.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.571 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.28000 0.13333 59 MATRIX SIZE 624 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991600 -3.4986619 -3.4985870 -3.4947711 -3.4946982 -3.4918238 -3.4909748 -2.6569967 -2.6569127 -2.6568588 -2.6567732 -2.6543713 -2.6541874 -1.2932510 -1.2931006 -1.2928816 -1.2928203 -1.2923909 -1.2922495 -1.2922396 -1.2920852 -1.2912190 -1.2911781 -0.2894576 -0.1830206 0.0961085 0.1541477 0.1549350 0.2254104 0.2329000 0.2621262 0.3018132 0.3241418 0.3481745 0.3564669 0.3569776 0.3689064 0.4365759 0.5092810 0.5208751 0.6605170 0.6907654 0.7576912 0.8228784 0.8931763 0.9547799 0.9761243 0.9804254 1.0216773 1.0327491 1.0470237 1.1279302 1.1486023 1.2129903 1.2600637 1.2612708 1.4297897 1.4466100 1.4575914 1.5346516 1.6370080 1.7449561 1.7558695 1.7891966 1.8172762 1.8181851 1.8513715 1.9186567 1.9466291 1.9887548 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.030 229.154 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.28000 0.20000 60 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991600 -3.4986611 -3.4985863 -3.4947711 -3.4946982 -3.4918238 -3.4909744 -2.6569964 -2.6569123 -2.6568590 -2.6567733 -2.6543694 -2.6541888 -1.2932504 -1.2930997 -1.2928617 -1.2928069 -1.2923665 -1.2922290 -1.2922216 -1.2920612 -1.2911950 -1.2911706 -0.2856771 -0.1897531 0.0920031 0.1484554 0.1696376 0.2299860 0.2323541 0.2619559 0.3025277 0.3202445 0.3513779 0.3571656 0.3577189 0.3688217 0.4254033 0.5134640 0.5408605 0.6500726 0.6742810 0.7547417 0.8185275 0.8935208 0.9486113 0.9716516 1.0009835 1.0172061 1.0231046 1.0368375 1.1303629 1.1538074 1.2346985 1.2681804 1.2878563 1.4062967 1.4532995 1.4870961 1.5072543 1.6344758 1.7191510 1.7575547 1.7785111 1.8090486 1.8222075 1.8440380 1.9130262 1.9449023 1.9662572 1.9921587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.384 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.28000 0.26667 61 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991600 -3.4986611 -3.4985860 -3.4947701 -3.4946977 -3.4918235 -3.4909754 -2.6569960 -2.6569119 -2.6568591 -2.6567734 -2.6543678 -2.6541906 -1.2932056 -1.2930941 -1.2928481 -1.2927906 -1.2923462 -1.2922429 -1.2921742 -1.2920614 -1.2912104 -1.2911626 -0.2806784 -0.1980576 0.0901729 0.1410219 0.1850237 0.2317316 0.2349988 0.2617812 0.3033139 0.3165020 0.3521726 0.3573776 0.3596664 0.3687291 0.4213141 0.5189552 0.5502466 0.6378481 0.6666757 0.7536647 0.8107092 0.8972274 0.9098291 0.9842824 0.9947323 1.0289414 1.0363988 1.0462710 1.1202508 1.1470926 1.2393249 1.3144641 1.3211153 1.3544632 1.4713744 1.4798100 1.5465935 1.6196312 1.6848359 1.7332827 1.7539581 1.7764870 1.8065436 1.9018265 1.9072119 1.9375527 1.9757688 1.9801276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.586 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.28000 0.33333 62 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991600 -3.4986610 -3.4985859 -3.4947699 -3.4946976 -3.4918233 -3.4909749 -2.6569959 -2.6569116 -2.6568593 -2.6567736 -2.6543658 -2.6541924 -1.2932070 -1.2930883 -1.2928231 -1.2927924 -1.2923215 -1.2922471 -1.2921541 -1.2920625 -1.2912034 -1.2911491 -0.2748901 -0.2069267 0.0904077 0.1335497 0.1984311 0.2311480 0.2397626 0.2616302 0.3040314 0.3132243 0.3511473 0.3575832 0.3605653 0.3687150 0.4257973 0.5252019 0.5420672 0.6255639 0.6777615 0.7536670 0.8020243 0.8684196 0.9041979 0.9760751 0.9922598 1.0380777 1.0687824 1.0719821 1.1096756 1.1280882 1.2420397 1.3022234 1.3599812 1.3664710 1.4645651 1.5058738 1.5840092 1.5896521 1.6706949 1.6870188 1.7301260 1.7483672 1.7830600 1.9010684 1.9278530 1.9662394 1.9752862 1.9938283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1863.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 903.630 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.998 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28000 0.40000 63 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991600 -3.4986603 -3.4985854 -3.4947700 -3.4946975 -3.4918234 -3.4909745 -2.6569958 -2.6569114 -2.6568593 -2.6567737 -2.6543644 -2.6541938 -1.2932064 -1.2930765 -1.2928093 -1.2927823 -1.2922993 -1.2922507 -1.2921257 -1.2920737 -1.2912048 -1.2911446 -0.2691777 -0.2149935 0.0919685 0.1270706 0.2082807 0.2306988 0.2435948 0.2615220 0.3045720 0.3107459 0.3492905 0.3577471 0.3605119 0.3687700 0.4373922 0.5227174 0.5311549 0.6151393 0.7033599 0.7541501 0.7938057 0.8286584 0.9141035 0.9579946 0.9971139 1.0504099 1.0908345 1.1035498 1.1093060 1.1107948 1.2320931 1.2534104 1.4007802 1.4189957 1.4789593 1.5241454 1.5386426 1.6149911 1.6389782 1.6674690 1.6925891 1.7436518 1.7736508 1.8819574 1.9195055 1.9673853 1.9920757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2258.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.46667 64 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991823 -5.0991600 -3.4986609 -3.4985855 -3.4947698 -3.4946978 -3.4918251 -3.4909748 -2.6569958 -2.6569113 -2.6568593 -2.6567737 -2.6543637 -2.6541950 -1.2931978 -1.2930374 -1.2928073 -1.2927881 -1.2923071 -1.2922760 -1.2921288 -1.2921054 -1.2912112 -1.2911562 -0.2652457 -0.2201958 0.0935242 0.1230319 0.2134607 0.2304522 0.2457758 0.2614634 0.3048532 0.3093939 0.3478535 0.3578302 0.3603578 0.3688126 0.4503607 0.5045738 0.5350352 0.6088868 0.7332784 0.7544153 0.7804683 0.8019305 0.9265905 0.9413573 0.9996863 1.0648837 1.0842195 1.0952931 1.1211401 1.1491369 1.2100343 1.2178508 1.4434785 1.4609351 1.4927732 1.5073707 1.5237414 1.5874391 1.6361594 1.6628296 1.6669673 1.7409976 1.7966653 1.8446564 1.9158451 1.9619262 1.9920567 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.155 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.00000 65 MATRIX SIZE 620 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991614 -3.4983616 -3.4982713 -3.4950887 -3.4950010 -3.4917542 -3.4910416 -2.6570020 -2.6569006 -2.6568853 -2.6567834 -2.6543550 -2.6541980 -1.2931956 -1.2930628 -1.2929078 -1.2928196 -1.2923936 -1.2922563 -1.2922548 -1.2920480 -1.2911759 -1.2911373 -0.2787938 -0.1768176 0.1184721 0.1205012 0.1463976 0.2194278 0.2376854 0.2693889 0.2944606 0.3318302 0.3403261 0.3479523 0.3525876 0.3620662 0.4471976 0.4596493 0.5210484 0.6628170 0.7193463 0.7809316 0.8348811 0.9185573 0.9257832 0.9324078 1.0217600 1.0277395 1.0295016 1.1013397 1.1103494 1.1116059 1.1973814 1.2111177 1.2838127 1.3460614 1.4780993 1.5470280 1.6019838 1.6655394 1.7315315 1.7598976 1.8239210 1.8335015 1.8658326 1.8793041 1.8823784 1.8934975 1.9310188 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) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.06667 66 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991614 -3.4983609 -3.4982704 -3.4950892 -3.4950018 -3.4917560 -3.4910400 -2.6570019 -2.6569007 -2.6568855 -2.6567833 -2.6543549 -2.6541983 -1.2931963 -1.2930603 -1.2928885 -1.2928405 -1.2924100 -1.2922734 -1.2922210 -1.2920749 -1.2911794 -1.2911357 -0.2780413 -0.1780031 0.1053458 0.1358251 0.1447104 0.2205750 0.2375767 0.2693372 0.2945964 0.3292138 0.3427628 0.3479713 0.3526748 0.3620443 0.4350021 0.4753938 0.5219482 0.6610907 0.7149175 0.7762015 0.8354022 0.9058519 0.9317834 0.9500213 0.9980861 1.0167759 1.0521629 1.0710142 1.1153744 1.1496041 1.2046278 1.2085174 1.2670680 1.3694710 1.4829076 1.5239958 1.5862561 1.6766791 1.7420174 1.7738404 1.8093635 1.8192523 1.8414209 1.8607909 1.8992321 1.9331161 1.9346390 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) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2015.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 608.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.464 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.13333 67 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991614 -3.4983612 -3.4982709 -3.4950893 -3.4950019 -3.4917551 -3.4910417 -2.6570018 -2.6569007 -2.6568857 -2.6567835 -2.6543540 -2.6541995 -1.2931946 -1.2930620 -1.2928908 -1.2928456 -1.2924106 -1.2922767 -1.2922306 -1.2920986 -1.2911884 -1.2911468 -0.2758169 -0.1814563 0.0941501 0.1394042 0.1540162 0.2236309 0.2372551 0.2692047 0.2949853 0.3246436 0.3462820 0.3480324 0.3530546 0.3619724 0.4230231 0.4981048 0.5246058 0.6560724 0.7011016 0.7685075 0.8338118 0.8932329 0.9452197 0.9640026 0.9766509 1.0044735 1.0481074 1.0673887 1.1263906 1.1899301 1.2099510 1.2243077 1.2435263 1.4132475 1.4770990 1.4964349 1.5520965 1.6804274 1.7543867 1.7858183 1.7916890 1.7991523 1.8395383 1.8556134 1.8885088 1.9401066 1.9978046 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.030 231.385 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.20000 68 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991614 -3.4983610 -3.4982709 -3.4950891 -3.4950017 -3.4917556 -3.4910415 -2.6570016 -2.6569004 -2.6568859 -2.6567836 -2.6543525 -2.6542007 -1.2931924 -1.2930595 -1.2928793 -1.2928475 -1.2923867 -1.2922798 -1.2922061 -1.2920888 -1.2911649 -1.2911575 -0.2722289 -0.1868653 0.0861468 0.1323358 0.1721441 0.2277689 0.2367944 0.2690320 0.2955361 0.3199347 0.3475833 0.3481249 0.3540426 0.3618651 0.4176470 0.5211611 0.5288852 0.6483053 0.6806042 0.7642814 0.8279930 0.8857229 0.9201626 0.9661785 0.9838073 1.0116835 1.0418109 1.0774429 1.1275620 1.1951274 1.2311130 1.2525854 1.2530560 1.4245890 1.4605539 1.5138288 1.5197475 1.6555860 1.7331102 1.7506479 1.8097718 1.8103620 1.8519734 1.8615934 1.8802581 1.9397878 1.9765497 1.9999696 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1947.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.26667 69 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991613 -3.4983599 -3.4982703 -3.4950890 -3.4950016 -3.4917552 -3.4910417 -2.6570013 -2.6569002 -2.6568861 -2.6567836 -2.6543508 -2.6542021 -1.2931868 -1.2930463 -1.2928671 -1.2928400 -1.2923669 -1.2922857 -1.2921602 -1.2920693 -1.2911866 -1.2911199 -0.2674945 -0.1937024 0.0813414 0.1241296 0.1893542 0.2321528 0.2362725 0.2688527 0.2961454 0.3155062 0.3461207 0.3482398 0.3548210 0.3618170 0.4206573 0.5345055 0.5393308 0.6386877 0.6622946 0.7634345 0.8189198 0.8789371 0.8833382 0.9659281 0.9780309 1.0460796 1.0522047 1.0859116 1.1164212 1.1862092 1.2381344 1.2864608 1.3064955 1.3716815 1.4755831 1.5175139 1.5440828 1.6100378 1.7097626 1.7281318 1.8015941 1.8089952 1.8125001 1.8894356 1.9181978 1.9318234 1.9487848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.33333 70 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991613 -3.4983595 -3.4982693 -3.4950887 -3.4950014 -3.4917548 -3.4910412 -2.6570012 -2.6568997 -2.6568863 -2.6567836 -2.6543493 -2.6542035 -1.2931675 -1.2930050 -1.2928511 -1.2928237 -1.2923426 -1.2922811 -1.2921355 -1.2920635 -1.2911748 -1.2911162 -0.2620250 -0.2011897 0.0794153 0.1158643 0.2041786 0.2357831 0.2360847 0.2687036 0.2966979 0.3116471 0.3429728 0.3483477 0.3550232 0.3618516 0.4316666 0.5409232 0.5428644 0.6284756 0.6592397 0.7645246 0.8070790 0.8391381 0.8856353 0.9475069 0.9861732 1.0671806 1.0843460 1.0924838 1.1106488 1.1718325 1.2469204 1.3144491 1.3298822 1.3607464 1.4647194 1.5388113 1.5596255 1.5853863 1.6786802 1.7289753 1.7469677 1.8000955 1.8029205 1.8812035 1.9114478 1.9419365 1.9830407 1.9891080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.40000 71 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991613 -3.4983595 -3.4982694 -3.4950895 -3.4950015 -3.4917551 -3.4910413 -2.6570013 -2.6568995 -2.6568866 -2.6567838 -2.6543481 -2.6542049 -1.2931735 -1.2930108 -1.2928527 -1.2928281 -1.2923395 -1.2922982 -1.2921372 -1.2920852 -1.2911854 -1.2911132 -0.2566365 -0.2081581 0.0796562 0.1086613 0.2152131 0.2354001 0.2389772 0.2685912 0.2971071 0.3086996 0.3396843 0.3484272 0.3550494 0.3618863 0.4485241 0.5287700 0.5470847 0.6193730 0.6766162 0.7658885 0.7853351 0.8122544 0.8920253 0.9302529 0.9932736 1.0646415 1.1018256 1.1249545 1.1251712 1.1580193 1.2429646 1.2683550 1.3672818 1.4097503 1.4770145 1.5095215 1.5340172 1.6310481 1.6515739 1.7091597 1.7310443 1.7839285 1.7972105 1.8622815 1.8962816 1.9140329 1.9894495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.32000 0.46667 72 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991613 -3.4983591 -3.4982694 -3.4950893 -3.4950015 -3.4917564 -3.4910415 -2.6570012 -2.6568995 -2.6568866 -2.6567838 -2.6543476 -2.6542056 -1.2931671 -1.2930095 -1.2928450 -1.2928059 -1.2923329 -1.2923114 -1.2921266 -1.2921041 -1.2911940 -1.2911341 -0.2529272 -0.2127319 0.0806938 0.1041005 0.2211811 0.2351940 0.2404632 0.2685365 0.2973261 0.3070824 0.3376587 0.3484735 0.3550573 0.3619098 0.4665971 0.5093409 0.5511682 0.6136957 0.7041307 0.7494475 0.7704823 0.8035198 0.9018833 0.9149563 0.9985041 1.0568564 1.1103770 1.1411513 1.1501349 1.1661181 1.2229748 1.2316093 1.4098158 1.4449851 1.4623337 1.4977768 1.5262451 1.6061966 1.6708793 1.6985020 1.7325663 1.7874538 1.7938165 1.8250786 1.8825529 1.9050047 1.9951596 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1154.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.00000 73 MATRIX SIZE 616 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991777 -5.0991629 -3.4980326 -3.4979297 -3.4954321 -3.4953310 -3.4916800 -3.4911138 -2.6570039 -2.6569116 -2.6568876 -2.6567946 -2.6543365 -2.6542119 -1.2931388 -1.2930317 -1.2928770 -1.2928417 -1.2923857 -1.2922887 -1.2922271 -1.2920613 -1.2911491 -1.2911160 -0.2639094 -0.1789097 0.1040328 0.1310475 0.1378219 0.2192972 0.2425154 0.2770662 0.2875111 0.3341815 0.3383539 0.3389744 0.3488692 0.3549480 0.4322993 0.4393597 0.5372765 0.6526457 0.7317976 0.7942383 0.8512463 0.9120071 0.9214578 0.9419475 0.9963745 1.0092710 1.0218760 1.1102512 1.1112268 1.1538673 1.1611279 1.2449706 1.2634385 1.3390707 1.5463004 1.5717977 1.6217174 1.6847921 1.7483626 1.7605633 1.7864988 1.8295376 1.8499373 1.8581480 1.8975310 1.9004293 1.9029718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.36000 0.06667 74 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991777 -5.0991629 -3.4980324 -3.4979292 -3.4954321 -3.4953313 -3.4916795 -3.4911124 -2.6570039 -2.6569116 -2.6568878 -2.6567944 -2.6543362 -2.6542117 -1.2931393 -1.2930287 -1.2928743 -1.2928533 -1.2923775 -1.2922918 -1.2921989 -1.2920797 -1.2911375 -1.2910963 -0.2632108 -0.1797295 0.0977903 0.1293101 0.1456649 0.2205077 0.2424274 0.2770175 0.2876170 0.3305710 0.3389787 0.3412356 0.3488765 0.3549185 0.4217584 0.4546854 0.5381660 0.6516354 0.7281185 0.7891154 0.8475542 0.9073980 0.9216646 0.9596893 0.9764821 0.9916911 1.0507825 1.0778082 1.1508260 1.1552009 1.1686654 1.2269699 1.2736209 1.3522807 1.5470996 1.5506688 1.6060729 1.6977109 1.7417956 1.7737100 1.7849564 1.7965592 1.8411889 1.8933129 1.8935043 1.9081032 1.9201833 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2635.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2371.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 596.671 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.36000 0.13333 75 MATRIX SIZE 619 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991778 -5.0991629 -3.4980329 -3.4979295 -3.4954324 -3.4953317 -3.4916807 -3.4911131 -2.6570040 -2.6569120 -2.6568878 -2.6567946 -2.6543355 -2.6542130 -1.2931395 -1.2930283 -1.2928917 -1.2928681 -1.2924057 -1.2923084 -1.2921962 -1.2921007 -1.2911593 -1.2911127 -0.2611492 -0.1821517 0.0871140 0.1238854 0.1616493 0.2237184 0.2421671 0.2768790 0.2879074 0.3253501 0.3389959 0.3435807 0.3489656 0.3548418 0.4147429 0.4763933 0.5407916 0.6486030 0.7153246 0.7797773 0.8408194 0.8908364 0.9321513 0.9449263 0.9735343 0.9937603 1.0562260 1.0786908 1.1502020 1.1889304 1.1993677 1.2128994 1.2739056 1.3877003 1.4985072 1.5623785 1.5715665 1.6830065 1.7352776 1.7689058 1.7781337 1.8145841 1.8346458 1.8953068 1.9002433 1.9267089 1.9657182 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) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2660.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.872 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.36000 0.20000 76 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991778 -5.0991629 -3.4980330 -3.4979298 -3.4954324 -3.4953318 -3.4916813 -3.4911140 -2.6570040 -2.6569122 -2.6568877 -2.6567948 -2.6543345 -2.6542140 -1.2931379 -1.2930284 -1.2928927 -1.2928703 -1.2924037 -1.2923144 -1.2921939 -1.2920983 -1.2911401 -1.2911321 -0.2578333 -0.1860438 0.0777852 0.1160384 0.1793001 0.2280094 0.2417896 0.2767026 0.2883125 0.3201867 0.3390283 0.3427484 0.3493006 0.3547870 0.4156754 0.5001316 0.5450126 0.6436308 0.6932113 0.7743678 0.8327544 0.8787746 0.8930792 0.9579789 0.9588479 1.0252372 1.0534488 1.0884891 1.1478520 1.2135227 1.2177821 1.2514774 1.2670969 1.4328294 1.4449787 1.5333481 1.5790570 1.6350171 1.7165242 1.7545242 1.7830937 1.8366969 1.8577305 1.8882066 1.8962425 1.9292054 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.36000 0.26667 77 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991778 -5.0991629 -3.4980327 -3.4979291 -3.4954334 -3.4953318 -3.4916809 -3.4911137 -2.6570044 -2.6569126 -2.6568875 -2.6567947 -2.6543332 -2.6542149 -1.2931436 -1.2930080 -1.2929012 -1.2928512 -1.2924043 -1.2923161 -1.2921469 -1.2920830 -1.2911351 -1.2911011 -0.2534752 -0.1911268 0.0711911 0.1070822 0.1962384 0.2324380 0.2413654 0.2765350 0.2887484 0.3153698 0.3390724 0.3392986 0.3495832 0.3547904 0.4246618 0.5229393 0.5505488 0.6370276 0.6682808 0.7733447 0.8207270 0.8543190 0.8718762 0.9395797 0.9671671 1.0617216 1.0666507 1.0800663 1.1548578 1.2286148 1.2514029 1.2521949 1.3082851 1.3912722 1.4700791 1.5104073 1.5817175 1.5931196 1.6922906 1.7516605 1.7878590 1.8234671 1.8409035 1.8697576 1.9385527 1.9404832 1.9849186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 614.079 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.103 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.36000 0.33333 78 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991778 -5.0991629 -3.4980326 -3.4979284 -3.4954334 -3.4953317 -3.4916809 -3.4911147 -2.6570045 -2.6569128 -2.6568871 -2.6567948 -2.6543321 -2.6542162 -1.2931364 -1.2930040 -1.2928993 -1.2928491 -1.2924061 -1.2923351 -1.2921365 -1.2920868 -1.2911595 -1.2911045 -0.2484652 -0.1968911 0.0675697 0.0981819 0.2109590 0.2361824 0.2409637 0.2763943 0.2891344 0.3111796 0.3349587 0.3391152 0.3497448 0.3548196 0.4402949 0.5377465 0.5568644 0.6294939 0.6515263 0.7734343 0.7969260 0.8287175 0.8701129 0.9216386 0.9722363 1.0571118 1.0970101 1.1012076 1.1666260 1.2336123 1.2479355 1.2897952 1.3395857 1.3583658 1.4698212 1.5259209 1.5287437 1.6044269 1.6885242 1.7427464 1.7764533 1.7925984 1.8279582 1.8635366 1.8983566 1.9690348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 714.252 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.40000 79 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991778 -5.0991629 -3.4980315 -3.4979283 -3.4954335 -3.4953317 -3.4916809 -3.4911137 -2.6570041 -2.6569129 -2.6568869 -2.6567949 -2.6543310 -2.6542172 -1.2931313 -1.2929850 -1.2928854 -1.2928443 -1.2923664 -1.2923235 -1.2921339 -1.2920887 -1.2911583 -1.2910891 -0.2435530 -0.2024334 0.0665452 0.0905153 0.2222352 0.2385710 0.2406555 0.2762985 0.2894178 0.3079795 0.3312252 0.3391465 0.3498554 0.3548408 0.4607855 0.5341925 0.5629679 0.6223190 0.6555581 0.7537408 0.7831788 0.8164286 0.8731107 0.9053452 0.9778728 1.0399884 1.1232419 1.1431441 1.1805308 1.2215766 1.2502578 1.2852974 1.3349628 1.3974382 1.4775049 1.4786024 1.5230675 1.6324917 1.6905894 1.7156314 1.7615455 1.7968832 1.8219253 1.8453358 1.8567983 1.9233721 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 668.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.36000 0.46667 80 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991778 -5.0991629 -3.4980310 -3.4979284 -3.4954340 -3.4953317 -3.4916817 -3.4911139 -2.6570043 -2.6569129 -2.6568870 -2.6567950 -2.6543308 -2.6542177 -1.2931358 -1.2929868 -1.2928866 -1.2928728 -1.2923772 -1.2923389 -1.2921351 -1.2921082 -1.2911648 -1.2911112 -0.2401810 -0.2061642 0.0669605 0.0856636 0.2287926 0.2393181 0.2404835 0.2762467 0.2895626 0.3062052 0.3290924 0.3391607 0.3499053 0.3548482 0.4828116 0.5165393 0.5670586 0.6175974 0.6771952 0.7198449 0.7850640 0.8097190 0.8802272 0.8915626 0.9830908 1.0284071 1.1410777 1.1859989 1.1954040 1.2106824 1.2389839 1.2427760 1.3770471 1.4244338 1.4296613 1.4751903 1.5394555 1.6183553 1.6984213 1.7349407 1.7537845 1.7927966 1.7996216 1.8223184 1.8525871 1.8942715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.00000 81 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991646 -3.4976827 -3.4975693 -3.4957939 -3.4956823 -3.4916015 -3.4911911 -2.6570024 -2.6569357 -2.6568741 -2.6568067 -2.6543174 -2.6542272 -1.2930882 -1.2930041 -1.2928626 -1.2928606 -1.2923503 -1.2923207 -1.2921914 -1.2920763 -1.2911249 -1.2910980 -0.2483464 -0.1840343 0.0939968 0.1174364 0.1550005 0.2176525 0.2478660 0.2804491 0.2852376 0.3298978 0.3361810 0.3361897 0.3454652 0.3481434 0.4209161 0.4238258 0.5543422 0.6397004 0.7460540 0.8021368 0.8697195 0.9044867 0.9168895 0.9626432 0.9788488 0.9861916 0.9971911 1.1176548 1.1256962 1.1273073 1.1897134 1.2417141 1.2671633 1.3726678 1.5982866 1.6137082 1.6236000 1.6950863 1.6965776 1.7325948 1.7912443 1.8265610 1.8400354 1.8558401 1.8628117 1.9024768 1.9639259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.06667 82 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991646 -3.4976825 -3.4975688 -3.4957947 -3.4956829 -3.4916011 -3.4911896 -2.6570029 -2.6569359 -2.6568745 -2.6568065 -2.6543172 -2.6542269 -1.2930924 -1.2930106 -1.2928916 -1.2928722 -1.2923700 -1.2923231 -1.2921776 -1.2920968 -1.2911166 -1.2910869 -0.2477243 -0.1844887 0.0896880 0.1152015 0.1606387 0.2191070 0.2477974 0.2804887 0.2852221 0.3298918 0.3315420 0.3393085 0.3453852 0.3481249 0.4132372 0.4375581 0.5551849 0.6392850 0.7431941 0.7984420 0.8565535 0.9070832 0.9211268 0.9509986 0.9637105 0.9857105 1.0289502 1.0894023 1.1336020 1.1626980 1.1800247 1.2372579 1.2876091 1.3730125 1.5719145 1.6149286 1.6165513 1.6817051 1.6982272 1.7384682 1.7747144 1.8229257 1.8561260 1.8699221 1.8715572 1.9262276 1.9624122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.13333 83 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991646 -3.4976824 -3.4975682 -3.4957948 -3.4956829 -3.4916015 -3.4911896 -2.6570029 -2.6569362 -2.6568744 -2.6568064 -2.6543167 -2.6542276 -1.2930916 -1.2929781 -1.2928907 -1.2928563 -1.2923996 -1.2923269 -1.2921679 -1.2920886 -1.2911165 -1.2910885 -0.2458929 -0.1858588 0.0803882 0.1090991 0.1738018 0.2229466 0.2476012 0.2806145 0.2851754 0.3263117 0.3298882 0.3397698 0.3450964 0.3481250 0.4118500 0.4571593 0.5576704 0.6379729 0.7321514 0.7899139 0.8412005 0.8904123 0.9097638 0.9448363 0.9518536 1.0114184 1.0562579 1.0697510 1.1546069 1.1614649 1.2099279 1.2401160 1.3146369 1.3810524 1.5218067 1.5880202 1.6225351 1.6594575 1.6679686 1.7350947 1.7950519 1.8048274 1.8656329 1.9028488 1.9308972 1.9508794 1.9602515 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 629.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.183 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.20000 84 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991646 -3.4976823 -3.4975684 -3.4957959 -3.4956834 -3.4916028 -3.4911906 -2.6570031 -2.6569366 -2.6568742 -2.6568066 -2.6543160 -2.6542287 -1.2930954 -1.2929887 -1.2928978 -1.2928555 -1.2924086 -1.2923394 -1.2921649 -1.2921007 -1.2911189 -1.2911122 -0.2429630 -0.1881451 0.0707192 0.1005234 0.1894863 0.2280184 0.2473122 0.2808097 0.2850794 0.3210512 0.3298770 0.3371383 0.3449318 0.3481467 0.4184533 0.4800055 0.5616484 0.6356208 0.7100690 0.7836300 0.8287326 0.8710944 0.8757211 0.9345036 0.9590140 1.0445009 1.0635400 1.0684048 1.1633504 1.1841162 1.2369867 1.2692291 1.3211168 1.4110510 1.4674171 1.5519840 1.6056183 1.6231935 1.6608113 1.7278231 1.7749091 1.8369208 1.8949976 1.9196381 1.9460434 1.9492208 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.183 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.26667 85 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991646 -3.4976828 -3.4975687 -3.4957959 -3.4956833 -3.4916023 -3.4911909 -2.6570034 -2.6569368 -2.6568742 -2.6568067 -2.6543151 -2.6542292 -1.2930965 -1.2929903 -1.2929176 -1.2928624 -1.2924189 -1.2923412 -1.2921343 -1.2920943 -1.2911094 -1.2910846 -0.2391420 -0.1912809 0.0628749 0.0909561 0.2048950 0.2331909 0.2469830 0.2810632 0.2849462 0.3161165 0.3298693 0.3327156 0.3449541 0.3481695 0.4319857 0.5042594 0.5668265 0.6321402 0.6816505 0.7798841 0.8091056 0.8441675 0.8652127 0.9162463 0.9623118 1.0499812 1.0814798 1.0873794 1.1839385 1.2190764 1.2475437 1.3115295 1.3202356 1.4130793 1.4496698 1.5222272 1.5507374 1.6071749 1.6615490 1.7332863 1.7600828 1.8499613 1.8593227 1.9282715 1.9576343 1.9653201 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 635.541 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.545 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.33333 86 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991646 -3.4976820 -3.4975683 -3.4957965 -3.4956835 -3.4916031 -3.4911911 -2.6570035 -2.6569369 -2.6568741 -2.6568068 -2.6543141 -2.6542302 -1.2930973 -1.2929915 -1.2929177 -1.2928836 -1.2924158 -1.2923390 -1.2921428 -1.2920976 -1.2911401 -1.2910811 -0.2347934 -0.1950322 0.0577003 0.0816880 0.2183911 0.2375279 0.2466745 0.2813379 0.2847782 0.3118008 0.3281175 0.3298610 0.3450119 0.3481784 0.4509957 0.5258846 0.5727025 0.6277054 0.6556329 0.7612088 0.7943342 0.8313800 0.8596018 0.8990324 0.9625176 1.0310517 1.1157770 1.1214528 1.2082775 1.2576476 1.2578414 1.2996873 1.3603095 1.3646610 1.4665982 1.4970848 1.5178388 1.5950519 1.6667048 1.7345102 1.7609683 1.7987616 1.8574921 1.8997948 1.9249029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 614.079 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.069 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.40000 87 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991646 -3.4976817 -3.4975678 -3.4957964 -3.4956833 -3.4916026 -3.4911909 -2.6570036 -2.6569371 -2.6568738 -2.6568069 -2.6543135 -2.6542308 -1.2930856 -1.2929830 -1.2929127 -1.2928874 -1.2924064 -1.2923465 -1.2921371 -1.2920909 -1.2911346 -1.2910833 -0.2305763 -0.1988228 0.0552703 0.0739083 0.2288876 0.2402244 0.2464374 0.2815892 0.2846142 0.3085042 0.3244157 0.3298584 0.3450621 0.3481833 0.4740127 0.5352263 0.5783658 0.6230337 0.6441553 0.7257119 0.7958044 0.8227747 0.8589927 0.8840002 0.9646232 1.0136966 1.1447666 1.1639536 1.2286539 1.2642524 1.2864513 1.2932599 1.3153743 1.3934494 1.4454244 1.4656719 1.5246989 1.6180722 1.6694548 1.7137766 1.7516349 1.7835873 1.8390460 1.8633474 1.9178521 1.9644575 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.183 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.46667 88 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991754 -5.0991647 -3.4976821 -3.4975681 -3.4957964 -3.4956823 -3.4916030 -3.4911913 -2.6570037 -2.6569373 -2.6568736 -2.6568067 -2.6543134 -2.6542312 -1.2930861 -1.2929681 -1.2929178 -1.2928903 -1.2924144 -1.2923718 -1.2921268 -1.2920995 -1.2911335 -1.2910929 -0.2277064 -0.2014750 0.0548302 0.0690843 0.2354358 0.2407314 0.2463052 0.2817451 0.2845053 0.3066718 0.3223446 0.3298542 0.3450891 0.3481877 0.4983837 0.5246917 0.5821765 0.6197114 0.6552548 0.6920431 0.7996098 0.8165599 0.8629839 0.8720946 0.9681505 1.0020980 1.1651402 1.2080880 1.2422630 1.2577088 1.2630181 1.2764107 1.3460157 1.3969741 1.4112811 1.4495328 1.5542486 1.6225597 1.6810025 1.7041118 1.7337979 1.7692513 1.8167064 1.8670211 1.9131441 1.9358561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 926.145 Mflops Seclr4(Backtransform (CPU)) : 0.040 166.204 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.44000 0.00000 89 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991665 -3.4973160 -3.4971938 -3.4961707 -3.4960503 -3.4915201 -3.4912718 -2.6569979 -2.6569572 -2.6568604 -2.6568191 -2.6542983 -2.6542438 -1.2930348 -1.2929563 -1.2928850 -1.2928637 -1.2923648 -1.2923470 -1.2921789 -1.2920812 -1.2911060 -1.2910868 -0.2326532 -0.1924368 0.0893719 0.1052476 0.1725089 0.2124429 0.2536917 0.2734208 0.2937965 0.3207753 0.3341402 0.3372241 0.3427358 0.3432225 0.4131081 0.4138280 0.5720120 0.6244599 0.7613930 0.8008024 0.8900813 0.9080269 0.9183069 0.9515109 0.9616119 0.9703953 0.9984396 1.0914480 1.1298780 1.1454899 1.1865091 1.2207134 1.3169377 1.4193900 1.5789025 1.6262444 1.6457885 1.6977283 1.7008502 1.7148998 1.7715732 1.8042954 1.8166720 1.8580753 1.8915246 1.9208306 1.9558009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.438 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.44000 0.06667 90 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4973154 -3.4971933 -3.4961712 -3.4960507 -3.4915198 -3.4912701 -2.6569980 -2.6569572 -2.6568605 -2.6568189 -2.6542982 -2.6542434 -1.2930363 -1.2929628 -1.2928773 -1.2928608 -1.2923655 -1.2923443 -1.2921471 -1.2920974 -1.2910968 -1.2910698 -0.2321394 -0.1925591 0.0858391 0.1027442 0.1768189 0.2143415 0.2536487 0.2734466 0.2937743 0.3207632 0.3319529 0.3372343 0.3425264 0.3431711 0.4095831 0.4244912 0.5727659 0.6245037 0.7593222 0.7990648 0.8658997 0.9103045 0.9249719 0.9334868 0.9459853 1.0029207 1.0092801 1.0998296 1.1042968 1.1592448 1.1869319 1.2442069 1.3209271 1.4175692 1.5780342 1.5983028 1.6407138 1.6801681 1.6824221 1.7198937 1.7807848 1.7964428 1.8433517 1.8766659 1.9133134 1.9222963 1.9641109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.44000 0.13333 91 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991665 -3.4973155 -3.4971942 -3.4961714 -3.4960508 -3.4915198 -3.4912701 -2.6569982 -2.6569575 -2.6568606 -2.6568192 -2.6542978 -2.6542437 -1.2930528 -1.2929855 -1.2929145 -1.2928652 -1.2923821 -1.2923445 -1.2921503 -1.2921000 -1.2910950 -1.2910797 -0.2306347 -0.1929566 0.0773961 0.0960272 0.1875050 0.2193003 0.2535141 0.2735221 0.2936972 0.3207337 0.3275572 0.3356793 0.3420031 0.3429236 0.4136331 0.4411181 0.5749702 0.6245508 0.7504869 0.7936999 0.8406410 0.8865464 0.8941505 0.9318724 0.9580026 1.0300362 1.0348394 1.0846780 1.1217183 1.1428730 1.2301571 1.2753425 1.3356219 1.4132193 1.5469140 1.5744211 1.6234745 1.6308531 1.6523482 1.7208573 1.7712948 1.8278154 1.9036663 1.9191455 1.9277911 1.9440798 1.9898967 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.44000 0.20000 92 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991666 -3.4973157 -3.4971945 -3.4961713 -3.4960510 -3.4915211 -3.4912716 -2.6569981 -2.6569579 -2.6568606 -2.6568193 -2.6542977 -2.6542446 -1.2930564 -1.2929824 -1.2929139 -1.2928611 -1.2924182 -1.2923610 -1.2921605 -1.2921361 -1.2911221 -1.2911072 -0.2282525 -0.1937056 0.0675802 0.0868390 0.2008076 0.2257929 0.2533136 0.2736326 0.2935784 0.3206897 0.3225820 0.3320292 0.3415192 0.3428048 0.4248748 0.4620245 0.5784632 0.6243938 0.7297911 0.7857602 0.8219646 0.8542353 0.8778612 0.9142197 0.9691997 1.0363601 1.0675001 1.0855875 1.1464086 1.1519734 1.2766766 1.2986335 1.3595549 1.4125549 1.4918247 1.5615255 1.5754160 1.6040608 1.6222080 1.7064693 1.7729794 1.8785258 1.9413402 1.9450771 1.9639697 1.9659592 1.9878895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 614.079 Mflops Seclr4(Backtransform (CPU)) : 0.010 656.689 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.26667 93 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991665 -3.4973149 -3.4971945 -3.4961715 -3.4960510 -3.4915209 -3.4912711 -2.6569982 -2.6569579 -2.6568605 -2.6568194 -2.6542967 -2.6542446 -1.2930540 -1.2929812 -1.2929175 -1.2928847 -1.2924112 -1.2923520 -1.2921258 -1.2921051 -1.2910878 -1.2910711 -0.2251948 -0.1948854 0.0587246 0.0769117 0.2140855 0.2323870 0.2530896 0.2737628 0.2934475 0.3177307 0.3206455 0.3273799 0.3412986 0.3427534 0.4419416 0.4858319 0.5829481 0.6237610 0.6998680 0.7682183 0.8076100 0.8380478 0.8644868 0.8964289 0.9668863 1.0238317 1.1043923 1.1066349 1.1704937 1.1874877 1.3016820 1.3362932 1.3672188 1.4310909 1.4370001 1.5200953 1.5386764 1.5906302 1.6006918 1.6867507 1.7931966 1.8832315 1.9081010 1.9503829 1.9735490 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 626.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.615 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.44000 0.33333 94 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991665 -3.4973148 -3.4971944 -3.4961719 -3.4960512 -3.4915215 -3.4912719 -2.6569984 -2.6569582 -2.6568604 -2.6568196 -2.6542963 -2.6542456 -1.2930570 -1.2929838 -1.2929203 -1.2928870 -1.2924124 -1.2923775 -1.2921341 -1.2921210 -1.2911253 -1.2910748 -0.2217883 -0.1964981 0.0520591 0.0676352 0.2257294 0.2379955 0.2528763 0.2738855 0.2933186 0.3134313 0.3206003 0.3228770 0.3411999 0.3427254 0.4635393 0.5101604 0.5879419 0.6224560 0.6686643 0.7353300 0.8051337 0.8313167 0.8553175 0.8803175 0.9611156 1.0062222 1.1366690 1.1444495 1.2005307 1.2266349 1.3128344 1.3573986 1.3782958 1.3836711 1.4485536 1.4662388 1.5283781 1.5756770 1.6034926 1.6703161 1.8105300 1.8233095 1.8864173 1.9203425 1.9792849 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 623.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.545 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.44000 0.40000 95 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991666 -3.4973154 -3.4971938 -3.4961720 -3.4960511 -3.4915220 -3.4912712 -2.6569988 -2.6569585 -2.6568602 -2.6568196 -2.6542960 -2.6542460 -1.2930583 -1.2929703 -1.2929383 -1.2928911 -1.2924319 -1.2923832 -1.2921384 -1.2920972 -1.2911123 -1.2910805 -0.2185646 -0.1983224 0.0480829 0.0601680 0.2347328 0.2417579 0.2527131 0.2739829 0.2932200 0.3101226 0.3193285 0.3205671 0.3411607 0.3427098 0.4881242 0.5291051 0.5926546 0.6206206 0.6450988 0.6991492 0.8081274 0.8264638 0.8509558 0.8670158 0.9579924 0.9903411 1.1667582 1.1871370 1.2265651 1.2678665 1.3211220 1.3330763 1.3437963 1.4015208 1.4144136 1.4431626 1.5356801 1.5977127 1.6102577 1.6616146 1.7506644 1.8048255 1.8629234 1.9277732 1.9739635 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.350 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.44000 0.46667 96 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991666 -3.4973162 -3.4971941 -3.4961719 -3.4960499 -3.4915215 -3.4912719 -2.6569991 -2.6569586 -2.6568601 -2.6568194 -2.6542959 -2.6542460 -1.2930492 -1.2929712 -1.2929344 -1.2929094 -1.2924433 -1.2924003 -1.2921279 -1.2920995 -1.2911095 -1.2910848 -0.2164181 -0.1997045 0.0465658 0.0557294 0.2403960 0.2429229 0.2526226 0.2740412 0.2931635 0.3082847 0.3173526 0.3205494 0.3411411 0.3427054 0.5126283 0.5309193 0.5957791 0.6190629 0.6413874 0.6677536 0.8122056 0.8221426 0.8514303 0.8574812 0.9582628 0.9799119 1.1878807 1.2318736 1.2407043 1.2777595 1.3181498 1.3264786 1.3332620 1.3655007 1.4112390 1.4263918 1.5571758 1.6083212 1.6348603 1.6720746 1.7048097 1.7464518 1.8829898 1.9321753 1.9697082 1.9890487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.00000 97 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969375 -3.4968123 -3.4965542 -3.4964287 -3.4914368 -3.4913544 -2.6569888 -2.6569752 -2.6568464 -2.6568331 -2.6542793 -2.6542614 -1.2930054 -1.2929915 -1.2928765 -1.2928624 -1.2923781 -1.2923623 -1.2921497 -1.2920867 -1.2910946 -1.2910917 -0.2175356 -0.2038374 0.0901885 0.0958073 0.1889030 0.2026908 0.2599461 0.2665545 0.3026371 0.3116652 0.3336897 0.3355036 0.3412435 0.3419514 0.4090610 0.4091179 0.5899403 0.6076293 0.7769068 0.7910372 0.9118212 0.9212708 0.9250674 0.9364424 0.9382774 0.9455511 1.0274680 1.0586301 1.1446775 1.1562295 1.1803516 1.1976013 1.3802696 1.4298258 1.5596206 1.6003962 1.6548175 1.6813303 1.7258958 1.7433100 1.7715932 1.7850780 1.8141037 1.8650850 1.8709450 1.8945581 1.9832798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.48000 0.06667 98 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969376 -3.4968120 -3.4965536 -3.4964292 -3.4914365 -3.4913530 -2.6569887 -2.6569752 -2.6568467 -2.6568329 -2.6542793 -2.6542610 -1.2930073 -1.2929819 -1.2928910 -1.2928709 -1.2923692 -1.2923557 -1.2921327 -1.2921135 -1.2910847 -1.2910793 -0.2171742 -0.2036856 0.0870859 0.0930214 0.1922385 0.2052256 0.2599221 0.2665513 0.3026161 0.3116436 0.3325938 0.3347149 0.3406952 0.3414463 0.4104590 0.4154788 0.5905389 0.6080033 0.7754879 0.7899213 0.8811730 0.9016482 0.9180668 0.9301483 0.9529559 0.9769303 1.0372848 1.0676286 1.1217058 1.1407950 1.2052586 1.2260269 1.3815404 1.4295086 1.5576809 1.5967099 1.6259057 1.6539145 1.7069021 1.7294661 1.7972549 1.8113468 1.8186930 1.8722415 1.8931240 1.9150105 1.9844204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.48000 0.13333 99 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969376 -3.4968120 -3.4965539 -3.4964292 -3.4914367 -3.4913530 -2.6569888 -2.6569754 -2.6568467 -2.6568330 -2.6542792 -2.6542610 -1.2930091 -1.2929848 -1.2928947 -1.2928912 -1.2923678 -1.2923615 -1.2921320 -1.2921163 -1.2910815 -1.2910759 -0.2161288 -0.2032686 0.0792425 0.0857274 0.2007391 0.2117860 0.2598521 0.2665510 0.3025524 0.3115964 0.3293668 0.3321449 0.3399646 0.3404177 0.4193165 0.4285033 0.5922835 0.6090509 0.7690049 0.7852398 0.8492218 0.8657673 0.9025140 0.9152432 0.9786190 1.0033307 1.0614781 1.0905733 1.1023748 1.1220295 1.2503433 1.2694005 1.3855261 1.4283569 1.5526942 1.5736763 1.5861244 1.6018298 1.6681326 1.6959698 1.8188570 1.8514248 1.8766777 1.8873836 1.9386631 1.9598435 1.9883672 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.48000 0.20000 100 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969369 -3.4968120 -3.4965538 -3.4964292 -3.4914373 -3.4913535 -2.6569889 -2.6569753 -2.6568467 -2.6568331 -2.6542791 -2.6542613 -1.2930035 -1.2929866 -1.2928973 -1.2928942 -1.2923645 -1.2923564 -1.2921381 -1.2921233 -1.2910994 -1.2910941 -0.2145139 -0.2026939 0.0694218 0.0761123 0.2115756 0.2202715 0.2597502 0.2665521 0.3024603 0.3115289 0.3248903 0.3280263 0.3395017 0.3398025 0.4343663 0.4467595 0.5949883 0.6105698 0.7511524 0.7720300 0.8271529 0.8396005 0.8853180 0.8976374 0.9872788 1.0103534 1.0933776 1.1047223 1.1216446 1.1253302 1.2988465 1.3133480 1.3927199 1.4260364 1.5180909 1.5460500 1.5465599 1.5706071 1.6272629 1.6594249 1.8374045 1.9077310 1.9094811 1.9372183 1.9734083 1.9897118 1.9982271 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) : 0.0 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2187.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 629.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.682 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.48000 0.26667 101 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969371 -3.4968121 -3.4965549 -3.4964297 -3.4914384 -3.4913542 -2.6569892 -2.6569759 -2.6568467 -2.6568331 -2.6542789 -2.6542615 -1.2930073 -1.2929941 -1.2929128 -1.2929083 -1.2924248 -1.2923790 -1.2921285 -1.2921257 -1.2910901 -1.2910849 -0.2125210 -0.2021203 0.0598310 0.0661580 0.2224814 0.2288520 0.2596307 0.2665508 0.3023466 0.3114476 0.3201707 0.3233506 0.3392116 0.3395650 0.4542976 0.4689887 0.5983389 0.6122351 0.7213634 0.7449248 0.8176498 0.8288199 0.8698253 0.8807190 0.9802828 1.0000059 1.1275401 1.1299156 1.1493333 1.1576910 1.3429721 1.3527739 1.4009936 1.4240935 1.4629181 1.4906884 1.5408204 1.5573585 1.5920152 1.6291580 1.8612435 1.9038077 1.9309913 1.9418906 1.9546167 1.9847067 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2063.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 647.512 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.156 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.48000 0.33333 102 MATRIX SIZE 628 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969381 -3.4968135 -3.4965550 -3.4964297 -3.4914384 -3.4913547 -2.6569897 -2.6569762 -2.6568469 -2.6568333 -2.6542788 -2.6542617 -1.2930381 -1.2930030 -1.2929516 -1.2929283 -1.2924323 -1.2924271 -1.2921436 -1.2921361 -1.2910957 -1.2910824 -0.2104167 -0.2017134 0.0518831 0.0573131 0.2319990 0.2362628 0.2595181 0.2665483 0.3022424 0.3113663 0.3158887 0.3189848 0.3390539 0.3394592 0.4778131 0.4935857 0.6018825 0.6136719 0.6874696 0.7101076 0.8164834 0.8259336 0.8576492 0.8662402 0.9691122 0.9849275 1.1585770 1.1698041 1.1805766 1.1972737 1.3676405 1.3897098 1.3973318 1.4092479 1.4256277 1.4368448 1.5411055 1.5580641 1.5709464 1.6089403 1.8359618 1.8536632 1.9009307 1.9664964 1.9742932 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2044.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 629.011 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.986 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.48000 0.40000 103 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969379 -3.4968130 -3.4965543 -3.4964295 -3.4914387 -3.4913550 -2.6569897 -2.6569762 -2.6568468 -2.6568330 -2.6542789 -2.6542620 -1.2930407 -1.2930032 -1.2929391 -1.2929119 -1.2924326 -1.2924292 -1.2921359 -1.2921150 -1.2911113 -1.2910928 -0.2085527 -0.2015747 0.0464078 0.0506236 0.2391785 0.2416030 0.2594373 0.2665528 0.3021673 0.3113124 0.3125665 0.3155767 0.3389726 0.3394110 0.5028277 0.5172065 0.6050184 0.6145702 0.6568037 0.6756763 0.8184754 0.8251046 0.8497267 0.8552893 0.9604068 0.9718443 1.1888290 1.2097069 1.2123971 1.2394687 1.3577512 1.3794084 1.3833054 1.3850520 1.4086934 1.4207817 1.5432060 1.5676130 1.5866929 1.6084771 1.7686956 1.7883686 1.9283619 1.9827286 1.9949070 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 636.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 215.025 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.48000 0.46667 104 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4969377 -3.4968123 -3.4965538 -3.4964280 -3.4914372 -3.4913543 -2.6569897 -2.6569761 -2.6568463 -2.6568324 -2.6542786 -2.6542618 -1.2930203 -1.2929708 -1.2929364 -1.2928945 -1.2924306 -1.2924159 -1.2921087 -1.2920983 -1.2910881 -1.2910676 -0.2073886 -0.2016269 0.0437366 0.0469260 0.2433530 0.2441470 0.2593946 0.2665598 0.3021306 0.3107194 0.3112880 0.3136822 0.3389418 0.3393922 0.5243876 0.5312688 0.6069697 0.6148840 0.6391104 0.6489953 0.8209252 0.8242221 0.8465480 0.8486889 0.9563730 0.9639150 1.2094644 1.2281377 1.2567961 1.2803927 1.3120496 1.3362518 1.3706098 1.3844825 1.4014855 1.4238563 1.5420253 1.5681723 1.6266841 1.6412349 1.7121070 1.7269250 1.9529586 1.9868812 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 623.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.00000 105 MATRIX SIZE 616 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991902 -5.0991560 -3.4997348 -3.4996161 -3.4937275 -3.4936153 -3.4920612 -3.4907454 -2.6569591 -2.6569547 -2.6567436 -2.6567388 -2.6544359 -2.6541476 -1.2935530 -1.2933279 -1.2928255 -1.2925784 -1.2923270 -1.2923083 -1.2919758 -1.2919603 -1.2913633 -1.2913331 -0.3391013 -0.1904082 0.0533757 0.1612452 0.2169857 0.2205184 0.2378240 0.3149450 0.3193493 0.3253007 0.3407765 0.3928746 0.3990093 0.4003430 0.4410114 0.5443613 0.6302735 0.6618701 0.7095641 0.7320217 0.7388777 0.8137332 0.8206114 0.8233595 1.0010699 1.0151888 1.1105660 1.1231612 1.1775660 1.2258452 1.2497617 1.2631390 1.3201249 1.3656352 1.5040247 1.5141558 1.5198190 1.5238154 1.5893612 1.6048773 1.6261861 1.6519881 1.7252624 1.7455358 1.7456718 1.8721490 1.9717476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.04000 0.06667 106 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991902 -5.0991559 -3.4997344 -3.4996170 -3.4937275 -3.4936140 -3.4920610 -3.4907454 -2.6569586 -2.6569547 -2.6567438 -2.6567387 -2.6544355 -2.6541481 -1.2935534 -1.2933243 -1.2928153 -1.2925803 -1.2922981 -1.2922969 -1.2920059 -1.2919671 -1.2913767 -1.2913226 -0.3382295 -0.1929348 0.0562764 0.1614954 0.2167155 0.2202294 0.2378284 0.3154346 0.3195630 0.3260791 0.3408850 0.3928745 0.3997059 0.4008423 0.4411818 0.5360381 0.6352125 0.6554494 0.7052631 0.7326653 0.7384850 0.8162763 0.8274000 0.8278332 0.9759118 1.0462143 1.1145647 1.1242437 1.1782297 1.2165331 1.2399349 1.2750068 1.3121651 1.3625455 1.4911289 1.4974064 1.5166853 1.5324768 1.5875269 1.6209428 1.6321616 1.6734008 1.7198349 1.7390126 1.7490876 1.8787059 1.9899057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.04000 0.13333 107 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991902 -5.0991559 -3.4997336 -3.4996167 -3.4937277 -3.4936140 -3.4920597 -3.4907473 -2.6569581 -2.6569544 -2.6567439 -2.6567388 -2.6544337 -2.6541501 -1.2935300 -1.2933191 -1.2928116 -1.2925935 -1.2922785 -1.2922771 -1.2920244 -1.2919702 -1.2913542 -1.2913386 -0.3356483 -0.1999954 0.0643194 0.1622375 0.2159619 0.2194590 0.2378171 0.3167839 0.3203029 0.3282893 0.3411716 0.3928740 0.4017594 0.4022945 0.4417318 0.5165699 0.6400325 0.6408161 0.6998167 0.7326497 0.7373345 0.8170901 0.8446456 0.8448404 0.9547764 1.0838802 1.1260653 1.1274199 1.1796612 1.1956120 1.2282186 1.2895207 1.2919310 1.3524906 1.4576116 1.4609526 1.5279289 1.5551003 1.5899746 1.6218016 1.6489978 1.7048824 1.7327223 1.7390287 1.7557074 1.8930481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.04000 0.20000 108 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991903 -5.0991559 -3.4997350 -3.4996169 -3.4937276 -3.4936143 -3.4920600 -3.4907489 -2.6569581 -2.6569542 -2.6567443 -2.6567395 -2.6544317 -2.6541529 -1.2935302 -1.2933278 -1.2928115 -1.2926208 -1.2922943 -1.2922763 -1.2920480 -1.2920466 -1.2913579 -1.2913448 -0.3314730 -0.2103064 0.0758018 0.1634259 0.2148825 0.2183589 0.2378048 0.3187243 0.3216242 0.3317880 0.3416066 0.3928724 0.4045304 0.4050259 0.4427041 0.4928104 0.6213305 0.6343404 0.7040145 0.7305520 0.7357069 0.8162228 0.8628744 0.8723593 0.9483102 1.1080007 1.1323889 1.1436096 1.1792965 1.1807620 1.2179764 1.2675375 1.3001591 1.3364736 1.4180407 1.4290181 1.5488564 1.5766256 1.5951182 1.5974120 1.6657106 1.7047688 1.7649529 1.7785811 1.7838836 1.9021766 1.9665107 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 577.148 Mflops Seclr4(Backtransform (CPU)) : 0.020 346.254 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.04000 0.26667 109 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991903 -5.0991559 -3.4997353 -3.4996168 -3.4937270 -3.4936145 -3.4920590 -3.4907493 -2.6569579 -2.6569536 -2.6567446 -2.6567401 -2.6544289 -2.6541555 -1.2935235 -1.2933272 -1.2928058 -1.2926426 -1.2922662 -1.2922476 -1.2920821 -1.2920436 -1.2913530 -1.2913010 -0.3259438 -0.2223175 0.0885367 0.1649926 0.2137577 0.2171465 0.2377938 0.3208760 0.3234000 0.3367166 0.3421019 0.3928721 0.4072406 0.4091048 0.4441648 0.4681492 0.6028422 0.6192701 0.7125729 0.7270587 0.7348714 0.8151199 0.8786389 0.9056886 0.9590196 1.0970348 1.1380118 1.1646744 1.1697328 1.1787806 1.2253023 1.2509413 1.2970477 1.3268933 1.3826504 1.4032309 1.5377217 1.5761504 1.6011838 1.6283819 1.6562369 1.7242467 1.7805880 1.8307373 1.8333725 1.8867908 1.9256481 1.9875547 1.9902837 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 580.565 Mflops Seclr4(Backtransform (CPU)) : 0.010 703.795 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.04000 0.33333 110 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991903 -5.0991559 -3.4997355 -3.4996173 -3.4937276 -3.4936142 -3.4920588 -3.4907501 -2.6569576 -2.6569537 -2.6567451 -2.6567404 -2.6544265 -2.6541584 -1.2935399 -1.2933436 -1.2928010 -1.2926490 -1.2922502 -1.2922353 -1.2921008 -1.2920832 -1.2913511 -1.2913031 -0.3195394 -0.2344576 0.1002898 0.1667701 0.2128044 0.2160255 0.2377880 0.3228619 0.3252386 0.3425713 0.3434532 0.3928617 0.4099455 0.4129017 0.4448892 0.4460522 0.5866799 0.6033671 0.7162832 0.7233154 0.7369787 0.8141762 0.8955877 0.9426375 0.9805820 1.0696533 1.1384798 1.1437373 1.1706971 1.1859215 1.2510624 1.2524858 1.2793683 1.3340812 1.3527879 1.3854878 1.4920603 1.5951267 1.6160471 1.6378858 1.6696661 1.7496646 1.8002988 1.8375563 1.8542778 1.8735958 1.9321112 1.9581375 1.9765894 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) 68 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 605.388 Mflops Seclr4(Backtransform (CPU)) : 0.020 353.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.04000 0.40000 111 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991903 -5.0991559 -3.4997360 -3.4996181 -3.4937274 -3.4936140 -3.4920598 -3.4907503 -2.6569573 -2.6569534 -2.6567454 -2.6567407 -2.6544244 -2.6541608 -1.2935391 -1.2933385 -1.2927952 -1.2926632 -1.2922453 -1.2922409 -1.2921272 -1.2921043 -1.2913573 -1.2913185 -0.3132406 -0.2449727 0.1091507 0.1684305 0.2121692 0.2151808 0.2377831 0.3243609 0.3266983 0.3429287 0.3521209 0.3928707 0.4119721 0.4120980 0.4283769 0.4480182 0.5745310 0.5907118 0.7154820 0.7202785 0.7403519 0.8135228 0.9172446 0.9817849 0.9969391 1.0500696 1.1075163 1.1222977 1.1733104 1.2028655 1.2434692 1.2676106 1.2896102 1.3295531 1.3480978 1.3750375 1.4515863 1.5876819 1.6262701 1.6503840 1.7139092 1.7605878 1.7961516 1.8267711 1.8443712 1.8549377 1.9600995 1.9748033 1.9833830 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 605.388 Mflops Seclr4(Backtransform (CPU)) : 0.020 348.196 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.04000 0.46667 112 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991903 -5.0991559 -3.4997360 -3.4996181 -3.4937273 -3.4936140 -3.4920596 -3.4907504 -2.6569572 -2.6569534 -2.6567455 -2.6567409 -2.6544233 -2.6541621 -1.2935374 -1.2933425 -1.2927925 -1.2926770 -1.2922391 -1.2922377 -1.2921263 -1.2921153 -1.2913553 -1.2913206 -0.3089428 -0.2514905 0.1138543 0.1694739 0.2118766 0.2147294 0.2377796 0.3251637 0.3274935 0.3431227 0.3604867 0.3928698 0.4020372 0.4132796 0.4255462 0.4493452 0.5679289 0.5837119 0.7142196 0.7185973 0.7422808 0.8131935 0.9403727 0.9856042 1.0208310 1.0620806 1.0689182 1.0973285 1.1815196 1.2125485 1.2272533 1.2840823 1.3007507 1.3149795 1.3613331 1.3712746 1.4250518 1.5740982 1.6266551 1.6786087 1.7505411 1.7589901 1.7791741 1.8115192 1.8183266 1.8700835 1.9430807 1.9868720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.08000 0.00000 113 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991896 -5.0991562 -3.4997213 -3.4994884 -3.4938558 -3.4936292 -3.4920451 -3.4907604 -2.6569623 -2.6569520 -2.6567527 -2.6567405 -2.6544313 -2.6541496 -1.2935328 -1.2932947 -1.2928195 -1.2926156 -1.2922969 -1.2922692 -1.2920343 -1.2919622 -1.2913361 -1.2913145 -0.3360025 -0.1890438 0.0567944 0.1620734 0.2130854 0.2214182 0.2393810 0.3021313 0.3200923 0.3233271 0.3438616 0.3877040 0.3913187 0.3946706 0.4464254 0.5491740 0.6053149 0.6543243 0.7259766 0.7310374 0.7564100 0.8047115 0.8244827 0.8500844 1.0029733 1.0284648 1.0867041 1.1317813 1.1695480 1.2107782 1.2204882 1.2875419 1.3063533 1.3911225 1.4882274 1.4941198 1.5208880 1.5332758 1.5747363 1.6121768 1.6396747 1.6617089 1.7603506 1.7689899 1.7747855 1.8986277 1.9832399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.596 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.08000 0.06667 114 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991896 -5.0991562 -3.4997215 -3.4994879 -3.4938558 -3.4936292 -3.4920451 -3.4907604 -2.6569622 -2.6569519 -2.6567526 -2.6567407 -2.6544310 -2.6541503 -1.2935185 -1.2933013 -1.2928197 -1.2926031 -1.2923037 -1.2922878 -1.2920253 -1.2919746 -1.2913549 -1.2913129 -0.3351344 -0.1915123 0.0595581 0.1623744 0.2127552 0.2211326 0.2393714 0.3027568 0.3198388 0.3245794 0.3439909 0.3882647 0.3913190 0.3950649 0.4467320 0.5387632 0.6111474 0.6497243 0.7206071 0.7327125 0.7572643 0.8087728 0.8312959 0.8501903 0.9848309 1.0529000 1.0881192 1.1349929 1.1709115 1.1947804 1.2228606 1.2927966 1.3039565 1.3858848 1.4688869 1.4924025 1.5206222 1.5279900 1.5894593 1.6141862 1.6462945 1.6828376 1.7518279 1.7610610 1.7791865 1.9042317 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.08000 0.13333 115 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991897 -5.0991562 -3.4997219 -3.4994884 -3.4938560 -3.4936294 -3.4920440 -3.4907623 -2.6569620 -2.6569517 -2.6567532 -2.6567410 -2.6544294 -2.6541524 -1.2935318 -1.2933096 -1.2928159 -1.2926178 -1.2923187 -1.2922743 -1.2920518 -1.2919943 -1.2913415 -1.2913297 -0.3325643 -0.1984223 0.0672149 0.1632473 0.2118596 0.2203438 0.2393459 0.3044712 0.3198032 0.3275703 0.3443764 0.3899065 0.3913253 0.3962090 0.4476620 0.5171693 0.6134126 0.6421557 0.7134913 0.7339647 0.7586654 0.8183104 0.8476547 0.8518205 0.9685304 1.0852488 1.0933868 1.1426721 1.1712278 1.1753305 1.2147036 1.2932953 1.3073491 1.3716250 1.4347036 1.4709378 1.5175347 1.5467482 1.6001891 1.6246688 1.6615819 1.7158009 1.7441230 1.7584619 1.7883961 1.9156471 1.9782417 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.08000 0.20000 116 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991897 -5.0991562 -3.4997227 -3.4994885 -3.4938558 -3.4936292 -3.4920441 -3.4907639 -2.6569617 -2.6569514 -2.6567534 -2.6567416 -2.6544273 -2.6541552 -1.2935299 -1.2933047 -1.2928107 -1.2926437 -1.2922955 -1.2922718 -1.2920645 -1.2920425 -1.2913484 -1.2913386 -0.3284067 -0.2085398 0.0781258 0.1646097 0.2106597 0.2192290 0.2393148 0.3068819 0.3203525 0.3317191 0.3451495 0.3912823 0.3925679 0.3980270 0.4492488 0.4927908 0.6011249 0.6339073 0.7154335 0.7338470 0.7592083 0.8259935 0.8545819 0.8721954 0.9664827 1.0962219 1.1021568 1.1507219 1.1629525 1.1795806 1.2058854 1.2781299 1.3234675 1.3487612 1.3984878 1.4473999 1.5264858 1.5701272 1.6042178 1.6151079 1.6804940 1.7128320 1.7707627 1.7941714 1.8047574 1.9157161 1.9368311 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.08000 0.26667 117 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991897 -5.0991561 -3.4997227 -3.4994885 -3.4938554 -3.4936292 -3.4920433 -3.4907642 -2.6569613 -2.6569510 -2.6567537 -2.6567419 -2.6544245 -2.6541577 -1.2935191 -1.2933079 -1.2928023 -1.2926523 -1.2922655 -1.2922492 -1.2920778 -1.2920565 -1.2913485 -1.2912921 -0.3229006 -0.2203599 0.0901880 0.1662968 0.2095074 0.2180072 0.2392858 0.3094850 0.3213834 0.3365668 0.3467984 0.3912982 0.3957412 0.4003980 0.4514733 0.4684305 0.5838576 0.6196098 0.7223045 0.7355846 0.7588996 0.8293502 0.8602547 0.9027489 0.9783048 1.0766335 1.1080381 1.1564211 1.1651387 1.1748663 1.2216961 1.2688763 1.3166229 1.3413210 1.3673292 1.4285010 1.5435190 1.5566435 1.6147914 1.6206604 1.6751361 1.7259676 1.7996171 1.8319077 1.8392023 1.8971006 1.9036885 1.9672891 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 596.671 Mflops Seclr4(Backtransform (CPU)) : 0.010 689.690 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.08000 0.33333 118 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991897 -5.0991561 -3.4997226 -3.4994883 -3.4938559 -3.4936287 -3.4920434 -3.4907646 -2.6569609 -2.6569509 -2.6567541 -2.6567424 -2.6544221 -2.6541606 -1.2935113 -1.2933158 -1.2927960 -1.2926571 -1.2922697 -1.2922282 -1.2921056 -1.2920878 -1.2913434 -1.2912931 -0.3165220 -0.2323387 0.1012887 0.1680341 0.2087061 0.2168895 0.2392625 0.3118249 0.3226007 0.3405337 0.3510584 0.3912948 0.3987335 0.4030019 0.4453226 0.4544783 0.5674469 0.6037412 0.7227221 0.7429043 0.7581179 0.8302790 0.8720156 0.9381492 0.9943021 1.0481683 1.1169806 1.1363225 1.1545051 1.1845637 1.2490352 1.2689773 1.2907777 1.3454856 1.3577530 1.4147332 1.5099987 1.5747817 1.6143966 1.6546471 1.6570480 1.7480334 1.8102757 1.8310605 1.8591124 1.8803854 1.9311082 1.9437848 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.011 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.08000 0.40000 119 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991897 -5.0991562 -3.4997226 -3.4994881 -3.4938560 -3.4936294 -3.4920438 -3.4907651 -2.6569608 -2.6569507 -2.6567542 -2.6567426 -2.6544202 -2.6541628 -1.2935051 -1.2932823 -1.2927950 -1.2926704 -1.2922368 -1.2922148 -1.2921298 -1.2921021 -1.2913405 -1.2912986 -0.3102454 -0.2427384 0.1096551 0.1694661 0.2083748 0.2160458 0.2392410 0.3135771 0.3236473 0.3423456 0.3591364 0.3912993 0.4005872 0.4043103 0.4267043 0.4571142 0.5546148 0.5908022 0.7205690 0.7492497 0.7569688 0.8298717 0.8930244 0.9763040 0.9868469 1.0444858 1.0954957 1.1310573 1.1441297 1.1946148 1.2409014 1.2703657 1.3002928 1.3384194 1.3758384 1.4059081 1.4697439 1.5921028 1.6094634 1.6502929 1.6940761 1.7427947 1.8024615 1.8257052 1.8396289 1.8853243 1.9686802 1.9792570 1.9947138 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 735.431 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.704 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.46667 120 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991897 -5.0991562 -3.4997227 -3.4994888 -3.4938555 -3.4936294 -3.4920436 -3.4907654 -2.6569608 -2.6569507 -2.6567543 -2.6567428 -2.6544191 -2.6541641 -1.2935079 -1.2932924 -1.2927909 -1.2926785 -1.2922350 -1.2922237 -1.2921357 -1.2921142 -1.2913384 -1.2913014 -0.3059592 -0.2491977 0.1141060 0.1702701 0.2083400 0.2155932 0.2392345 0.3145150 0.3242517 0.3429554 0.3679836 0.3912986 0.3981560 0.4031919 0.4181645 0.4588970 0.5474748 0.5835746 0.7190481 0.7530159 0.7553631 0.8293380 0.9206518 0.9568633 1.0155150 1.0585929 1.0605259 1.1150754 1.1581128 1.1990523 1.2168541 1.2748575 1.3148194 1.3416807 1.3891347 1.4040287 1.4417307 1.5757448 1.6329136 1.6498784 1.7148678 1.7398243 1.7889798 1.7946920 1.8530765 1.8900902 1.9709845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.00000 121 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991887 -5.0991566 -3.4996611 -3.4993148 -3.4940288 -3.4936917 -3.4920187 -3.4907857 -2.6569676 -2.6569471 -2.6567669 -2.6567439 -2.6544242 -2.6541537 -1.2934743 -1.2932192 -1.2928038 -1.2926553 -1.2923133 -1.2922616 -1.2920683 -1.2919854 -1.2913205 -1.2912732 -0.3308727 -0.1869011 0.0624616 0.1629570 0.2067435 0.2227750 0.2420221 0.2832296 0.3204728 0.3212920 0.3460523 0.3757179 0.3878229 0.3887346 0.4542372 0.5500843 0.5735296 0.6540978 0.7227503 0.7375275 0.7865456 0.8012814 0.8328660 0.8862573 1.0065263 1.0417377 1.0510404 1.1493223 1.1671426 1.1712546 1.2088978 1.2777299 1.3100489 1.4178410 1.4673394 1.4774387 1.5157345 1.5433943 1.5605254 1.6422516 1.6547252 1.6840228 1.7978919 1.8000877 1.8210626 1.9363536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.06667 122 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991887 -5.0991566 -3.4996611 -3.4993158 -3.4940288 -3.4936919 -3.4920188 -3.4907864 -2.6569678 -2.6569471 -2.6567670 -2.6567442 -2.6544237 -2.6541545 -1.2934896 -1.2932433 -1.2928071 -1.2926467 -1.2923232 -1.2922780 -1.2920729 -1.2919868 -1.2913238 -1.2912894 -0.3300112 -0.1892712 0.0649726 0.1633685 0.2062851 0.2224948 0.2420034 0.2841352 0.3194753 0.3231087 0.3462958 0.3761351 0.3880921 0.3887324 0.4546844 0.5347461 0.5845376 0.6501555 0.7220040 0.7351898 0.7892436 0.8024992 0.8388725 0.8859914 0.9940345 1.0513456 1.0619366 1.1461370 1.1602319 1.1738290 1.2055800 1.2815953 1.3163968 1.4082882 1.4421772 1.4845924 1.5214438 1.5408325 1.5662840 1.6400664 1.6684092 1.7002598 1.7878911 1.7948060 1.8211290 1.9387582 1.9875661 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.13333 123 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991887 -5.0991566 -3.4996615 -3.4993157 -3.4940291 -3.4936919 -3.4920178 -3.4907877 -2.6569678 -2.6569471 -2.6567671 -2.6567445 -2.6544224 -2.6541561 -1.2934912 -1.2932473 -1.2928097 -1.2926654 -1.2923231 -1.2922793 -1.2920905 -1.2920134 -1.2913379 -1.2913035 -0.3274605 -0.1959238 0.0719175 0.1645505 0.2050829 0.2217383 0.2419499 0.2866348 0.3188386 0.3261135 0.3471252 0.3773828 0.3887140 0.3888961 0.4560244 0.5109820 0.5912878 0.6432800 0.7182727 0.7339661 0.7937495 0.8070199 0.8539631 0.8852779 0.9817681 1.0567323 1.0887456 1.1327880 1.1496647 1.1808864 1.2011825 1.2894861 1.3299805 1.3858802 1.4060070 1.4792495 1.5265920 1.5391099 1.5844622 1.6496772 1.6840477 1.7318359 1.7707076 1.7864082 1.8297701 1.9274371 1.9599162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.384 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.20000 124 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991887 -5.0991566 -3.4996616 -3.4993156 -3.4940287 -3.4936918 -3.4920171 -3.4907888 -2.6569674 -2.6569468 -2.6567675 -2.6567448 -2.6544200 -2.6541587 -1.2934855 -1.2932446 -1.2927910 -1.2926624 -1.2923049 -1.2922611 -1.2920739 -1.2920184 -1.2913283 -1.2912785 -0.3233342 -0.2057093 0.0817742 0.1662710 0.2036103 0.2206797 0.2418875 0.2901580 0.3187279 0.3297877 0.3488586 0.3794329 0.3887266 0.3901138 0.4582484 0.4869425 0.5828704 0.6352764 0.7214852 0.7336015 0.7960933 0.8135105 0.8754827 0.8834108 0.9817071 1.0651954 1.0815091 1.1357837 1.1457557 1.1744181 1.2169423 1.2905235 1.3470210 1.3585784 1.3714066 1.4696983 1.5220734 1.5539326 1.6037588 1.6474323 1.6968099 1.7363187 1.7731401 1.8161818 1.8411277 1.8932262 1.9519428 1.9842268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.593 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.26667 125 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991888 -5.0991566 -3.4996621 -3.4993156 -3.4940288 -3.4936916 -3.4920168 -3.4907892 -2.6569671 -2.6569466 -2.6567678 -2.6567452 -2.6544175 -2.6541613 -1.2934810 -1.2932488 -1.2927855 -1.2926785 -1.2922749 -1.2922487 -1.2920960 -1.2920522 -1.2913301 -1.2912636 -0.3178695 -0.2171987 0.0926119 0.1680979 0.2024980 0.2195185 0.2418241 0.2939637 0.3190036 0.3335545 0.3521911 0.3821419 0.3887288 0.3916462 0.4604703 0.4647757 0.5664940 0.6217104 0.7304989 0.7368176 0.7975121 0.8202096 0.8784294 0.9041799 0.9925350 1.0477096 1.0790288 1.1273570 1.1496426 1.1789986 1.2381372 1.2862568 1.3263597 1.3475959 1.3689315 1.4604155 1.5270189 1.5639866 1.6059904 1.6427536 1.6976915 1.7307613 1.7964649 1.8362355 1.8618987 1.8964806 1.9172525 1.9458088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.296 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.33333 126 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991888 -5.0991565 -3.4996620 -3.4993155 -3.4940289 -3.4936917 -3.4920169 -3.4907894 -2.6569668 -2.6569462 -2.6567682 -2.6567457 -2.6544150 -2.6541641 -1.2934799 -1.2932613 -1.2927763 -1.2926862 -1.2922672 -1.2922139 -1.2921178 -1.2920726 -1.2913301 -1.2912579 -0.3115369 -0.2288967 0.1025530 0.1694759 0.2022637 0.2184618 0.2417725 0.2973446 0.3194948 0.3365496 0.3580656 0.3851720 0.3887303 0.3932842 0.4422451 0.4653503 0.5491739 0.6061174 0.7286710 0.7514005 0.7989934 0.8316279 0.8734148 0.9369609 0.9950725 1.0257696 1.0932894 1.1073496 1.1508118 1.1804513 1.2510604 1.2737509 1.3120850 1.3451724 1.3898710 1.4518639 1.5287888 1.5525324 1.6218616 1.6371328 1.6839602 1.7349897 1.7931727 1.8406884 1.8684771 1.9111318 1.9255991 1.9438207 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.510 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.40000 127 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991888 -5.0991565 -3.4996624 -3.4993155 -3.4940289 -3.4936914 -3.4920179 -3.4907897 -2.6569666 -2.6569460 -2.6567685 -2.6567459 -2.6544131 -2.6541663 -1.2934721 -1.2932538 -1.2927691 -1.2926997 -1.2922449 -1.2922069 -1.2921387 -1.2921063 -1.2913308 -1.2912722 -0.3053010 -0.2390945 0.1100678 0.1700990 0.2028549 0.2176661 0.2417364 0.2997975 0.3199987 0.3383479 0.3665842 0.3878910 0.3887874 0.3946133 0.4235944 0.4689021 0.5348628 0.5931478 0.7263058 0.7608073 0.8002865 0.8503130 0.8719991 0.9622243 0.9723522 1.0394179 1.0740042 1.1201607 1.1412655 1.1809850 1.2399387 1.2491487 1.3316987 1.3619629 1.4100799 1.4449821 1.4958223 1.5692797 1.6048925 1.6596130 1.6810433 1.7144314 1.7868795 1.8224561 1.8679523 1.9237578 1.9596888 1.9888681 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.704 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.46667 128 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991888 -5.0991566 -3.4996625 -3.4993159 -3.4940290 -3.4936913 -3.4920176 -3.4907901 -2.6569666 -2.6569460 -2.6567686 -2.6567460 -2.6544122 -2.6541675 -1.2934736 -1.2932586 -1.2927716 -1.2927076 -1.2922417 -1.2922030 -1.2921654 -1.2921161 -1.2913277 -1.2912782 -0.3010371 -0.2454502 0.1140996 0.1702080 0.2035318 0.2172396 0.2417180 0.3010688 0.3203187 0.3391441 0.3752834 0.3886592 0.3901722 0.3943274 0.4105460 0.4712655 0.5266246 0.5858254 0.7248512 0.7645069 0.8009766 0.8594618 0.8907468 0.9249349 1.0077207 1.0421247 1.0558522 1.1179751 1.1538354 1.1808592 1.2103195 1.2429912 1.3534751 1.3772351 1.4247679 1.4428153 1.4674529 1.5773664 1.5905008 1.6741471 1.6881935 1.7037083 1.7608776 1.8076593 1.8968782 1.9229248 1.9728426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.00000 129 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991874 -5.0991572 -3.4995536 -3.4991006 -3.4942443 -3.4938027 -3.4919830 -3.4908203 -2.6569748 -2.6569406 -2.6567858 -2.6567490 -2.6544144 -2.6541594 -1.2934200 -1.2931735 -1.2928034 -1.2926836 -1.2923415 -1.2922692 -1.2921167 -1.2920068 -1.2913032 -1.2912505 -0.3237670 -0.1841916 0.0703258 0.1628447 0.1980506 0.2246624 0.2457130 0.2611421 0.3166583 0.3228991 0.3467170 0.3668108 0.3803216 0.3851257 0.4636133 0.5422816 0.5436001 0.6553065 0.7140934 0.7474526 0.7941717 0.8336733 0.8473266 0.9216790 1.0110939 1.0220877 1.0534908 1.1276801 1.1323350 1.1901033 1.2124501 1.2457148 1.3140986 1.4207608 1.4580213 1.4773142 1.5038291 1.5314591 1.5994322 1.6668854 1.6744148 1.7186430 1.8341398 1.8417234 1.8734370 1.9801225 1.9869909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2314.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.06667 130 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991874 -5.0991572 -3.4995539 -3.4991011 -3.4942444 -3.4938026 -3.4919829 -3.4908213 -2.6569747 -2.6569406 -2.6567859 -2.6567493 -2.6544140 -2.6541603 -1.2934129 -1.2931790 -1.2927980 -1.2926939 -1.2923424 -1.2922781 -1.2921248 -1.2920149 -1.2913030 -1.2912576 -0.3229154 -0.1864195 0.0724183 0.1635284 0.1973592 0.2243947 0.2456817 0.2623563 0.3166011 0.3234391 0.3472185 0.3671044 0.3805013 0.3851246 0.4641796 0.5193715 0.5638089 0.6510125 0.7137330 0.7445160 0.7971489 0.8351199 0.8511857 0.9217970 1.0038741 1.0217877 1.0685787 1.1210895 1.1286893 1.1785411 1.2213167 1.2551189 1.3209945 1.4051021 1.4359655 1.4911665 1.5123470 1.5332272 1.5920591 1.6650223 1.6951028 1.7275758 1.8246218 1.8374285 1.8680253 1.9463636 1.9845192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.13333 131 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991874 -5.0991572 -3.4995537 -3.4991011 -3.4942439 -3.4938025 -3.4919808 -3.4908223 -2.6569745 -2.6569405 -2.6567859 -2.6567495 -2.6544125 -2.6541613 -1.2934147 -1.2931836 -1.2927944 -1.2926795 -1.2923159 -1.2922655 -1.2921010 -1.2920166 -1.2913064 -1.2912396 -0.3203941 -0.1926995 0.0781848 0.1654018 0.1956458 0.2236809 0.2456044 0.2656858 0.3164403 0.3249563 0.3488269 0.3679858 0.3810347 0.3851207 0.4658627 0.4959349 0.5756714 0.6431859 0.7110153 0.7407419 0.8029074 0.8379749 0.8625229 0.9223591 0.9938204 1.0280464 1.0822524 1.1070214 1.1270602 1.1631936 1.2361965 1.2753326 1.3358809 1.3785000 1.3992866 1.4950810 1.5204417 1.5505278 1.5809880 1.6818918 1.7119734 1.7502828 1.8089916 1.8196610 1.8676486 1.9040319 1.9886549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 571.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.780 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.20000 132 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991875 -5.0991571 -3.4995538 -3.4991011 -3.4942438 -3.4938021 -3.4919807 -3.4908231 -2.6569742 -2.6569402 -2.6567861 -2.6567498 -2.6544103 -2.6541638 -1.2934022 -1.2931878 -1.2927895 -1.2926890 -1.2923058 -1.2922522 -1.2921092 -1.2920236 -1.2912936 -1.2912501 -0.3163159 -0.2019995 0.0863146 0.1677987 0.1938940 0.2226955 0.2455017 0.2703761 0.3161897 0.3270853 0.3518356 0.3694426 0.3818614 0.3851141 0.4682415 0.4742484 0.5718495 0.6359476 0.7128274 0.7390513 0.8059855 0.8417783 0.8807228 0.9219211 0.9923751 1.0402643 1.0537022 1.1142557 1.1202337 1.1664244 1.2519692 1.2933309 1.3424167 1.3593283 1.3697541 1.4916306 1.5175340 1.5679599 1.5913100 1.6861896 1.7197579 1.7597647 1.7861364 1.8432355 1.8482368 1.8984884 1.9602098 1.9776771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.978 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.26667 133 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991875 -5.0991571 -3.4995540 -3.4991010 -3.4942438 -3.4938021 -3.4919810 -3.4908236 -2.6569739 -2.6569400 -2.6567866 -2.6567502 -2.6544080 -2.6541665 -1.2933943 -1.2931940 -1.2927827 -1.2926934 -1.2923084 -1.2922321 -1.2921199 -1.2920450 -1.2912949 -1.2912455 -0.3109148 -0.2130001 0.0952070 0.1693998 0.1935539 0.2216360 0.2453981 0.2755096 0.3159057 0.3293492 0.3566336 0.3714418 0.3828979 0.3851024 0.4533540 0.4728364 0.5565775 0.6242017 0.7275671 0.7376898 0.8061788 0.8459683 0.9047617 0.9185965 1.0004056 1.0153551 1.0594009 1.0941823 1.1271046 1.1815316 1.2561865 1.2981811 1.3324043 1.3438847 1.3848227 1.4878027 1.5232956 1.5673435 1.6101267 1.6733758 1.7121253 1.7414239 1.7823876 1.8433810 1.8905151 1.8980990 1.9283722 1.9580209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.593 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.33333 134 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991875 -5.0991571 -3.4995543 -3.4991013 -3.4942441 -3.4938027 -3.4919809 -3.4908239 -2.6569738 -2.6569398 -2.6567869 -2.6567508 -2.6544056 -2.6541690 -1.2933975 -1.2932231 -1.2927868 -1.2927145 -1.2922887 -1.2922109 -1.2921449 -1.2920746 -1.2912961 -1.2912355 -0.3046542 -0.2242781 0.1033928 0.1691183 0.1954644 0.2206681 0.2453093 0.2801867 0.3156635 0.3312816 0.3633548 0.3738928 0.3840205 0.3850835 0.4357725 0.4772654 0.5379654 0.6094249 0.7355264 0.7495324 0.8089079 0.8500737 0.9108866 0.9345119 0.9739829 1.0167363 1.0690462 1.0855719 1.1328499 1.1839630 1.2391776 1.2790029 1.3411381 1.3607460 1.4112118 1.4866722 1.5309684 1.5618844 1.6088022 1.6548193 1.7010098 1.7232421 1.7691724 1.8464546 1.8958215 1.9141563 1.9425169 1.9737560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2348.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.40000 135 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991875 -5.0991571 -3.4995550 -3.4991015 -3.4942441 -3.4938024 -3.4919820 -3.4908241 -2.6569738 -2.6569395 -2.6567872 -2.6567509 -2.6544039 -2.6541711 -1.2933933 -1.2932273 -1.2927889 -1.2927252 -1.2922773 -1.2922038 -1.2921690 -1.2921025 -1.2913001 -1.2912617 -0.2984835 -0.2341703 0.1096888 0.1675910 0.1984480 0.2199420 0.2452487 0.2836632 0.3155098 0.3326225 0.3709317 0.3768353 0.3849244 0.3852360 0.4211922 0.4816951 0.5213562 0.5966312 0.7338181 0.7657911 0.8224339 0.8540669 0.9045684 0.9335718 0.9642390 1.0327867 1.0484870 1.1095238 1.1364831 1.1762103 1.2189950 1.2457819 1.3709096 1.3886112 1.4385901 1.4860104 1.5240007 1.5502964 1.6063748 1.6356026 1.6809774 1.7212727 1.7527670 1.8326709 1.8963470 1.9529678 1.9726163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.46667 136 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991875 -5.0991571 -3.4995550 -3.4991011 -3.4942440 -3.4938021 -3.4919813 -3.4908239 -2.6569735 -2.6569393 -2.6567873 -2.6567510 -2.6544026 -2.6541721 -1.2933886 -1.2932053 -1.2927697 -1.2927322 -1.2922358 -1.2921862 -1.2921632 -1.2921075 -1.2912948 -1.2912492 -0.2942571 -0.2403667 0.1131526 0.1663216 0.2005412 0.2195571 0.2452207 0.2854882 0.3154559 0.3333059 0.3753121 0.3810385 0.3850501 0.3858200 0.4114009 0.4847930 0.5111578 0.5892686 0.7327280 0.7717018 0.8446996 0.8609131 0.8917111 0.9051168 0.9922693 1.0181629 1.0557749 1.1119643 1.1504733 1.1751011 1.2048447 1.2156775 1.3986382 1.4101727 1.4588511 1.4842755 1.5029298 1.5507954 1.5806351 1.6496546 1.6663862 1.7184234 1.7340299 1.8254735 1.9230173 1.9615631 1.9755147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2292.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 576.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.00000 137 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991859 -5.0991579 -3.4994010 -3.4988484 -3.4944984 -3.4939586 -3.4919375 -3.4908638 -2.6569828 -2.6569324 -2.6568088 -2.6567556 -2.6544020 -2.6541668 -1.2933545 -1.2931408 -1.2928235 -1.2927119 -1.2923640 -1.2922556 -1.2921610 -1.2920199 -1.2912611 -1.2912286 -0.3147683 -0.1812381 0.0803105 0.1596600 0.1872310 0.2271193 0.2405731 0.2503815 0.3119447 0.3248464 0.3455964 0.3612713 0.3725744 0.3805371 0.4741433 0.5135008 0.5291718 0.6563043 0.7097777 0.7575551 0.7989439 0.8557727 0.8898889 0.9403206 0.9949412 1.0303831 1.0648983 1.0956321 1.1125723 1.1675777 1.2071120 1.2682606 1.2966360 1.3957457 1.4524094 1.4750927 1.5242339 1.5400265 1.6474384 1.6790763 1.7052854 1.7599804 1.8675550 1.8902983 1.9250837 1.9543768 1.9832004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.06667 138 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991859 -5.0991579 -3.4994014 -3.4988487 -3.4944981 -3.4939586 -3.4919371 -3.4908648 -2.6569827 -2.6569325 -2.6568089 -2.6567559 -2.6544017 -2.6541675 -1.2933558 -1.2931460 -1.2928234 -1.2927186 -1.2923672 -1.2922709 -1.2921619 -1.2920272 -1.2912719 -1.2912343 -0.3139308 -0.1832775 0.0816960 0.1609757 0.1861808 0.2268381 0.2420270 0.2503434 0.3120854 0.3246938 0.3465011 0.3614561 0.3727015 0.3805331 0.4747699 0.4970356 0.5449732 0.6516787 0.7086051 0.7542029 0.8020528 0.8588955 0.8905511 0.9412702 0.9978683 1.0224566 1.0748728 1.0880763 1.1125197 1.1541576 1.2240038 1.2710043 1.3045113 1.3804513 1.4492020 1.4786975 1.5248006 1.5414825 1.6384079 1.6844797 1.7251184 1.7637678 1.8570456 1.8849273 1.9006331 1.9337014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 756.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.783 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.20000 0.13333 139 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991859 -5.0991579 -3.4994016 -3.4988493 -3.4944980 -3.4939585 -3.4919355 -3.4908662 -2.6569826 -2.6569324 -2.6568089 -2.6567560 -2.6544002 -2.6541685 -1.2933454 -1.2931532 -1.2928325 -1.2927215 -1.2923435 -1.2922679 -1.2921429 -1.2920397 -1.2912661 -1.2912198 -0.3114521 -0.1890586 0.0855058 0.1644738 0.1836805 0.2261441 0.2459032 0.2502465 0.3123644 0.3244186 0.3491549 0.3620119 0.3730755 0.3805236 0.4744300 0.4782141 0.5614546 0.6422831 0.7035135 0.7491577 0.8071887 0.8676360 0.8925945 0.9448035 1.0027015 1.0163117 1.0598388 1.0934281 1.1073935 1.1464827 1.2527633 1.2752801 1.3225887 1.3629810 1.4099510 1.5165898 1.5215397 1.5337722 1.6277416 1.7081151 1.7448009 1.7761671 1.8339095 1.8577991 1.8675441 1.9287616 1.9844614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.20000 140 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991859 -5.0991579 -3.4994013 -3.4988493 -3.4944981 -3.4939583 -3.4919355 -3.4908671 -2.6569824 -2.6569322 -2.6568091 -2.6567563 -2.6543984 -2.6541708 -1.2933473 -1.2931603 -1.2928280 -1.2927170 -1.2923337 -1.2922535 -1.2921491 -1.2920355 -1.2912813 -1.2912315 -0.3074434 -0.1976985 0.0908909 0.1678966 0.1822047 0.2252530 0.2500407 0.2513208 0.3124488 0.3243591 0.3534041 0.3629352 0.3736890 0.3805034 0.4563105 0.4803867 0.5650060 0.6348828 0.6993400 0.7465218 0.8085093 0.8819827 0.8960331 0.9504290 0.9965980 1.0274511 1.0330021 1.0848628 1.1009521 1.1644406 1.2678459 1.2850517 1.3408461 1.3610167 1.3742518 1.5061024 1.5302784 1.5602266 1.6191331 1.7238169 1.7475610 1.7692613 1.8082635 1.8337270 1.8768592 1.9175526 1.9610421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.26667 141 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991859 -5.0991579 -3.4994019 -3.4988494 -3.4944980 -3.4939583 -3.4919357 -3.4908669 -2.6569822 -2.6569319 -2.6568094 -2.6567566 -2.6543962 -2.6541731 -1.2933422 -1.2931716 -1.2928143 -1.2927241 -1.2923255 -1.2922261 -1.2921603 -1.2920447 -1.2912750 -1.2912290 -0.3021351 -0.2080236 0.0968976 0.1668768 0.1858697 0.2243174 0.2499473 0.2571433 0.3120951 0.3247461 0.3589327 0.3642258 0.3745243 0.3804727 0.4402545 0.4847337 0.5533754 0.6261531 0.7084762 0.7452591 0.8055980 0.8973955 0.9038710 0.9507889 0.9845187 1.0091955 1.0537389 1.0625444 1.1047067 1.1811725 1.2507247 1.3070237 1.3337565 1.3701948 1.3837794 1.5005800 1.5322652 1.5900256 1.6142013 1.7027831 1.7287811 1.7445707 1.7829752 1.8556490 1.8826807 1.9250170 1.9504363 1.9960989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.33333 142 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991859 -5.0991579 -3.4994022 -3.4988490 -3.4944980 -3.4939584 -3.4919355 -3.4908672 -2.6569819 -2.6569316 -2.6568097 -2.6567570 -2.6543939 -2.6541756 -1.2933384 -1.2931662 -1.2927958 -1.2927291 -1.2923126 -1.2921916 -1.2921687 -1.2920660 -1.2912697 -1.2912106 -0.2959809 -0.2187126 0.1026849 0.1628214 0.1925732 0.2234718 0.2498351 0.2626087 0.3114069 0.3254489 0.3646395 0.3660264 0.3756233 0.3804284 0.4284898 0.4897958 0.5345464 0.6131484 0.7311532 0.7445017 0.8020495 0.9031080 0.9189025 0.9345162 0.9699659 1.0163493 1.0371345 1.0842992 1.1104749 1.1831593 1.2235353 1.2867782 1.3576549 1.3984506 1.4078107 1.5105078 1.5372121 1.5807382 1.6202249 1.6673924 1.6951802 1.7330136 1.7580544 1.8521945 1.9170302 1.9254483 1.9715143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.175 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.40000 143 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991860 -5.0991579 -3.4994022 -3.4988489 -3.4944976 -3.4939581 -3.4919356 -3.4908673 -2.6569816 -2.6569313 -2.6568099 -2.6567572 -2.6543920 -2.6541773 -1.2933272 -1.2931574 -1.2927881 -1.2927395 -1.2922802 -1.2921972 -1.2921618 -1.2920927 -1.2912648 -1.2912078 -0.2899097 -0.2281694 0.1074438 0.1587284 0.1985813 0.2228323 0.2497542 0.2668195 0.3107086 0.3261539 0.3674325 0.3693763 0.3768602 0.3804040 0.4223830 0.4946783 0.5157695 0.6008834 0.7429129 0.7586379 0.8031073 0.8902055 0.9084711 0.9474953 0.9620411 1.0118111 1.0400026 1.1108411 1.1165899 1.1789652 1.1934942 1.2539879 1.3975731 1.4276667 1.4401876 1.5207339 1.5464292 1.5562423 1.6011717 1.6394405 1.6645414 1.7206970 1.7536203 1.8435729 1.9158214 1.9710905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 730.913 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.456 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.20000 0.46667 144 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991860 -5.0991579 -3.4994019 -3.4988487 -3.4944980 -3.4939579 -3.4919364 -3.4908669 -2.6569812 -2.6569311 -2.6568101 -2.6567574 -2.6543909 -2.6541784 -1.2933086 -1.2931563 -1.2927702 -1.2927493 -1.2922272 -1.2922103 -1.2921480 -1.2921183 -1.2912649 -1.2912082 -0.2857433 -0.2341356 0.1102344 0.1561783 0.2020185 0.2224924 0.2497130 0.2690966 0.3102779 0.3265879 0.3690533 0.3709725 0.3774176 0.3804447 0.4213352 0.4982890 0.5029977 0.5935854 0.7425466 0.7742077 0.8198480 0.8536025 0.9111207 0.9558457 0.9695842 0.9905152 1.0610866 1.1136274 1.1284223 1.1718713 1.1900964 1.2193888 1.4330647 1.4481058 1.4751774 1.5139215 1.5317617 1.5499030 1.5809484 1.6286665 1.6461021 1.6981996 1.7674131 1.8384395 1.9319503 1.9664551 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) : 0.2 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.256 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.24000 0.00000 145 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991841 -5.0991589 -3.4992061 -3.4985630 -3.4947876 -3.4941575 -3.4918836 -3.4909158 -2.6569910 -2.6569230 -2.6568347 -2.6567638 -2.6543877 -2.6541758 -1.2933185 -1.2931240 -1.2928690 -1.2927701 -1.2923971 -1.2922553 -1.2922036 -1.2920401 -1.2912474 -1.2912094 -0.3039945 -0.1785002 0.0923025 0.1506662 0.1746320 0.2265232 0.2301531 0.2559294 0.3064394 0.3270490 0.3430720 0.3577182 0.3649754 0.3750375 0.4851389 0.4879124 0.5093479 0.6560496 0.7114567 0.7685308 0.8069997 0.8732020 0.9324506 0.9440995 0.9842937 1.0431769 1.0611562 1.0774622 1.1171198 1.1477347 1.1737532 1.2675753 1.3114458 1.3809372 1.4178699 1.4951541 1.5467168 1.5743634 1.6932703 1.7011775 1.7331288 1.8042639 1.8890417 1.9208152 1.9324872 1.9456156 1.9938620 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2360.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 687.463 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.24000 0.06667 146 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991841 -5.0991589 -3.4992067 -3.4985631 -3.4947870 -3.4941571 -3.4918828 -3.4909171 -2.6569908 -2.6569229 -2.6568345 -2.6567638 -2.6543874 -2.6541761 -1.2932802 -1.2931302 -1.2928572 -1.2927540 -1.2923814 -1.2922630 -1.2921957 -1.2920390 -1.2912353 -1.2911932 -0.3031768 -0.1803014 0.0923398 0.1533580 0.1732044 0.2275298 0.2303290 0.2558861 0.3066204 0.3261666 0.3445036 0.3578271 0.3651037 0.3750388 0.4734860 0.4867830 0.5238730 0.6517837 0.7091296 0.7644110 0.8108419 0.8738847 0.9329163 0.9461980 0.9895555 1.0322736 1.0561199 1.0828089 1.1186945 1.1334946 1.1940130 1.2730147 1.3084988 1.3740885 1.4382759 1.4730660 1.5480544 1.5766747 1.6832434 1.7092882 1.7536443 1.8045834 1.8568853 1.9044827 1.9310763 1.9675627 1.9879489 1.9938746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.24000 0.13333 147 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991841 -5.0991589 -3.4992067 -3.4985633 -3.4947870 -3.4941567 -3.4918815 -3.4909184 -2.6569906 -2.6569228 -2.6568347 -2.6567639 -2.6543860 -2.6541774 -1.2932779 -1.2931320 -1.2928550 -1.2927553 -1.2923677 -1.2922542 -1.2921979 -1.2920404 -1.2912221 -1.2912001 -0.3007578 -0.1854445 0.0927209 0.1604056 0.1696720 0.2285029 0.2325161 0.2557664 0.3070542 0.3241939 0.3480789 0.3581655 0.3655083 0.3750175 0.4550807 0.4889726 0.5439041 0.6417915 0.7011870 0.7580997 0.8163163 0.8769164 0.9356897 0.9517143 1.0018714 1.0142765 1.0425788 1.0783004 1.1110542 1.1409768 1.2267635 1.2707364 1.3149467 1.3783457 1.4220153 1.4865375 1.5322292 1.5779017 1.6800258 1.7255237 1.7780891 1.8075678 1.8179978 1.8762837 1.9015074 1.9625989 1.9776759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.24000 0.20000 148 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991841 -5.0991589 -3.4992067 -3.4985627 -3.4947869 -3.4941568 -3.4918815 -3.4909182 -2.6569904 -2.6569225 -2.6568349 -2.6567641 -2.6543842 -2.6541792 -1.2932677 -1.2931143 -1.2928366 -1.2927594 -1.2923494 -1.2922313 -1.2921819 -1.2920523 -1.2912166 -1.2911961 -0.2968471 -0.1932240 0.0939028 0.1622754 0.1727485 0.2281348 0.2372455 0.2556044 0.3074439 0.3221125 0.3525726 0.3588137 0.3662794 0.3749761 0.4393818 0.4926040 0.5564405 0.6324548 0.6905864 0.7547185 0.8166860 0.8841056 0.9413699 0.9588185 0.9828557 1.0246501 1.0363014 1.0607797 1.1011137 1.1631005 1.2530015 1.2648811 1.3371507 1.3793222 1.3967145 1.5061412 1.5316234 1.5777573 1.6696791 1.7305603 1.7739606 1.7942885 1.8200941 1.8386383 1.8962632 1.9371938 1.9878786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2584.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1107.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.783 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.24000 0.26667 149 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991841 -5.0991589 -3.4992065 -3.4985628 -3.4947869 -3.4941569 -3.4918818 -3.4909189 -2.6569902 -2.6569224 -2.6568350 -2.6567644 -2.6543824 -2.6541814 -1.2932713 -1.2931231 -1.2928333 -1.2927564 -1.2923452 -1.2922162 -1.2921992 -1.2920538 -1.2912395 -1.2912006 -0.2916710 -0.2026504 0.0960677 0.1562954 0.1839392 0.2274735 0.2427212 0.2554381 0.3074083 0.3205742 0.3563231 0.3600560 0.3676073 0.3749072 0.4284856 0.4973871 0.5529385 0.6262796 0.6890838 0.7536798 0.8119575 0.8944620 0.9361986 0.9517801 0.9822587 1.0204839 1.0395200 1.0632935 1.0955491 1.1724277 1.2391218 1.3060085 1.3284561 1.3741127 1.4223192 1.4893033 1.5745254 1.5768843 1.6481041 1.7063264 1.7540642 1.7693100 1.7829461 1.8730231 1.8866628 1.9576501 1.9692597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.596 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.24000 0.33333 150 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991841 -5.0991589 -3.4992062 -3.4985627 -3.4947868 -3.4941571 -3.4918816 -3.4909186 -2.6569899 -2.6569221 -2.6568353 -2.6567648 -2.6543803 -2.6541834 -1.2932760 -1.2931339 -1.2928174 -1.2927664 -1.2923106 -1.2922110 -1.2921726 -1.2920727 -1.2912379 -1.2911848 -0.2856712 -0.2125405 0.0990045 0.1499340 0.1945970 0.2268132 0.2479949 0.2552992 0.3067802 0.3198503 0.3580418 0.3616675 0.3691866 0.3748341 0.4245544 0.5026835 0.5367537 0.6165940 0.7057325 0.7536801 0.8055736 0.8937018 0.9131920 0.9565461 0.9937111 1.0120708 1.0357878 1.0861418 1.1004376 1.1649550 1.2221150 1.2960216 1.3521914 1.3982886 1.4515332 1.4940683 1.5703725 1.5959518 1.6311824 1.6807973 1.7101319 1.7326381 1.7657537 1.8749185 1.9281924 1.9461071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2258.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 568.218 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.314 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.24000 0.40000 151 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991841 -5.0991588 -3.4992065 -3.4985625 -3.4947865 -3.4941566 -3.4918814 -3.4909188 -2.6569897 -2.6569218 -2.6568356 -2.6567649 -2.6543785 -2.6541852 -1.2932699 -1.2931256 -1.2927952 -1.2927670 -1.2922888 -1.2922230 -1.2921382 -1.2920815 -1.2912375 -1.2911788 -0.2797486 -0.2213954 0.1020818 0.1444377 0.2027133 0.2262978 0.2522049 0.2552030 0.3058802 0.3197462 0.3587937 0.3623860 0.3697264 0.3748569 0.4283353 0.5060903 0.5185805 0.6055346 0.7337110 0.7540607 0.8005393 0.8574792 0.9241764 0.9604277 0.9821012 1.0147457 1.0502098 1.0951650 1.1198326 1.1547734 1.1989115 1.2644422 1.3979349 1.4308542 1.4779701 1.5166915 1.5463087 1.5911965 1.6216557 1.6493604 1.6738114 1.7061011 1.7713808 1.8638590 1.9319133 1.9899157 1.9983202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.24000 0.46667 152 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991842 -5.0991588 -3.4992066 -3.4985625 -3.4947869 -3.4941566 -3.4918824 -3.4909187 -2.6569896 -2.6569217 -2.6568355 -2.6567652 -2.6543776 -2.6541861 -1.2932575 -1.2931235 -1.2927941 -1.2927780 -1.2922554 -1.2922407 -1.2921478 -1.2921146 -1.2912352 -1.2911786 -0.2756765 -0.2270354 0.1042002 0.1410786 0.2070682 0.2260136 0.2545681 0.2551428 0.3052395 0.3198355 0.3591853 0.3623713 0.3694779 0.3749126 0.4351712 0.4985550 0.5143997 0.5985117 0.7539719 0.7623447 0.8008866 0.8214350 0.9378017 0.9568136 0.9728456 1.0135780 1.0711838 1.1059948 1.1209611 1.1443457 1.2005025 1.2309216 1.4372388 1.4650615 1.4868793 1.5174741 1.5466375 1.5851415 1.5909716 1.6335751 1.6454892 1.6958587 1.7971948 1.8448651 1.9380684 1.9635401 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2660.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.256 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.28000 0.00000 153 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991601 -3.4989721 -3.4982476 -3.4951052 -3.4943956 -3.4918208 -3.4909756 -2.6569982 -2.6569120 -2.6568615 -2.6567728 -2.6543716 -2.6541863 -1.2932450 -1.2931035 -1.2928945 -1.2928056 -1.2924261 -1.2922371 -1.2922364 -1.2920463 -1.2912022 -1.2911865 -0.2916080 -0.1765907 0.1061363 0.1358798 0.1607268 0.2205033 0.2337691 0.2622693 0.3002956 0.3294104 0.3398785 0.3538903 0.3585060 0.3687888 0.4658169 0.4820410 0.5019061 0.6536148 0.7183222 0.7804648 0.8178305 0.8926275 0.9144935 0.9748141 0.9959238 1.0326930 1.0393927 1.0918265 1.1184184 1.1433018 1.1636702 1.2353069 1.3096050 1.3843703 1.4166175 1.5162878 1.5635709 1.6225014 1.7120726 1.7500187 1.7646126 1.8452816 1.8729025 1.8892889 1.9128691 1.9413972 1.9795259 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2187.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 746.176 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.360 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.06667 154 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991601 -3.4989723 -3.4982477 -3.4951058 -3.4943949 -3.4918209 -3.4909769 -2.6569980 -2.6569121 -2.6568615 -2.6567729 -2.6543715 -2.6541868 -1.2932242 -1.2931051 -1.2928950 -1.2927977 -1.2924123 -1.2922554 -1.2922410 -1.2920542 -1.2912065 -1.2911736 -0.2908184 -0.1781036 0.1027716 0.1418516 0.1591114 0.2216336 0.2336685 0.2622187 0.3004662 0.3275695 0.3419326 0.3539010 0.3587511 0.3687796 0.4528332 0.4938619 0.5062007 0.6503004 0.7149540 0.7752778 0.8223752 0.8881544 0.9190759 0.9825453 0.9924080 1.0234092 1.0384092 1.0832654 1.1205330 1.1542300 1.1703201 1.2419510 1.2966843 1.4036418 1.4222504 1.4897902 1.5665808 1.6253585 1.7093823 1.7559997 1.7781937 1.8237168 1.8514869 1.9013523 1.9180250 1.9563528 1.9626135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.28000 0.13333 155 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991600 -3.4989713 -3.4982471 -3.4951058 -3.4943948 -3.4918200 -3.4909767 -2.6569977 -2.6569119 -2.6568616 -2.6567729 -2.6543700 -2.6541877 -1.2932203 -1.2930732 -1.2928721 -1.2927980 -1.2923873 -1.2922461 -1.2922257 -1.2920517 -1.2911872 -1.2911646 -0.2884825 -0.1824619 0.0971599 0.1546544 0.1549564 0.2246099 0.2334440 0.2620877 0.3009097 0.3240635 0.3458614 0.3539391 0.3595691 0.3687409 0.4371420 0.5006718 0.5239482 0.6415497 0.7044141 0.7676477 0.8278799 0.8816317 0.9303961 0.9746834 1.0009640 1.0172713 1.0307325 1.0638427 1.1366261 1.1525720 1.2027606 1.2454147 1.2913793 1.4303362 1.4325688 1.4613840 1.5475246 1.6286906 1.7259143 1.7368567 1.7930825 1.8195350 1.8373889 1.8686770 1.9194636 1.9536257 1.9876784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.620 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.28000 0.20000 156 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991600 -3.4989714 -3.4982468 -3.4951058 -3.4943949 -3.4918204 -3.4909778 -2.6569975 -2.6569117 -2.6568618 -2.6567731 -2.6543686 -2.6541894 -1.2932211 -1.2930690 -1.2928543 -1.2928025 -1.2923729 -1.2922413 -1.2922197 -1.2920650 -1.2911855 -1.2911666 -0.2847093 -0.1891576 0.0930307 0.1483497 0.1703135 0.2283157 0.2334756 0.2619098 0.3014156 0.3204884 0.3493116 0.3539772 0.3610727 0.3686610 0.4258908 0.5051894 0.5427953 0.6309313 0.6890254 0.7637247 0.8271761 0.8789929 0.9414774 0.9501233 1.0109483 1.0151334 1.0334225 1.0551486 1.1361322 1.1593634 1.2316585 1.2465268 1.3152818 1.3903851 1.4545129 1.4980021 1.5183698 1.6253883 1.6985164 1.7394265 1.7952727 1.8136743 1.8299846 1.8510374 1.9179388 1.9473606 1.9726801 1.9902064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2584.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.935 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.28000 0.26667 157 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991600 -3.4989711 -3.4982470 -3.4951054 -3.4943948 -3.4918202 -3.4909782 -2.6569973 -2.6569115 -2.6568619 -2.6567733 -2.6543669 -2.6541913 -1.2932156 -1.2930671 -1.2928417 -1.2928058 -1.2923475 -1.2922478 -1.2921944 -1.2920690 -1.2912083 -1.2911678 -0.2797202 -0.1974207 0.0911683 0.1410535 0.1856018 0.2304528 0.2353888 0.2617266 0.3016922 0.3174399 0.3509573 0.3541020 0.3626957 0.3685594 0.4216123 0.5103501 0.5506434 0.6239321 0.6771907 0.7630259 0.8209655 0.8801015 0.9069395 0.9686147 0.9947447 1.0236721 1.0403821 1.0752013 1.1261332 1.1553108 1.2319660 1.2886788 1.3354766 1.3614499 1.4797498 1.4872132 1.5489832 1.6088637 1.6688993 1.7355015 1.7572702 1.7838023 1.8144506 1.8857405 1.9176678 1.9386537 1.9755121 1.9941513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.28000 0.33333 158 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991600 -3.4989709 -3.4982466 -3.4951053 -3.4943946 -3.4918200 -3.4909779 -2.6569971 -2.6569112 -2.6568620 -2.6567737 -2.6543650 -2.6541929 -1.2932225 -1.2930718 -1.2928296 -1.2928001 -1.2923222 -1.2922457 -1.2921510 -1.2920725 -1.2912054 -1.2911501 -0.2739426 -0.2062502 0.0913690 0.1336929 0.1989494 0.2305387 0.2391199 0.2615699 0.3014742 0.3152918 0.3506127 0.3543794 0.3632280 0.3685407 0.4259180 0.5154796 0.5418072 0.6185719 0.6819654 0.7640542 0.8125428 0.8624111 0.8920010 0.9660832 0.9960600 1.0375290 1.0497172 1.1005546 1.1208510 1.1390091 1.2280571 1.3023360 1.3370118 1.3921061 1.4791985 1.5030868 1.5674097 1.5989759 1.6582951 1.7029516 1.7332894 1.7398505 1.7918187 1.9099248 1.9295309 1.9426584 1.9761581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1048.732 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.28000 0.40000 159 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991600 -3.4989710 -3.4982466 -3.4951053 -3.4943946 -3.4918201 -3.4909780 -2.6569969 -2.6569111 -2.6568622 -2.6567739 -2.6543636 -2.6541944 -1.2932055 -1.2930760 -1.2928240 -1.2928038 -1.2923090 -1.2922636 -1.2921449 -1.2920900 -1.2912052 -1.2911467 -0.2682400 -0.2142865 0.0929031 0.1272884 0.2087907 0.2302723 0.2424358 0.2614559 0.3008193 0.3141614 0.3491802 0.3546024 0.3629138 0.3685961 0.4374416 0.5142224 0.5294380 0.6100175 0.7049084 0.7657167 0.8030163 0.8264580 0.9006333 0.9479622 1.0052698 1.0550660 1.0701296 1.0999019 1.1172982 1.1434881 1.2106350 1.2750394 1.3747591 1.4349024 1.4936659 1.5034471 1.5513268 1.6180220 1.6404006 1.6667104 1.7022463 1.7303497 1.7811083 1.8889069 1.9217501 1.9697784 1.9884855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.28000 0.46667 160 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991821 -5.0991600 -3.4989711 -3.4982465 -3.4951051 -3.4943947 -3.4918216 -3.4909782 -2.6569968 -2.6569108 -2.6568621 -2.6567741 -2.6543628 -2.6541955 -1.2931910 -1.2930643 -1.2928115 -1.2928013 -1.2923103 -1.2922761 -1.2921355 -1.2921096 -1.2912084 -1.2911573 -0.2643134 -0.2194718 0.0944476 0.1232858 0.2139870 0.2300950 0.2443480 0.2613959 0.3002479 0.3137573 0.3479618 0.3547067 0.3626318 0.3686352 0.4505389 0.5000002 0.5295156 0.6036912 0.7342803 0.7666134 0.7823573 0.8076096 0.9126436 0.9310912 1.0093234 1.0692348 1.0902149 1.0990989 1.1056771 1.1443849 1.2126262 1.2441796 1.4115957 1.4572693 1.4878025 1.5262230 1.5454240 1.5912850 1.6313374 1.6558585 1.6826468 1.7281655 1.8035618 1.8480888 1.9183638 1.9681024 1.9923544 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) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.32000 0.00000 161 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991799 -5.0991614 -3.4987005 -3.4979061 -3.4954492 -3.4946691 -3.4917525 -3.4910435 -2.6570032 -2.6569000 -2.6568880 -2.6567829 -2.6543545 -2.6541982 -1.2931763 -1.2930217 -1.2928746 -1.2928382 -1.2924015 -1.2922716 -1.2922094 -1.2920680 -1.2911751 -1.2911199 -0.2778330 -0.1762614 0.1192562 0.1215428 0.1461467 0.2194311 0.2379516 0.2692863 0.2936696 0.3318046 0.3359694 0.3485411 0.3540297 0.3619988 0.4473051 0.4600095 0.5147887 0.6482354 0.7289928 0.7929697 0.8310711 0.8972454 0.9140828 0.9635199 0.9942246 1.0252369 1.0474544 1.1100199 1.1122364 1.1250081 1.1866727 1.2240864 1.2866592 1.3557391 1.4789848 1.5388948 1.5822367 1.6651026 1.7413852 1.7682780 1.8155157 1.8228096 1.8498033 1.8533605 1.8953806 1.9302840 1.9432481 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) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 596.671 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.32000 0.06667 162 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991799 -5.0991614 -3.4987007 -3.4979067 -3.4954490 -3.4946687 -3.4917523 -3.4910430 -2.6570032 -2.6569000 -2.6568882 -2.6567831 -2.6543540 -2.6541989 -1.2931830 -1.2930359 -1.2928927 -1.2928327 -1.2924228 -1.2922747 -1.2922287 -1.2920577 -1.2911753 -1.2911313 -0.2770819 -0.1774408 0.1063236 0.1366077 0.1445409 0.2204848 0.2378511 0.2692372 0.2938196 0.3285606 0.3388210 0.3486547 0.3543480 0.3619802 0.4353577 0.4751334 0.5159627 0.6460204 0.7250511 0.7867383 0.8353576 0.8919765 0.9160268 0.9734718 0.9818317 1.0199271 1.0557228 1.0826159 1.1242922 1.1495500 1.1905590 1.2265583 1.2737058 1.3761542 1.4835464 1.5097510 1.5869413 1.6679230 1.7367870 1.7801339 1.7928605 1.8267802 1.8326037 1.8783655 1.8950274 1.9385316 1.9417905 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 585.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.111 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.32000 0.13333 163 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991799 -5.0991614 -3.4987002 -3.4979066 -3.4954495 -3.4946690 -3.4917521 -3.4910431 -2.6570031 -2.6569000 -2.6568884 -2.6567831 -2.6543531 -2.6541997 -1.2931760 -1.2930356 -1.2928850 -1.2928387 -1.2924136 -1.2922801 -1.2922192 -1.2920804 -1.2911689 -1.2911313 -0.2748622 -0.1808760 0.0951752 0.1393103 0.1547109 0.2232917 0.2375840 0.2690975 0.2942100 0.3239282 0.3419861 0.3488381 0.3553416 0.3619149 0.4233862 0.4961000 0.5200630 0.6396829 0.7125704 0.7778391 0.8392831 0.8799648 0.9285064 0.9500310 0.9973936 1.0077748 1.0630197 1.0681944 1.1342054 1.1831177 1.1958186 1.2341461 1.2640326 1.4141581 1.4636240 1.4974884 1.5660988 1.6677825 1.7358685 1.7575899 1.8144497 1.8176462 1.8283547 1.8697437 1.8981967 1.9469261 1.9750243 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.32000 0.20000 164 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991799 -5.0991614 -3.4987001 -3.4979069 -3.4954493 -3.4946688 -3.4917523 -3.4910443 -2.6570028 -2.6568998 -2.6568885 -2.6567833 -2.6543517 -2.6542011 -1.2931751 -1.2930321 -1.2928768 -1.2928413 -1.2923873 -1.2922838 -1.2922053 -1.2920845 -1.2911678 -1.2911424 -0.2712820 -0.1862578 0.0871897 0.1323897 0.1726879 0.2270301 0.2372361 0.2689143 0.2947067 0.3194554 0.3436828 0.3485811 0.3566054 0.3618059 0.4178579 0.5127872 0.5303056 0.6304090 0.6934849 0.7735361 0.8369084 0.8703305 0.9129985 0.9512107 0.9860119 1.0188643 1.0633343 1.0791633 1.1371395 1.1922243 1.2106401 1.2452188 1.2890436 1.4044577 1.4702050 1.5165943 1.5323338 1.6401372 1.7179490 1.7712215 1.7835246 1.8264380 1.8405009 1.8667241 1.8944421 1.9461216 1.9772485 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.511 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.32000 0.26667 165 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991799 -5.0991614 -3.4986997 -3.4979064 -3.4954492 -3.4946686 -3.4917522 -3.4910445 -2.6570026 -2.6568996 -2.6568887 -2.6567835 -2.6543501 -2.6542027 -1.2931685 -1.2930237 -1.2928695 -1.2928428 -1.2923663 -1.2922880 -1.2921750 -1.2920841 -1.2911825 -1.2911326 -0.2665579 -0.1930627 0.0823817 0.1243249 0.1897569 0.2307847 0.2370013 0.2687268 0.2951104 0.3154784 0.3439437 0.3475459 0.3571245 0.3617495 0.4206722 0.5214845 0.5444872 0.6215239 0.6745648 0.7731768 0.8291315 0.8629180 0.8790699 0.9579169 0.9818051 1.0292558 1.0780155 1.0969203 1.1267530 1.1878439 1.2205880 1.2772274 1.3297057 1.3626559 1.4901045 1.5189907 1.5437050 1.5996401 1.7116178 1.7327473 1.7845411 1.8092385 1.8268872 1.8837500 1.9090836 1.9354644 1.9580211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.477 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.33333 166 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991799 -5.0991613 -3.4986995 -3.4979059 -3.4954489 -3.4946681 -3.4917517 -3.4910440 -2.6570025 -2.6568993 -2.6568888 -2.6567836 -2.6543486 -2.6542040 -1.2931679 -1.2930172 -1.2928498 -1.2928347 -1.2923429 -1.2922827 -1.2921400 -1.2920681 -1.2911720 -1.2911180 -0.2610998 -0.2005179 0.0804422 0.1161745 0.2045062 0.2334977 0.2373345 0.2685702 0.2952306 0.3123099 0.3423331 0.3466929 0.3569788 0.3617844 0.4315225 0.5264990 0.5475731 0.6176022 0.6661739 0.7749874 0.8156177 0.8363411 0.8723079 0.9393408 0.9977469 1.0479819 1.0838487 1.1159484 1.1273100 1.1740490 1.2310885 1.2952731 1.3366576 1.3801989 1.4753765 1.5182703 1.5739977 1.5868643 1.6881931 1.7168515 1.7573629 1.7793727 1.8158028 1.8830112 1.9130102 1.9476362 1.9560098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.32000 0.40000 167 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991799 -5.0991614 -3.4986994 -3.4979060 -3.4954497 -3.4946684 -3.4917520 -3.4910442 -2.6570025 -2.6568993 -2.6568891 -2.6567839 -2.6543475 -2.6542052 -1.2931649 -1.2930365 -1.2928504 -1.2928309 -1.2923383 -1.2922967 -1.2921420 -1.2920902 -1.2911729 -1.2911173 -0.2557219 -0.2074594 0.0806698 0.1090512 0.2155774 0.2344686 0.2384579 0.2684541 0.2950020 0.3102215 0.3396669 0.3464964 0.3567948 0.3618138 0.4482616 0.5216194 0.5435381 0.6133757 0.6788355 0.7760516 0.7878266 0.8188503 0.8781048 0.9205296 1.0085074 1.0729767 1.0825772 1.1172270 1.1506524 1.1659129 1.2222303 1.2824834 1.3521032 1.4287391 1.4716890 1.4969988 1.5614248 1.6313482 1.6537769 1.7053366 1.7350203 1.7713848 1.8014628 1.8651930 1.8985891 1.9151484 1.9927194 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.048 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.46667 168 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991614 -3.4986991 -3.4979060 -3.4954499 -3.4946688 -3.4917526 -3.4910443 -2.6570025 -2.6568993 -2.6568893 -2.6567841 -2.6543469 -2.6542060 -1.2931634 -1.2930376 -1.2928481 -1.2928401 -1.2923317 -1.2923190 -1.2921321 -1.2921134 -1.2911852 -1.2911270 -0.2520187 -0.2120188 0.0817050 0.1045256 0.2216511 0.2346821 0.2392090 0.2683942 0.2946980 0.3092498 0.3378495 0.3464719 0.3567190 0.3618300 0.4664547 0.5048397 0.5447979 0.6085834 0.7047520 0.7500518 0.7820608 0.8121447 0.8875990 0.9046806 1.0147515 1.0699806 1.1039155 1.1297855 1.1450145 1.1624467 1.2259354 1.2567852 1.3830046 1.4311762 1.4769889 1.5197828 1.5388205 1.6077583 1.6677491 1.6964889 1.7375367 1.7714712 1.7986847 1.8300943 1.8837433 1.9057611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 838.228 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.36000 0.00000 169 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991629 -3.4983961 -3.4975462 -3.4958125 -3.4949734 -3.4916783 -3.4911154 -2.6570052 -2.6569143 -2.6568871 -2.6567942 -2.6543361 -2.6542120 -1.2931208 -1.2929995 -1.2928680 -1.2928501 -1.2923920 -1.2923049 -1.2921900 -1.2920678 -1.2911486 -1.2911028 -0.2629732 -0.1783096 0.1047229 0.1309976 0.1387887 0.2196079 0.2426739 0.2768698 0.2867468 0.3306230 0.3340725 0.3439628 0.3498512 0.3550175 0.4323595 0.4397248 0.5298367 0.6395245 0.7423267 0.8049718 0.8464937 0.8830266 0.9364980 0.9540966 0.9696075 1.0045215 1.0480992 1.1094976 1.1245730 1.1576378 1.1585874 1.2559855 1.2660163 1.3443651 1.5460399 1.5639601 1.6017240 1.6887355 1.7522886 1.7662880 1.7868419 1.8114311 1.8182410 1.8732896 1.9014610 1.9180116 1.9216933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.36000 0.06667 170 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991629 -3.4983965 -3.4975463 -3.4958121 -3.4949738 -3.4916772 -3.4911148 -2.6570053 -2.6569143 -2.6568871 -2.6567944 -2.6543355 -2.6542122 -1.2931197 -1.2929987 -1.2928816 -1.2928526 -1.2923867 -1.2922979 -1.2921974 -1.2920697 -1.2911319 -1.2910957 -0.2622764 -0.1791260 0.0985968 0.1292564 0.1465349 0.2207340 0.2425884 0.2768116 0.2868698 0.3279364 0.3353177 0.3445580 0.3500763 0.3549924 0.4219889 0.4546944 0.5308185 0.6382709 0.7383671 0.7983677 0.8472533 0.8847186 0.9257825 0.9530417 0.9758713 0.9982098 1.0598345 1.0879712 1.1451163 1.1573279 1.1742838 1.2407476 1.2758228 1.3571995 1.5306692 1.5518177 1.6080363 1.6872502 1.7445473 1.7683872 1.7722848 1.7995849 1.8570716 1.8754148 1.8932064 1.9107741 1.9440188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.783 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.36000 0.13333 171 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991629 -3.4983964 -3.4975459 -3.4958124 -3.4949739 -3.4916780 -3.4911149 -2.6570054 -2.6569146 -2.6568871 -2.6567943 -2.6543349 -2.6542131 -1.2931100 -1.2930039 -1.2928824 -1.2928526 -1.2924012 -1.2923050 -1.2921860 -1.2920873 -1.2911423 -1.2911107 -0.2602198 -0.1815381 0.0880405 0.1239472 0.1623114 0.2237179 0.2423587 0.2766675 0.2871993 0.3234658 0.3362274 0.3450391 0.3507004 0.3549120 0.4149047 0.4758472 0.5338091 0.6344945 0.7250162 0.7885254 0.8459358 0.8772937 0.9188905 0.9370719 0.9805412 1.0017195 1.0717727 1.0825494 1.1531628 1.1633815 1.2122657 1.2365052 1.2752907 1.3902177 1.4821091 1.5624636 1.5861561 1.6654322 1.7387135 1.7642103 1.7786096 1.7977885 1.8554800 1.8827945 1.9165758 1.9297365 1.9534959 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.36000 0.20000 172 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991629 -3.4983965 -3.4975465 -3.4958128 -3.4949740 -3.4916786 -3.4911161 -2.6570054 -2.6569147 -2.6568871 -2.6567944 -2.6543339 -2.6542144 -1.2931094 -1.2930025 -1.2928861 -1.2928610 -1.2924040 -1.2923169 -1.2921901 -1.2920997 -1.2911385 -1.2911201 -0.2569121 -0.1854139 0.0787790 0.1162479 0.1797518 0.2276775 0.2420288 0.2764786 0.2876261 0.3188279 0.3364738 0.3438012 0.3511485 0.3548482 0.4156734 0.4983713 0.5390154 0.6282704 0.7031099 0.7839007 0.8404224 0.8642143 0.8861924 0.9499270 0.9660649 1.0174111 1.0795959 1.0962889 1.1478245 1.1805768 1.2441094 1.2641242 1.2700968 1.4150600 1.4502803 1.5494095 1.5738723 1.6247822 1.7290878 1.7587114 1.7721557 1.8217214 1.8605236 1.8777478 1.9018187 1.9469612 1.9999452 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.36000 0.26667 173 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991629 -3.4983964 -3.4975467 -3.4958130 -3.4949742 -3.4916788 -3.4911160 -2.6570055 -2.6569150 -2.6568869 -2.6567946 -2.6543327 -2.6542153 -1.2931256 -1.2930139 -1.2928978 -1.2928631 -1.2924067 -1.2923185 -1.2921656 -1.2920912 -1.2911286 -1.2911117 -0.2525649 -0.1904760 0.0722177 0.1074299 0.1964938 0.2316906 0.2416765 0.2762957 0.2880204 0.3145033 0.3361213 0.3409940 0.3512176 0.3548506 0.4244858 0.5184295 0.5469314 0.6204422 0.6790178 0.7835650 0.8261190 0.8501763 0.8607851 0.9338038 0.9788096 1.0319391 1.0874845 1.1087024 1.1541519 1.2022708 1.2506826 1.2715998 1.3183730 1.3782412 1.4782810 1.5203330 1.5576309 1.6104103 1.7038957 1.7521519 1.7741206 1.8248953 1.8440965 1.8633608 1.9147318 1.9518160 1.9966846 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1198.692 Mflops Seclr4(Backtransform (CPU)) : 0.040 168.384 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.36000 0.33333 174 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991777 -5.0991629 -3.4983955 -3.4975465 -3.4958131 -3.4949737 -3.4916786 -3.4911157 -2.6570053 -2.6569152 -2.6568867 -2.6567946 -2.6543313 -2.6542166 -1.2931209 -1.2929914 -1.2928910 -1.2928673 -1.2923752 -1.2923247 -1.2921418 -1.2920895 -1.2911483 -1.2910887 -0.2475672 -0.1962178 0.0686077 0.0986447 0.2110844 0.2349861 0.2413426 0.2761483 0.2882575 0.3108514 0.3342741 0.3387521 0.3512340 0.3548786 0.4399343 0.5300403 0.5553943 0.6147267 0.6609520 0.7825917 0.7981954 0.8354880 0.8562740 0.9135742 0.9887217 1.0578795 1.0715828 1.1399123 1.1682171 1.2237476 1.2379609 1.2859589 1.3445442 1.3713010 1.4714217 1.5065138 1.5491936 1.6146869 1.6929168 1.7422358 1.7655355 1.7969181 1.8318539 1.8500055 1.9059657 1.9646324 1.9787064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.103 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.36000 0.40000 175 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991777 -5.0991629 -3.4983955 -3.4975460 -3.4958133 -3.4949746 -3.4916788 -3.4911159 -2.6570055 -2.6569153 -2.6568867 -2.6567949 -2.6543305 -2.6542176 -1.2931298 -1.2929986 -1.2928882 -1.2928678 -1.2923666 -1.2923308 -1.2921406 -1.2921028 -1.2911554 -1.2910938 -0.2426662 -0.2017398 0.0675857 0.0910544 0.2223764 0.2370512 0.2409132 0.2760473 0.2882861 0.3082148 0.3313179 0.3381065 0.3512722 0.3548893 0.4601952 0.5280046 0.5582725 0.6140826 0.6596863 0.7541983 0.7932250 0.8255981 0.8589804 0.8954624 0.9958264 1.0540398 1.0920391 1.1638588 1.1879772 1.2227265 1.2316818 1.2828894 1.3400425 1.4135371 1.4447766 1.5004486 1.5428190 1.6361036 1.6890421 1.7173807 1.7581502 1.7964700 1.8230908 1.8342416 1.8622076 1.9235907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.206 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.36000 0.46667 176 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991777 -5.0991629 -3.4983950 -3.4975460 -3.4958132 -3.4949744 -3.4916794 -3.4911160 -2.6570054 -2.6569153 -2.6568866 -2.6567949 -2.6543302 -2.6542180 -1.2931298 -1.2930012 -1.2928867 -1.2928600 -1.2923673 -1.2923389 -1.2921290 -1.2921100 -1.2911621 -1.2911165 -0.2393010 -0.2054585 0.0680072 0.0862356 0.2291270 0.2379784 0.2401291 0.2759979 0.2882092 0.3068538 0.3293903 0.3379527 0.3513044 0.3548959 0.4821898 0.5121753 0.5598046 0.6123639 0.6783553 0.7202010 0.7964235 0.8191556 0.8657734 0.8810666 1.0015109 1.0428433 1.1215040 1.1752734 1.1937173 1.2105652 1.2403683 1.2669556 1.3593791 1.4014851 1.4533107 1.5025352 1.5441902 1.6199460 1.6960969 1.7363173 1.7526302 1.7901389 1.8010653 1.8233419 1.8467082 1.8946137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.40000 0.00000 177 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991646 -3.4980652 -3.4971727 -3.4961895 -3.4953051 -3.4916005 -3.4911921 -2.6570043 -2.6569383 -2.6568739 -2.6568063 -2.6543173 -2.6542272 -1.2930733 -1.2929879 -1.2928895 -1.2928706 -1.2923823 -1.2923362 -1.2921675 -1.2920864 -1.2911260 -1.2910954 -0.2474407 -0.1833806 0.0945903 0.1174692 0.1559955 0.2182362 0.2478950 0.2797079 0.2848690 0.3239145 0.3360078 0.3407272 0.3456601 0.3483890 0.4209469 0.4240286 0.5459584 0.6276336 0.7574584 0.8137818 0.8638409 0.8732366 0.9395276 0.9504026 0.9678637 0.9804545 1.0273306 1.1095843 1.1320827 1.1404731 1.1933421 1.2556028 1.2687588 1.3741053 1.5868360 1.6134742 1.6156894 1.6671163 1.7219745 1.7353837 1.7882764 1.7898810 1.8465482 1.8615813 1.8868986 1.9226416 1.9569537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.40000 0.06667 178 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991646 -3.4980652 -3.4971726 -3.4961895 -3.4953049 -3.4915991 -3.4911913 -2.6570043 -2.6569384 -2.6568737 -2.6568064 -2.6543167 -2.6542273 -1.2930715 -1.2929917 -1.2928853 -1.2928632 -1.2923759 -1.2923258 -1.2921794 -1.2920764 -1.2911100 -1.2910866 -0.2468203 -0.1838339 0.0903642 0.1152840 0.1615186 0.2196055 0.2478319 0.2797681 0.2848508 0.3233102 0.3341170 0.3416903 0.3456947 0.3483726 0.4133442 0.4375599 0.5468535 0.6271208 0.7539288 0.8085092 0.8523795 0.8846842 0.9233534 0.9406020 0.9746035 0.9872215 1.0384424 1.0988730 1.1246872 1.1740232 1.1874988 1.2461713 1.2915090 1.3745016 1.5544051 1.6144404 1.6202855 1.6715201 1.6974225 1.7433778 1.7634644 1.8307542 1.8400143 1.8719730 1.8825562 1.9494563 1.9547998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 717.754 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.40000 0.13333 179 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991646 -3.4980650 -3.4971725 -3.4961892 -3.4953056 -3.4916001 -3.4911912 -2.6570042 -2.6569387 -2.6568737 -2.6568065 -2.6543163 -2.6542280 -1.2930735 -1.2929853 -1.2928825 -1.2928698 -1.2924006 -1.2923334 -1.2921669 -1.2921005 -1.2911169 -1.2910901 -0.2449943 -0.1852007 0.0811983 0.1093036 0.1744505 0.2232130 0.2476558 0.2799338 0.2847906 0.3212946 0.3315335 0.3413524 0.3458317 0.3483576 0.4118576 0.4568667 0.5495146 0.6254875 0.7408912 0.7989202 0.8429448 0.8804362 0.8951338 0.9442103 0.9587689 1.0110573 1.0605893 1.0868907 1.1304980 1.1852355 1.2186581 1.2464191 1.3170525 1.3823807 1.5042290 1.6006301 1.6130931 1.6522049 1.6760528 1.7409971 1.7808319 1.8161894 1.8473782 1.9093192 1.9256310 1.9476368 1.9702421 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 599.567 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.40000 0.20000 180 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991646 -3.4980654 -3.4971723 -3.4961900 -3.4953062 -3.4916011 -3.4911920 -2.6570048 -2.6569390 -2.6568737 -2.6568066 -2.6543157 -2.6542290 -1.2930678 -1.2929980 -1.2929065 -1.2928782 -1.2924222 -1.2923458 -1.2921701 -1.2921090 -1.2911209 -1.2911120 -0.2420730 -0.1874808 0.0716307 0.1008723 0.1898838 0.2279678 0.2473961 0.2801822 0.2846826 0.3179597 0.3299155 0.3384505 0.3459880 0.3483649 0.4183113 0.4791677 0.5539014 0.6224868 0.7173591 0.7937008 0.8313657 0.8651479 0.8661383 0.9325442 0.9668957 1.0256641 1.0732448 1.0978501 1.1363124 1.2023735 1.2491187 1.2730258 1.3222449 1.4073671 1.4573749 1.5644295 1.5814752 1.6416614 1.6660922 1.7327440 1.7767605 1.8273166 1.8711138 1.9232008 1.9400851 1.9632468 1.9852845 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 668.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.40000 0.26667 181 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991646 -3.4980649 -3.4971724 -3.4961901 -3.4953062 -3.4916010 -3.4911922 -2.6570048 -2.6569392 -2.6568735 -2.6568067 -2.6543147 -2.6542295 -1.2930696 -1.2929937 -1.2929045 -1.2928799 -1.2924132 -1.2923447 -1.2921509 -1.2920939 -1.2911060 -1.2910950 -0.2382634 -0.1906070 0.0638512 0.0914399 0.2050521 0.2327748 0.2470993 0.2804778 0.2845316 0.3141212 0.3288841 0.3342662 0.3461152 0.3483821 0.4316666 0.5023903 0.5599623 0.6179418 0.6893044 0.7891275 0.8092112 0.8497443 0.8521103 0.9107821 0.9773634 1.0447077 1.0631356 1.1274981 1.1592684 1.2248454 1.2646285 1.3129267 1.3220963 1.3966310 1.4569238 1.5292983 1.5389040 1.6273283 1.6629137 1.7352250 1.7622428 1.8304795 1.8735935 1.9099000 1.9413307 1.9652099 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.183 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.40000 0.33333 182 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991646 -3.4980646 -3.4971725 -3.4961901 -3.4953059 -3.4916009 -3.4911927 -2.6570049 -2.6569392 -2.6568734 -2.6568067 -2.6543137 -2.6542304 -1.2930670 -1.2929857 -1.2929119 -1.2928843 -1.2924140 -1.2923432 -1.2921353 -1.2920972 -1.2911274 -1.2910777 -0.2339277 -0.1943459 0.0587130 0.0822795 0.2183638 0.2367531 0.2467738 0.2807567 0.2843454 0.3105487 0.3273368 0.3308622 0.3462205 0.3483927 0.4504388 0.5222152 0.5672664 0.6127091 0.6642384 0.7623396 0.8025067 0.8405063 0.8454609 0.8907675 0.9804081 1.0453030 1.0755266 1.1620137 1.1894415 1.2439610 1.2795983 1.2998876 1.3489564 1.3799592 1.4518785 1.5055160 1.5284696 1.6075832 1.6673502 1.7355323 1.7623550 1.7943771 1.8574742 1.8919700 1.9232266 1.9895962 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) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.40000 0.40000 183 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991646 -3.4980645 -3.4971724 -3.4961907 -3.4953062 -3.4916009 -3.4911926 -2.6570050 -2.6569394 -2.6568735 -2.6568070 -2.6543133 -2.6542311 -1.2930747 -1.2930078 -1.2929158 -1.2928989 -1.2924077 -1.2923583 -1.2921403 -1.2921017 -1.2911301 -1.2910936 -0.2297224 -0.1981253 0.0563023 0.0745731 0.2287875 0.2392291 0.2463537 0.2809551 0.2841621 0.3078020 0.3246450 0.3296860 0.3463011 0.3483921 0.4730791 0.5303034 0.5726277 0.6115122 0.6507926 0.7258963 0.8060500 0.8324479 0.8448680 0.8738245 0.9833113 1.0287706 1.1106974 1.1915868 1.2184744 1.2551073 1.2769041 1.2917169 1.3374696 1.4029128 1.4188185 1.4958707 1.5325923 1.6220923 1.6701167 1.7137138 1.7507434 1.7854129 1.8373537 1.8610264 1.9092118 1.9650685 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1134.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.350 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.46667 184 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991753 -5.0991647 -3.4980640 -3.4971722 -3.4961905 -3.4953067 -3.4916014 -3.4911926 -2.6570049 -2.6569395 -2.6568735 -2.6568070 -2.6543130 -2.6542315 -1.2930754 -1.2929836 -1.2929137 -1.2929038 -1.2923941 -1.2923687 -1.2921329 -1.2921096 -1.2911289 -1.2910999 -0.2268598 -0.2007699 0.0558760 0.0697808 0.2354753 0.2397089 0.2458388 0.2810476 0.2840464 0.3063053 0.3228012 0.3293935 0.3463484 0.3483912 0.4970772 0.5205528 0.5739864 0.6138188 0.6576913 0.6928105 0.8104395 0.8262873 0.8486316 0.8612282 0.9871109 1.0175122 1.1414814 1.1992375 1.2432844 1.2501299 1.2757753 1.2845968 1.3437114 1.3735120 1.4333688 1.4752978 1.5582552 1.6242755 1.6818078 1.7030767 1.7342168 1.7711644 1.8168805 1.8640012 1.9032525 1.9367868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.44000 0.00000 185 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4977119 -3.4967908 -3.4965739 -3.4956587 -3.4915196 -3.4912719 -2.6569995 -2.6569595 -2.6568597 -2.6568191 -2.6542982 -2.6542437 -1.2930270 -1.2929813 -1.2928933 -1.2928755 -1.2923698 -1.2923577 -1.2921414 -1.2921006 -1.2911027 -1.2910932 -0.2317847 -0.1917238 0.0898642 0.1054063 0.1734771 0.2132229 0.2535695 0.2727565 0.2931072 0.3167145 0.3371698 0.3376983 0.3428752 0.3431057 0.4131213 0.4138904 0.5628146 0.6131880 0.7736280 0.8141993 0.8719524 0.8822749 0.9202281 0.9538564 0.9560807 0.9928811 1.0048450 1.0851505 1.1351920 1.1580528 1.1912153 1.2348442 1.3179979 1.4200309 1.5787672 1.6112462 1.6507113 1.6621853 1.7111658 1.7156822 1.7665472 1.7843539 1.8571019 1.8672493 1.8875517 1.9309554 1.9602518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2280.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 573.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.44000 0.06667 186 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4977119 -3.4967911 -3.4965739 -3.4956584 -3.4915183 -3.4912713 -2.6569996 -2.6569595 -2.6568597 -2.6568192 -2.6542978 -2.6542437 -1.2930275 -1.2929891 -1.2928921 -1.2928720 -1.2923743 -1.2923505 -1.2921570 -1.2920927 -1.2910875 -1.2910785 -0.2312727 -0.1918468 0.0863992 0.1029536 0.1776854 0.2150330 0.2535269 0.2727993 0.2930751 0.3165603 0.3342651 0.3385233 0.3426557 0.3432006 0.4095955 0.4244515 0.5636002 0.6132052 0.7707992 0.8116973 0.8538196 0.8922153 0.9058453 0.9497347 0.9527440 1.0066574 1.0143412 1.0924377 1.1157358 1.1707196 1.1950248 1.2535415 1.3220915 1.4180677 1.5739527 1.5852560 1.6367810 1.6681278 1.6916700 1.7179622 1.7715949 1.8034628 1.8432021 1.8841694 1.9050720 1.9458456 1.9693317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.44000 0.13333 187 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4977117 -3.4967911 -3.4965742 -3.4956588 -3.4915188 -3.4912713 -2.6569998 -2.6569598 -2.6568598 -2.6568192 -2.6542976 -2.6542439 -1.2930334 -1.2929924 -1.2929075 -1.2928856 -1.2923866 -1.2923542 -1.2921574 -1.2921090 -1.2910930 -1.2910784 -0.2297735 -0.1922458 0.0780893 0.0963610 0.1881398 0.2197662 0.2534112 0.2729146 0.2929848 0.3160290 0.3302004 0.3368968 0.3423512 0.3432010 0.4135446 0.4408954 0.5659178 0.6131652 0.7591557 0.8048230 0.8364272 0.8731150 0.8892316 0.9346654 0.9623097 1.0279551 1.0342665 1.1022842 1.1040053 1.1686519 1.2359840 1.2809269 1.3371327 1.4130846 1.5291338 1.5756134 1.6035584 1.6419888 1.6678843 1.7231029 1.7760059 1.8190351 1.8808930 1.9033727 1.9421166 1.9641308 1.9992149 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.44000 0.20000 188 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4977112 -3.4967909 -3.4965746 -3.4956595 -3.4915196 -3.4912718 -2.6569998 -2.6569602 -2.6568597 -2.6568193 -2.6542972 -2.6542445 -1.2930298 -1.2929983 -1.2929092 -1.2928936 -1.2924218 -1.2923604 -1.2921468 -1.2921078 -1.2910980 -1.2910885 -0.2273999 -0.1929963 0.0683942 0.0873163 0.2011697 0.2259492 0.2532407 0.2730855 0.2928450 0.3149257 0.3263320 0.3330647 0.3422297 0.3431726 0.4246358 0.4614781 0.5696560 0.6127965 0.7353734 0.7952748 0.8211009 0.8520846 0.8708437 0.9124146 0.9788822 1.0412343 1.0464946 1.1091667 1.1193989 1.1889184 1.2812447 1.3015572 1.3607740 1.4096932 1.4800441 1.5471673 1.5764321 1.6129382 1.6400991 1.7114247 1.7754827 1.8657441 1.9105536 1.9435607 1.9542231 1.9726608 1.9982605 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1154.296 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.26667 189 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4977109 -3.4967906 -3.4965746 -3.4956592 -3.4915200 -3.4912719 -2.6569997 -2.6569601 -2.6568596 -2.6568193 -2.6542965 -2.6542448 -1.2930245 -1.2929868 -1.2929011 -1.2928955 -1.2924110 -1.2923532 -1.2921281 -1.2921060 -1.2910826 -1.2910732 -0.2243539 -0.1941768 0.0596274 0.0775157 0.2141768 0.2321929 0.2530378 0.2732801 0.2926808 0.3130143 0.3234509 0.3284292 0.3422166 0.3431575 0.4414918 0.4847193 0.5746168 0.6117121 0.7047722 0.7711697 0.8130016 0.8434610 0.8547064 0.8906879 0.9825376 1.0375871 1.0632213 1.1345169 1.1498593 1.2205980 1.3051362 1.3365439 1.3667715 1.4098820 1.4481541 1.5046755 1.5520341 1.6012934 1.6098994 1.6904219 1.7944412 1.8736640 1.9114511 1.9443986 1.9536764 1.9803391 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2156.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.953 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.44000 0.33333 190 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4977112 -3.4967908 -3.4965747 -3.4956594 -3.4915203 -3.4912730 -2.6570000 -2.6569604 -2.6568597 -2.6568193 -2.6542961 -2.6542457 -1.2930294 -1.2929762 -1.2929142 -1.2928969 -1.2924225 -1.2923770 -1.2921393 -1.2921082 -1.2911156 -1.2910751 -0.2209600 -0.1957879 0.0530208 0.0683396 0.2255893 0.2374639 0.2528108 0.2734588 0.2925176 0.3105256 0.3216005 0.3241876 0.3422291 0.3431432 0.4627665 0.5080558 0.5804580 0.6096602 0.6744507 0.7359746 0.8141729 0.8394168 0.8433571 0.8716850 0.9789409 1.0213645 1.0959993 1.1684563 1.1848844 1.2533676 1.3140159 1.3475227 1.3694862 1.3957203 1.4296847 1.4867271 1.5355124 1.5865775 1.6047505 1.6728911 1.8090198 1.8242611 1.8854925 1.9165928 1.9678524 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2673.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2187.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 629.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.44000 0.40000 191 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991665 -3.4977111 -3.4967910 -3.4965748 -3.4956598 -3.4915209 -3.4912724 -2.6570002 -2.6569606 -2.6568597 -2.6568196 -2.6542958 -2.6542462 -1.2930386 -1.2929860 -1.2929245 -1.2929139 -1.2924201 -1.2924001 -1.2921290 -1.2921229 -1.2911061 -1.2910913 -0.2177480 -0.1976091 0.0490803 0.0609399 0.2344290 0.2409914 0.2525392 0.2735917 0.2923826 0.3082221 0.3197184 0.3217833 0.3422521 0.3431322 0.4868082 0.5255988 0.5857029 0.6081938 0.6517109 0.7000054 0.8181790 0.8362104 0.8371774 0.8564709 0.9766062 1.0063597 1.1320780 1.2003191 1.2188601 1.2761519 1.3118255 1.3368058 1.3556798 1.3861783 1.4151199 1.4726772 1.5407103 1.6012144 1.6112663 1.6637262 1.7502114 1.8057447 1.8631558 1.9230725 1.9632918 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) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2015.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 608.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.613 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.44000 0.46667 192 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991666 -3.4977121 -3.4967913 -3.4965746 -3.4956599 -3.4915195 -3.4912728 -2.6570006 -2.6569606 -2.6568599 -2.6568196 -2.6542958 -2.6542461 -1.2930422 -1.2930028 -1.2929307 -1.2929227 -1.2924404 -1.2924021 -1.2921367 -1.2921094 -1.2910989 -1.2910844 -0.2156085 -0.1989891 0.0475832 0.0565319 0.2400234 0.2421149 0.2522609 0.2736632 0.2923061 0.3068594 0.3180674 0.3211745 0.3422616 0.3431277 0.5105158 0.5270413 0.5867372 0.6116995 0.6456316 0.6693995 0.8225193 0.8317927 0.8374996 0.8461547 0.9771776 0.9963556 1.1629735 1.2144357 1.2446075 1.2741982 1.3215366 1.3374622 1.3406360 1.3525736 1.4256271 1.4489077 1.5603285 1.6095682 1.6365434 1.6737231 1.7046904 1.7478592 1.8834434 1.9270226 1.9594416 1.9894907 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.48000 0.00000 193 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991686 -3.4973420 -3.4969603 -3.4964076 -3.4960285 -3.4914372 -3.4913542 -2.6569908 -2.6569772 -2.6568462 -2.6568324 -2.6542796 -2.6542613 -1.2930263 -1.2930062 -1.2929001 -1.2928875 -1.2923930 -1.2923770 -1.2921271 -1.2921174 -1.2910962 -1.2910938 -0.2167120 -0.2030663 0.0905745 0.0960818 0.1898407 0.2035794 0.2596355 0.2660432 0.3013300 0.3092437 0.3358603 0.3364545 0.3411242 0.3415855 0.4090558 0.4091209 0.5800134 0.5970365 0.7899051 0.8046332 0.8805933 0.8919855 0.9128399 0.9317488 0.9654960 0.9823472 1.0232844 1.0538450 1.1490860 1.1628528 1.1913363 1.2113301 1.3811770 1.4304992 1.5592907 1.5967117 1.6493306 1.6683650 1.7025856 1.7191358 1.7880553 1.7968244 1.8358206 1.8668557 1.8812193 1.9032377 1.9819628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 830.077 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.48000 0.06667 194 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991686 -3.4973420 -3.4969601 -3.4964078 -3.4960280 -3.4914358 -3.4913534 -2.6569906 -2.6569772 -2.6568460 -2.6568326 -2.6542791 -2.6542611 -1.2930106 -1.2929995 -1.2929145 -1.2928901 -1.2923767 -1.2923695 -1.2921440 -1.2921079 -1.2910849 -1.2910798 -0.2163524 -0.2029160 0.0875316 0.0933513 0.1930831 0.2060249 0.2596168 0.2660550 0.3012961 0.3091932 0.3344334 0.3357800 0.3407733 0.3412292 0.4104223 0.4154241 0.5806395 0.5974172 0.7878420 0.8030474 0.8635181 0.8795758 0.9140185 0.9317366 0.9667765 0.9881045 1.0342535 1.0627498 1.1326731 1.1519318 1.2137516 1.2348984 1.3824061 1.4300464 1.5569430 1.5887491 1.6169892 1.6421821 1.7070279 1.7296152 1.7960855 1.8060367 1.8268703 1.8737368 1.9051014 1.9271601 1.9847100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.605 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.48000 0.13333 195 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991685 -3.4973413 -3.4969601 -3.4964076 -3.4960282 -3.4914362 -3.4913532 -2.6569906 -2.6569773 -2.6568460 -2.6568325 -2.6542790 -2.6542610 -1.2930100 -1.2930015 -1.2928997 -1.2928934 -1.2923694 -1.2923618 -1.2921284 -1.2921138 -1.2910794 -1.2910750 -0.2153122 -0.2025032 0.0798184 0.0861845 0.2013548 0.2123570 0.2595722 0.2660867 0.3012063 0.3090372 0.3309106 0.3331379 0.3403578 0.3406016 0.4191686 0.4283144 0.5824619 0.5984908 0.7784785 0.7962589 0.8410696 0.8550684 0.9010388 0.9164186 0.9827972 1.0073443 1.0501697 1.0751877 1.1237979 1.1457007 1.2560539 1.2752200 1.3861904 1.4282884 1.5479975 1.5550782 1.5783130 1.6046474 1.6821164 1.7084517 1.8187323 1.8390833 1.8590000 1.8885268 1.9459111 1.9676735 1.9979741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2326.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.48000 0.20000 196 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991686 -3.4973411 -3.4969601 -3.4964074 -3.4960282 -3.4914365 -3.4913539 -2.6569907 -2.6569772 -2.6568461 -2.6568324 -2.6542788 -2.6542610 -1.2930035 -1.2929888 -1.2929168 -1.2928971 -1.2923739 -1.2923571 -1.2921299 -1.2921146 -1.2910837 -1.2910792 -0.2137058 -0.2019346 0.0701295 0.0767070 0.2119060 0.2205446 0.2594995 0.2661319 0.3010584 0.3087582 0.3265145 0.3289486 0.3401136 0.3402903 0.4340429 0.4463444 0.5853119 0.6000305 0.7560792 0.7779153 0.8276229 0.8394887 0.8806958 0.8947702 0.9975158 1.0206514 1.0613758 1.0845354 1.1410909 1.1649368 1.3026302 1.3169847 1.3925632 1.4237394 1.5048374 1.5225761 1.5526834 1.5822891 1.6422836 1.6715369 1.8379412 1.8931174 1.9050070 1.9209021 1.9670196 1.9800357 1.9976975 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) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2622.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2360.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.48000 0.26667 197 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991686 -3.4973409 -3.4969603 -3.4964076 -3.4960282 -3.4914372 -3.4913545 -2.6569908 -2.6569778 -2.6568460 -2.6568325 -2.6542788 -2.6542614 -1.2930030 -1.2929814 -1.2929130 -1.2929060 -1.2924203 -1.2923796 -1.2921283 -1.2921139 -1.2910808 -1.2910719 -0.2117230 -0.2013677 0.0606453 0.0668715 0.2225175 0.2288029 0.2594133 0.2661839 0.3008721 0.3083164 0.3222043 0.3243450 0.3399824 0.3401722 0.4537077 0.4682053 0.5889141 0.6016853 0.7243847 0.7470035 0.8240014 0.8347421 0.8619295 0.8741588 0.9954746 1.0144862 1.0850728 1.1092293 1.1730283 1.1973362 1.3454255 1.3534364 1.3970244 1.4128145 1.4640933 1.4818203 1.5453117 1.5646764 1.6049980 1.6377151 1.8616338 1.9006439 1.9285549 1.9407370 1.9490543 1.9758725 1.9938528 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 623.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.350 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.48000 0.33333 198 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991686 -3.4973408 -3.4969608 -3.4964080 -3.4960285 -3.4914379 -3.4913545 -2.6569910 -2.6569780 -2.6568461 -2.6568325 -2.6542786 -2.6542616 -1.2930060 -1.2929826 -1.2929264 -1.2929153 -1.2924195 -1.2923930 -1.2921330 -1.2921216 -1.2910801 -1.2910735 -0.2096294 -0.2009674 0.0527739 0.0581174 0.2317612 0.2359022 0.2593187 0.2662336 0.3006703 0.3076648 0.3186217 0.3201503 0.3399198 0.3401154 0.4767826 0.4921761 0.5928771 0.6030304 0.6907275 0.7116732 0.8251998 0.8339121 0.8473838 0.8569670 0.9861631 1.0010023 1.1189404 1.1434867 1.2086224 1.2323759 1.3661030 1.3718999 1.3911318 1.3956472 1.4349609 1.4617743 1.5434982 1.5606587 1.5804100 1.6146213 1.8353098 1.8538573 1.9009132 1.9638583 1.9699755 1.9979191 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2024.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 1079.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.837 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.48000 0.40000 199 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4973415 -3.4969609 -3.4964080 -3.4960287 -3.4914383 -3.4913554 -2.6569914 -2.6569781 -2.6568461 -2.6568327 -2.6542787 -2.6542621 -1.2930188 -1.2929983 -1.2929302 -1.2929209 -1.2924368 -1.2924317 -1.2921320 -1.2921264 -1.2911014 -1.2910923 -0.2077752 -0.2008336 0.0473477 0.0514876 0.2387128 0.2409905 0.2592196 0.2662779 0.3004796 0.3068599 0.3161933 0.3169367 0.3398863 0.3400855 0.5010448 0.5147535 0.5964846 0.6039697 0.6610805 0.6778394 0.8280012 0.8334807 0.8382239 0.8442848 0.9783833 0.9888643 1.1551348 1.1788403 1.2413430 1.2624938 1.3382868 1.3591509 1.3828155 1.3990340 1.4236439 1.4451363 1.5453088 1.5686868 1.5908195 1.6126333 1.7689114 1.7889404 1.9284307 1.9773103 1.9892049 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 614.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.231 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.48000 0.46667 200 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991708 -5.0991686 -3.4973420 -3.4969602 -3.4964075 -3.4960284 -3.4914369 -3.4913543 -2.6569914 -2.6569780 -2.6568462 -2.6568328 -2.6542785 -2.6542619 -1.2930178 -1.2930054 -1.2929244 -1.2929198 -1.2924247 -1.2924219 -1.2921229 -1.2921176 -1.2910798 -1.2910742 -0.2066169 -0.2008885 0.0447020 0.0478189 0.2427173 0.2434289 0.2591413 0.2663107 0.3003574 0.3062409 0.3150240 0.3152052 0.3398766 0.3400782 0.5214863 0.5277574 0.5976368 0.6061295 0.6438269 0.6521845 0.8306451 0.8323553 0.8345161 0.8371201 0.9747900 0.9814302 1.1850224 1.2053691 1.2587923 1.2753302 1.3231036 1.3343323 1.3842906 1.3892280 1.4187082 1.4326431 1.5438630 1.5694030 1.6293300 1.6438943 1.7125719 1.7278886 1.9530012 1.9809417 1.9968230 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 280.775 Mflops Seclr4(Backtransform (CPU)) : 0.040 168.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.08000 0.00000 201 MATRIX SIZE 616 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991891 -5.0991564 -3.4997676 -3.4993048 -3.4940378 -3.4935889 -3.4920296 -3.4907754 -2.6569659 -2.6569496 -2.6567621 -2.6567420 -2.6544272 -2.6541520 -1.2935094 -1.2932750 -1.2928348 -1.2926476 -1.2923199 -1.2922636 -1.2920540 -1.2919741 -1.2913509 -1.2913096 -0.3329134 -0.1876749 0.0602005 0.1630853 0.2092948 0.2226646 0.2405783 0.2929387 0.3205159 0.3207994 0.3455446 0.3798115 0.3878212 0.3898319 0.4480129 0.5536063 0.5991553 0.6260077 0.7502550 0.7507720 0.7521906 0.8018731 0.8238104 0.8701265 1.0038302 1.0464659 1.0520854 1.1486407 1.1731962 1.1879973 1.2085252 1.2873340 1.3227637 1.3822191 1.4768492 1.5071722 1.5159046 1.5172123 1.5648645 1.6353180 1.6508584 1.6752701 1.7809447 1.7912586 1.7927587 1.9304946 1.9941156 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 588.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.08000 0.06667 202 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991891 -5.0991564 -3.4997674 -3.4993048 -3.4940380 -3.4935876 -3.4920296 -3.4907753 -2.6569654 -2.6569497 -2.6567621 -2.6567420 -2.6544268 -2.6541526 -1.2935071 -1.2932757 -1.2928271 -1.2926379 -1.2923072 -1.2922784 -1.2920834 -1.2919658 -1.2913587 -1.2913032 -0.3320490 -0.1900868 0.0628306 0.1634297 0.2089700 0.2223160 0.2405722 0.2936453 0.3184023 0.3240449 0.3456063 0.3804443 0.3880512 0.3898348 0.4483138 0.5411404 0.6095230 0.6200556 0.7436083 0.7505342 0.7560967 0.8057701 0.8298396 0.8690901 0.9928933 1.0529728 1.0649716 1.1516670 1.1605246 1.1893201 1.2118664 1.2920349 1.3137479 1.3814802 1.4678519 1.4834236 1.5107192 1.5321880 1.5909641 1.6209908 1.6566586 1.6988003 1.7732529 1.7788123 1.7988663 1.9335186 1.9900093 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 697.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.360 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.08000 0.13333 203 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991891 -5.0991564 -3.4997689 -3.4993049 -3.4940385 -3.4935882 -3.4920286 -3.4907764 -2.6569652 -2.6569497 -2.6567625 -2.6567429 -2.6544253 -2.6541548 -1.2935296 -1.2932973 -1.2928314 -1.2926419 -1.2923348 -1.2923059 -1.2920787 -1.2920179 -1.2913465 -1.2913106 -0.3294900 -0.1968499 0.0701126 0.1644173 0.2080865 0.2213662 0.2405402 0.2956149 0.3170597 0.3287240 0.3457598 0.3823436 0.3887100 0.3898409 0.4492277 0.5179739 0.6053702 0.6239414 0.7319853 0.7507425 0.7629788 0.8187746 0.8402420 0.8667661 0.9820093 1.0586737 1.0909512 1.1398917 1.1598082 1.1923811 1.2113789 1.2918050 1.3060670 1.3757643 1.4432303 1.4524069 1.5104343 1.5556792 1.6178239 1.6209757 1.6647288 1.7314830 1.7625253 1.7650968 1.8121362 1.9238572 1.9604423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.08000 0.20000 204 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991891 -5.0991564 -3.4997686 -3.4993048 -3.4940378 -3.4935876 -3.4920277 -3.4907784 -2.6569648 -2.6569493 -2.6567626 -2.6567430 -2.6544229 -2.6541569 -1.2935211 -1.2932731 -1.2928242 -1.2926462 -1.2922816 -1.2922555 -1.2920650 -1.2920272 -1.2913359 -1.2912817 -0.3253503 -0.2067779 0.0804730 0.1659108 0.2069777 0.2200448 0.2405049 0.2984605 0.3163843 0.3347700 0.3459911 0.3854602 0.3896021 0.3900030 0.4508037 0.4932112 0.5871274 0.6271008 0.7291431 0.7514441 0.7671453 0.8382920 0.8469150 0.8673746 0.9829268 1.0676468 1.0860873 1.1418610 1.1706390 1.1913727 1.2113963 1.2703593 1.3258086 1.3583782 1.4065051 1.4387024 1.5104140 1.5820584 1.6213210 1.6268486 1.6795325 1.7234170 1.7789118 1.7897842 1.8310116 1.8896861 1.9498628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.593 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.08000 0.26667 205 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991891 -5.0991564 -3.4997682 -3.4993042 -3.4940379 -3.4935877 -3.4920278 -3.4907792 -2.6569644 -2.6569489 -2.6567628 -2.6567435 -2.6544204 -2.6541599 -1.2934886 -1.2932348 -1.2928103 -1.2926616 -1.2922745 -1.2922465 -1.2920822 -1.2920677 -1.2913292 -1.2912686 -0.3198679 -0.2184095 0.0918976 0.1676395 0.2060392 0.2186166 0.2404686 0.3016726 0.3161547 0.3422354 0.3462604 0.3895345 0.3897825 0.3911050 0.4530605 0.4690159 0.5687666 0.6165845 0.7365837 0.7539315 0.7685863 0.8468432 0.8511527 0.8863935 0.9932185 1.0541899 1.0851419 1.1439705 1.1709987 1.1828872 1.2297133 1.2687313 1.3287240 1.3472243 1.3750261 1.4285842 1.5203726 1.5690089 1.6333892 1.6371196 1.6920534 1.7093659 1.8150539 1.8224540 1.8239219 1.8980804 1.9169235 1.9952346 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 577.148 Mflops Seclr4(Backtransform (CPU)) : 0.010 683.021 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.08000 0.33333 206 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991892 -5.0991564 -3.4997684 -3.4993042 -3.4940378 -3.4935876 -3.4920276 -3.4907794 -2.6569642 -2.6569487 -2.6567632 -2.6567438 -2.6544179 -2.6541627 -1.2934854 -1.2932400 -1.2928053 -1.2926709 -1.2922763 -1.2922326 -1.2921007 -1.2920819 -1.2913272 -1.2912848 -0.3135153 -0.2302283 0.1023909 0.1692120 0.2056428 0.2173298 0.2404403 0.3046892 0.3161886 0.3465145 0.3512325 0.3897962 0.3924126 0.3938677 0.4465314 0.4558774 0.5524023 0.6006082 0.7427491 0.7605317 0.7686818 0.8452703 0.8598626 0.9209889 0.9978042 1.0315167 1.1051880 1.1319519 1.1348221 1.1930603 1.2584199 1.2869593 1.2942081 1.3496009 1.3687052 1.4227335 1.5281220 1.5399061 1.6268555 1.6763036 1.6782136 1.7185210 1.7999789 1.8284913 1.8671492 1.8846720 1.9432841 1.9580200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.402 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.08000 0.40000 207 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991892 -5.0991564 -3.4997685 -3.4993042 -3.4940378 -3.4935878 -3.4920281 -3.4907795 -2.6569639 -2.6569484 -2.6567634 -2.6567441 -2.6544159 -2.6541648 -1.2934810 -1.2932426 -1.2927971 -1.2926805 -1.2922392 -1.2922012 -1.2921143 -1.2921018 -1.2913282 -1.2912802 -0.3072614 -0.2405136 0.1103060 0.1702916 0.2058208 0.2163719 0.2404211 0.3070151 0.3163200 0.3467087 0.3616599 0.3897997 0.3935104 0.3967512 0.4275507 0.4587937 0.5397636 0.5864184 0.7445286 0.7670549 0.7683243 0.8428838 0.8781745 0.9607980 0.9720130 1.0377741 1.0919696 1.1158557 1.1319004 1.2019837 1.2490840 1.2913824 1.3104805 1.3332431 1.3877533 1.4241202 1.4872232 1.5644709 1.6030557 1.6728373 1.7046918 1.7199450 1.8044615 1.8220982 1.8584340 1.8791323 1.9756506 1.9772240 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2635.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2156.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 958.290 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.704 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.08000 0.46667 208 MATRIX SIZE 619 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991892 -5.0991564 -3.4997687 -3.4993044 -3.4940380 -3.4935879 -3.4920283 -3.4907801 -2.6569638 -2.6569486 -2.6567636 -2.6567445 -2.6544150 -2.6541661 -1.2934801 -1.2932472 -1.2927968 -1.2926952 -1.2922409 -1.2922098 -1.2921576 -1.2921174 -1.2913285 -1.2912859 -0.3029872 -0.2469148 0.1145328 0.1707872 0.2061559 0.2158578 0.2404103 0.3082774 0.3164240 0.3468139 0.3716297 0.3897997 0.3941388 0.3951267 0.4166027 0.4607967 0.5326759 0.5782384 0.7449249 0.7680224 0.7699077 0.8414901 0.9053741 0.9380105 1.0032464 1.0475938 1.0482278 1.1045279 1.1585504 1.2074907 1.2171950 1.3036036 1.3146973 1.3406642 1.3963688 1.4343059 1.4577997 1.5761147 1.5899300 1.6665250 1.6888598 1.7643185 1.8014086 1.8174253 1.8323364 1.8768725 1.9818123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2314.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.12000 0.00000 209 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991882 -5.0991568 -3.4997648 -3.4990795 -3.4942620 -3.4935944 -3.4920039 -3.4907999 -2.6569707 -2.6569452 -2.6567764 -2.6567451 -2.6544201 -2.6541560 -1.2934671 -1.2931985 -1.2928308 -1.2926599 -1.2923161 -1.2922747 -1.2920893 -1.2919587 -1.2913273 -1.2912698 -0.3277996 -0.1855222 0.0658464 0.1642980 0.2033039 0.2242422 0.2428343 0.2771031 0.3171736 0.3219424 0.3469045 0.3686901 0.3816315 0.3873624 0.4520907 0.5541647 0.5742621 0.6180056 0.7412805 0.7678922 0.7758896 0.8069997 0.8308871 0.9009488 1.0016546 1.0235967 1.0650021 1.1338153 1.1794550 1.1801466 1.1967412 1.2948192 1.3083788 1.3925222 1.4690114 1.4855007 1.5069974 1.5388879 1.5495781 1.6659033 1.6721205 1.6968358 1.7999878 1.8240702 1.8331996 1.9727268 1.9900128 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) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.12000 0.06667 210 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991882 -5.0991568 -3.4997651 -3.4990796 -3.4942622 -3.4935947 -3.4920042 -3.4908003 -2.6569709 -2.6569453 -2.6567764 -2.6567452 -2.6544196 -2.6541566 -1.2934636 -1.2932104 -1.2928308 -1.2926724 -1.2923307 -1.2922772 -1.2921028 -1.2919840 -1.2913163 -1.2912793 -0.3269419 -0.1878387 0.0682309 0.1647454 0.2028966 0.2238536 0.2428153 0.2779899 0.3162223 0.3240006 0.3470105 0.3692412 0.3817890 0.3873589 0.4524372 0.5372097 0.5862058 0.6159863 0.7432025 0.7606190 0.7797251 0.8083638 0.8363375 0.8997678 0.9963523 1.0251169 1.0771817 1.1232051 1.1734959 1.1907342 1.1998619 1.2915588 1.3096500 1.3872361 1.4514590 1.4797437 1.5166469 1.5340469 1.5754785 1.6434525 1.6843019 1.7201053 1.7925492 1.8156109 1.8323446 1.9434781 1.9829055 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.12000 0.13333 211 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991882 -5.0991568 -3.4997653 -3.4990802 -3.4942618 -3.4935947 -3.4920024 -3.4908008 -2.6569706 -2.6569451 -2.6567766 -2.6567456 -2.6544180 -2.6541584 -1.2934599 -1.2932194 -1.2928225 -1.2926720 -1.2923282 -1.2922842 -1.2921069 -1.2919949 -1.2913213 -1.2912795 -0.3244024 -0.1943510 0.0748227 0.1659982 0.2018607 0.2227999 0.2427704 0.2804480 0.3148962 0.3285533 0.3473839 0.3709054 0.3822633 0.3873557 0.4535044 0.5127635 0.5855174 0.6208273 0.7401104 0.7541029 0.7903280 0.8132215 0.8453620 0.8965925 0.9891962 1.0333156 1.0850466 1.1154647 1.1706264 1.1979917 1.2068256 1.2869139 1.3118025 1.3767801 1.4190078 1.4706593 1.5197267 1.5495222 1.6033085 1.6426567 1.6894072 1.7552311 1.7796126 1.7902157 1.8468925 1.8939478 1.9877681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.12000 0.20000 212 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991882 -5.0991568 -3.4997659 -3.4990795 -3.4942619 -3.4935945 -3.4920021 -3.4908033 -2.6569703 -2.6569448 -2.6567769 -2.6567461 -2.6544161 -2.6541608 -1.2934628 -1.2932038 -1.2928184 -1.2926675 -1.2923133 -1.2922501 -1.2920861 -1.2920414 -1.2913170 -1.2912493 -0.3202948 -0.2039544 0.0841680 0.1677490 0.2006765 0.2213830 0.2427103 0.2839513 0.3138432 0.3345008 0.3482345 0.3736363 0.3830390 0.3873522 0.4553211 0.4885242 0.5702019 0.6254054 0.7365545 0.7552625 0.7991545 0.8250955 0.8541789 0.8921216 0.9888441 1.0474755 1.0596697 1.1290832 1.1717667 1.1911717 1.2218494 1.2790980 1.3268782 1.3623716 1.3885215 1.4614520 1.5124101 1.5736344 1.6228866 1.6499165 1.6963725 1.7482205 1.7810644 1.8063628 1.8383256 1.8831222 1.9724427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 959.777 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.192 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.12000 0.26667 213 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991882 -5.0991568 -3.4997658 -3.4990795 -3.4942620 -3.4935944 -3.4920023 -3.4908033 -2.6569699 -2.6569446 -2.6567772 -2.6567465 -2.6544135 -2.6541635 -1.2934591 -1.2932004 -1.2928003 -1.2926790 -1.2922813 -1.2922421 -1.2921048 -1.2920615 -1.2913184 -1.2912503 -0.3148543 -0.2152605 0.0944301 0.1694239 0.2000574 0.2198824 0.2426531 0.2878448 0.3130361 0.3406100 0.3506070 0.3772333 0.3841269 0.3873437 0.4577716 0.4657221 0.5523027 0.6169342 0.7462928 0.7572052 0.8029114 0.8337967 0.8714364 0.8897772 0.9944109 1.0239190 1.0728404 1.1220474 1.1704157 1.1827146 1.2408847 1.2863122 1.3338857 1.3558551 1.3649051 1.4536770 1.5097862 1.5819242 1.6337503 1.6528006 1.7026148 1.7269584 1.7989041 1.8094706 1.8407990 1.9199568 1.9327928 1.9844452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) : 0.7 number of local orbitals, nlo (hamilt) 68 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 574.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.805 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.12000 0.33333 214 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991883 -5.0991568 -3.4997662 -3.4990796 -3.4942620 -3.4935939 -3.4920024 -3.4908038 -2.6569696 -2.6569444 -2.6567775 -2.6567469 -2.6544112 -2.6541662 -1.2934535 -1.2932080 -1.2927922 -1.2926820 -1.2922858 -1.2922304 -1.2921230 -1.2920898 -1.2913143 -1.2912668 -0.3085485 -0.2268011 0.1038441 0.1703747 0.2005251 0.2185562 0.2426097 0.2914559 0.3124259 0.3441472 0.3570290 0.3810033 0.3856949 0.3873310 0.4441823 0.4615100 0.5355279 0.6012389 0.7550373 0.7670756 0.8051087 0.8388252 0.8755992 0.9128589 0.9832928 1.0096180 1.0961694 1.1042484 1.1417498 1.1911462 1.2635101 1.2930244 1.3204647 1.3495669 1.3809069 1.4498605 1.5163558 1.5525024 1.6397891 1.6643889 1.6957836 1.7152492 1.7896769 1.8322806 1.8681747 1.9050839 1.9433077 1.9696454 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.674 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.12000 0.40000 215 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991883 -5.0991568 -3.4997666 -3.4990798 -3.4942620 -3.4935938 -3.4920024 -3.4908039 -2.6569694 -2.6569442 -2.6567778 -2.6567472 -2.6544092 -2.6541682 -1.2934501 -1.2932171 -1.2927909 -1.2926986 -1.2922537 -1.2922048 -1.2921329 -1.2921024 -1.2913147 -1.2912609 -0.3023360 -0.2368853 0.1109807 0.1704489 0.2018376 0.2175818 0.2425784 0.2942052 0.3120072 0.3453571 0.3667038 0.3836738 0.3873092 0.3879753 0.4257433 0.4650791 0.5220088 0.5865464 0.7562529 0.7801520 0.8067903 0.8518778 0.8720017 0.9468567 0.9516959 1.0201368 1.0713140 1.1012159 1.1428373 1.1987109 1.2600580 1.2765388 1.3409927 1.3518608 1.4037056 1.4540245 1.5123450 1.5317063 1.6099212 1.6672157 1.7040696 1.7148798 1.8072762 1.8320761 1.8504604 1.9093906 1.9605434 1.9878093 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 588.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.12000 0.46667 216 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991883 -5.0991568 -3.4997662 -3.4990794 -3.4942620 -3.4935951 -3.4920025 -3.4908038 -2.6569692 -2.6569440 -2.6567779 -2.6567475 -2.6544081 -2.6541694 -1.2934395 -1.2932171 -1.2927929 -1.2927094 -1.2922443 -1.2921804 -1.2921516 -1.2921181 -1.2913099 -1.2912669 -0.2980847 -0.2431829 0.1148310 0.1701862 0.2029533 0.2170719 0.2425565 0.2956804 0.3117988 0.3457560 0.3755789 0.3855321 0.3872954 0.3892183 0.4126091 0.4677520 0.5140739 0.5779122 0.7566149 0.7854976 0.8077515 0.8668822 0.8794674 0.9127289 0.9912267 1.0275092 1.0362656 1.0847201 1.1743199 1.2021907 1.2266424 1.2766698 1.3484400 1.3731937 1.4151570 1.4665990 1.4831322 1.5464702 1.5790586 1.6456499 1.7139803 1.7445655 1.7990620 1.8169805 1.8618218 1.8949332 1.9763697 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.16000 0.00000 217 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991869 -5.0991574 -3.4997144 -3.4988171 -3.4945252 -3.4936499 -3.4919693 -3.4908338 -2.6569780 -2.6569389 -2.6567953 -2.6567497 -2.6544108 -2.6541617 -1.2934123 -1.2931517 -1.2928091 -1.2927106 -1.2923509 -1.2922686 -1.2921611 -1.2920114 -1.2913054 -1.2912429 -0.3207170 -0.1827954 0.0736805 0.1646809 0.1950954 0.2261765 0.2462097 0.2569652 0.3133488 0.3234661 0.3466313 0.3602023 0.3753007 0.3839083 0.4581095 0.5434771 0.5474893 0.6186208 0.7312473 0.7795239 0.7874578 0.8320784 0.8501783 0.9308713 0.9868940 1.0194252 1.0804337 1.0952392 1.1593221 1.1789051 1.2218624 1.2791916 1.2995341 1.4027410 1.4656522 1.4676610 1.5047186 1.5281827 1.5763535 1.6932681 1.6985538 1.7326528 1.8286284 1.8565897 1.8826454 1.9564008 1.9798005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 650.272 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.726 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.06667 218 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991869 -5.0991574 -3.4997138 -3.4988170 -3.4945250 -3.4936497 -3.4919689 -3.4908342 -2.6569778 -2.6569387 -2.6567952 -2.6567496 -2.6544100 -2.6541622 -1.2934005 -1.2931327 -1.2928023 -1.2926956 -1.2923433 -1.2922630 -1.2921416 -1.2919870 -1.2912941 -1.2912452 -0.3198693 -0.1849740 0.0756582 0.1653766 0.1945131 0.2257426 0.2461819 0.2581480 0.3130643 0.3245623 0.3470043 0.3606280 0.3754181 0.3839068 0.4585364 0.5218576 0.5653862 0.6164538 0.7330265 0.7721012 0.7916594 0.8349570 0.8520010 0.9302155 0.9868706 1.0191591 1.0825076 1.0919509 1.1578134 1.1822497 1.2271298 1.2701882 1.3114661 1.3939992 1.4310805 1.4845528 1.5204834 1.5359475 1.5780883 1.6674677 1.7216218 1.7481043 1.8204682 1.8532126 1.8726085 1.9139976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.13333 219 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991869 -5.0991574 -3.4997142 -3.4988175 -3.4945245 -3.4936497 -3.4919668 -3.4908350 -2.6569776 -2.6569386 -2.6567953 -2.6567501 -2.6544085 -2.6541635 -1.2933954 -1.2931387 -1.2928008 -1.2926978 -1.2923327 -1.2922706 -1.2921250 -1.2920142 -1.2912863 -1.2912179 -0.3173598 -0.1911240 0.0811077 0.1672358 0.1930910 0.2246205 0.2461043 0.2613475 0.3123207 0.3275749 0.3482268 0.3619089 0.3757631 0.3838999 0.4598140 0.4983905 0.5712132 0.6176136 0.7323564 0.7627051 0.8033193 0.8385580 0.8561337 0.9287743 0.9840290 1.0274839 1.0580728 1.1098270 1.1530399 1.1841288 1.2403979 1.2703145 1.3200660 1.3808386 1.3938582 1.4913450 1.5403207 1.5458377 1.5841150 1.6667383 1.7270010 1.7792211 1.8089439 1.8205225 1.8654250 1.8843393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.16000 0.20000 220 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991869 -5.0991574 -3.4997139 -3.4988171 -3.4945245 -3.4936493 -3.4919668 -3.4908365 -2.6569772 -2.6569383 -2.6567955 -2.6567503 -2.6544066 -2.6541658 -1.2933822 -1.2931316 -1.2927958 -1.2927003 -1.2923139 -1.2922404 -1.2921348 -1.2920300 -1.2912861 -1.2912172 -0.3133008 -0.2002522 0.0887933 0.1694265 0.1918909 0.2231896 0.2460055 0.2657838 0.3112797 0.3317123 0.3506977 0.3640237 0.3763493 0.3838917 0.4619272 0.4763130 0.5599692 0.6229243 0.7290006 0.7611244 0.8188881 0.8419345 0.8617219 0.9266887 0.9808659 1.0267738 1.0479320 1.1123640 1.1542753 1.1831266 1.2533792 1.2848378 1.3184437 1.3651362 1.3764951 1.4908066 1.5361843 1.5563828 1.6085082 1.6787675 1.7284854 1.7652572 1.7950634 1.8236635 1.8376758 1.9088415 1.9869814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.989 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.16000 0.26667 221 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991870 -5.0991573 -3.4997147 -3.4988171 -3.4945245 -3.4936492 -3.4919667 -3.4908373 -2.6569769 -2.6569381 -2.6567959 -2.6567509 -2.6544043 -2.6541686 -1.2933796 -1.2931508 -1.2927996 -1.2926970 -1.2923093 -1.2922349 -1.2921284 -1.2920593 -1.2912828 -1.2912270 -0.3079247 -0.2110769 0.0972081 0.1703971 0.1924836 0.2217506 0.2459107 0.2706182 0.3100860 0.3357607 0.3552143 0.3668985 0.3772161 0.3838728 0.4557889 0.4654183 0.5425810 0.6178768 0.7379145 0.7622794 0.8253657 0.8487646 0.8764503 0.9229910 0.9825230 0.9928984 1.0750777 1.0923825 1.1609928 1.1785250 1.2588458 1.3000853 1.3245160 1.3557243 1.3752103 1.4859334 1.5254581 1.5716365 1.6323845 1.6686011 1.7186675 1.7409915 1.7947448 1.8125960 1.8697892 1.9272336 1.9477887 1.9884586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.384 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.16000 0.33333 222 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991870 -5.0991573 -3.4997148 -3.4988173 -3.4945247 -3.4936494 -3.4919670 -3.4908372 -2.6569767 -2.6569379 -2.6567962 -2.6567514 -2.6544020 -2.6541710 -1.2933761 -1.2931715 -1.2927930 -1.2927173 -1.2922910 -1.2922237 -1.2921473 -1.2920856 -1.2912834 -1.2912364 -0.3016920 -0.2222022 0.1049796 0.1693211 0.1954060 0.2205088 0.2458339 0.2750592 0.3089030 0.3386277 0.3620728 0.3703113 0.3784451 0.3838468 0.4382806 0.4692543 0.5247332 0.6036348 0.7594089 0.7635945 0.8244821 0.8540910 0.9015472 0.9199258 0.9572320 0.9909721 1.0651296 1.1040212 1.1491736 1.1790702 1.2582102 1.2947970 1.3461147 1.3638589 1.3893020 1.4842120 1.5182749 1.5719860 1.6320310 1.6592265 1.6887878 1.7364694 1.7901496 1.8367963 1.8891885 1.9114248 1.9427692 1.9997154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 639.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.40000 223 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991870 -5.0991573 -3.4997154 -3.4988174 -3.4945246 -3.4936494 -3.4919670 -3.4908372 -2.6569764 -2.6569376 -2.6567964 -2.6567517 -2.6544000 -2.6541729 -1.2933711 -1.2931871 -1.2927834 -1.2927272 -1.2922737 -1.2921974 -1.2921530 -1.2921039 -1.2912857 -1.2912325 -0.2955459 -0.2319827 0.1109906 0.1672759 0.1990268 0.2196121 0.2457822 0.2784280 0.3079417 0.3402245 0.3690810 0.3745763 0.3801086 0.3838290 0.4237971 0.4737474 0.5092327 0.5890919 0.7646543 0.7828911 0.8273305 0.8576712 0.9049351 0.9231418 0.9419545 1.0038320 1.0385464 1.1013553 1.1543618 1.1873540 1.2487249 1.2716817 1.3721850 1.3847735 1.4170865 1.4890788 1.5125407 1.5463377 1.6090863 1.6504782 1.6776869 1.7478489 1.7880490 1.8354993 1.8812140 1.9471106 1.9488754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.16000 0.46667 224 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991870 -5.0991573 -3.4997157 -3.4988172 -3.4945250 -3.4936492 -3.4919675 -3.4908372 -2.6569764 -2.6569375 -2.6567966 -2.6567519 -2.6543990 -2.6541741 -1.2933661 -1.2931893 -1.2927778 -1.2927376 -1.2922567 -1.2922046 -1.2921489 -1.2921206 -1.2912879 -1.2912400 -0.2913328 -0.2381217 0.1143166 0.1657765 0.2013850 0.2191447 0.2457564 0.2802349 0.3073923 0.3409243 0.3720319 0.3800560 0.3815819 0.3838419 0.4142829 0.4776838 0.4990859 0.5802955 0.7652662 0.7948658 0.8442278 0.8587607 0.8838524 0.9089712 0.9730951 1.0049523 1.0257611 1.0766656 1.1803042 1.1977055 1.2337867 1.2482591 1.3871856 1.4092714 1.4409709 1.4943227 1.5048588 1.5291546 1.5789233 1.6267835 1.7073543 1.7511058 1.7695680 1.8325636 1.8995118 1.9328080 1.9707805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.20000 0.00000 225 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991854 -5.0991581 -3.4996152 -3.4985211 -3.4948226 -3.4937535 -3.4919250 -3.4908764 -2.6569859 -2.6569308 -2.6568180 -2.6567558 -2.6543989 -2.6541688 -1.2933329 -1.2930894 -1.2928161 -1.2927273 -1.2923721 -1.2922525 -1.2921980 -1.2920185 -1.2912753 -1.2912166 -0.3117489 -0.1798133 0.0836251 0.1620717 0.1848229 0.2285557 0.2374688 0.2506439 0.3088718 0.3253016 0.3435157 0.3560209 0.3690804 0.3795099 0.4655129 0.5144844 0.5330408 0.6203369 0.7266107 0.7881720 0.7943310 0.8503315 0.8948127 0.9316129 0.9897503 1.0310363 1.0583429 1.0941611 1.1399855 1.1567392 1.2399279 1.2782525 1.2886773 1.3937492 1.4638774 1.4654009 1.5111367 1.5221321 1.6226719 1.7123872 1.7298416 1.7769573 1.8656897 1.8772295 1.9239553 1.9358633 1.9544867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.20000 0.06667 226 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991854 -5.0991581 -3.4996151 -3.4985212 -3.4948220 -3.4937533 -3.4919240 -3.4908769 -2.6569858 -2.6569306 -2.6568180 -2.6567559 -2.6543980 -2.6541693 -1.2933254 -1.2930897 -1.2928142 -1.2927223 -1.2923674 -1.2922464 -1.2921710 -1.2920065 -1.2912566 -1.2912176 -0.3109156 -0.1818091 0.0849152 0.1633759 0.1839071 0.2279158 0.2390598 0.2506093 0.3089034 0.3254887 0.3444266 0.3562812 0.3691879 0.3795066 0.4660058 0.4990854 0.5471288 0.6171001 0.7271691 0.7809267 0.7997805 0.8518220 0.8950621 0.9319837 0.9938008 1.0273665 1.0512515 1.0987703 1.1386486 1.1619075 1.2324044 1.2817647 1.3018990 1.3862364 1.4259080 1.4919684 1.5214850 1.5324210 1.6184764 1.6893523 1.7589955 1.7829659 1.8449495 1.8707895 1.9085740 1.9225969 1.9873726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.20000 0.13333 227 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991854 -5.0991581 -3.4996151 -3.4985220 -3.4948220 -3.4937532 -3.4919225 -3.4908776 -2.6569856 -2.6569306 -2.6568181 -2.6567563 -2.6543967 -2.6541706 -1.2933211 -1.2931141 -1.2928272 -1.2927198 -1.2923497 -1.2922641 -1.2921703 -1.2920195 -1.2912536 -1.2912020 -0.3084492 -0.1874737 0.0884696 0.1667237 0.1818322 0.2266316 0.2429321 0.2505121 0.3087605 0.3262420 0.3470885 0.3570654 0.3695261 0.3794934 0.4674360 0.4782865 0.5597531 0.6132369 0.7240934 0.7720218 0.8107971 0.8540753 0.8960228 0.9335162 0.9971455 1.0209024 1.0404643 1.1048995 1.1336106 1.1704531 1.2348827 1.2890080 1.3181488 1.3770431 1.3870358 1.5131803 1.5373393 1.5480577 1.6055117 1.6873638 1.7681105 1.7971009 1.8208495 1.8509486 1.8823173 1.9180565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.20000 0.20000 228 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991854 -5.0991581 -3.4996150 -3.4985220 -3.4948221 -3.4937526 -3.4919219 -3.4908792 -2.6569853 -2.6569303 -2.6568184 -2.6567565 -2.6543949 -2.6541726 -1.2933310 -1.2931108 -1.2928237 -1.2927219 -1.2923315 -1.2922402 -1.2921758 -1.2920133 -1.2912707 -1.2911977 -0.3044604 -0.1959564 0.0935154 0.1691477 0.1816364 0.2252935 0.2478829 0.2504371 0.3080668 0.3277477 0.3513925 0.3583578 0.3701694 0.3794702 0.4588275 0.4702356 0.5557948 0.6170207 0.7164776 0.7693342 0.8238260 0.8580612 0.8979826 0.9378921 0.9824725 1.0067411 1.0563809 1.0898692 1.1356178 1.1792181 1.2544841 1.2911900 1.3164990 1.3633511 1.3870004 1.5222874 1.5390013 1.5674796 1.6001054 1.6984463 1.7569432 1.7730347 1.8120445 1.8448037 1.8751727 1.9255619 1.9831277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.20000 0.26667 229 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991854 -5.0991581 -3.4996156 -3.4985216 -3.4948221 -3.4937530 -3.4919228 -3.4908790 -2.6569851 -2.6569301 -2.6568185 -2.6567569 -2.6543928 -2.6541750 -1.2933286 -1.2931274 -1.2928162 -1.2927235 -1.2923252 -1.2922177 -1.2921697 -1.2920554 -1.2912642 -1.2912169 -0.2991782 -0.2061170 0.0991798 0.1668083 0.1868235 0.2240645 0.2501436 0.2533752 0.3067632 0.3297428 0.3570268 0.3601071 0.3712780 0.3794351 0.4427344 0.4736582 0.5405367 0.6172094 0.7185173 0.7702647 0.8283696 0.8723945 0.9010282 0.9444295 0.9565383 0.9957519 1.0612877 1.0853555 1.1409738 1.1814396 1.2567174 1.3032127 1.3088605 1.3767855 1.3944962 1.5207148 1.5404764 1.5681872 1.6227677 1.6775449 1.7401431 1.7501155 1.8105336 1.8329653 1.9025670 1.9137150 1.9690700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.20000 0.33333 230 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991855 -5.0991581 -3.4996163 -3.4985215 -3.4948219 -3.4937531 -3.4919225 -3.4908796 -2.6569849 -2.6569299 -2.6568187 -2.6567575 -2.6543906 -2.6541774 -1.2933181 -1.2931422 -1.2928118 -1.2927442 -1.2923229 -1.2922003 -1.2921680 -1.2920819 -1.2912607 -1.2912007 -0.2930534 -0.2166601 0.1046824 0.1624148 0.1939768 0.2230341 0.2500767 0.2582394 0.3051774 0.3316727 0.3620696 0.3629530 0.3731779 0.3793958 0.4308199 0.4778872 0.5222842 0.6064025 0.7371294 0.7721213 0.8250771 0.8927778 0.9051338 0.9220434 0.9591037 0.9914054 1.0317332 1.1129100 1.1423834 1.1749466 1.2369927 1.2993711 1.3443652 1.3949554 1.4084657 1.5186027 1.5440126 1.5628890 1.6378881 1.6461309 1.7035721 1.7424257 1.7948921 1.8562129 1.9007349 1.9222389 1.9682072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 573.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.20000 0.40000 231 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991855 -5.0991581 -3.4996162 -3.4985216 -3.4948217 -3.4937531 -3.4919226 -3.4908794 -2.6569845 -2.6569297 -2.6568189 -2.6567578 -2.6543888 -2.6541791 -1.2933111 -1.2931468 -1.2927937 -1.2927518 -1.2922888 -1.2922016 -1.2921532 -1.2921017 -1.2912575 -1.2912018 -0.2870084 -0.2260085 0.1092463 0.1582799 0.2000817 0.2222909 0.2500151 0.2620073 0.3037563 0.3331159 0.3638440 0.3674990 0.3754165 0.3793686 0.4245621 0.4823201 0.5051831 0.5928261 0.7647708 0.7740864 0.8211007 0.8801315 0.9078314 0.9260831 0.9623980 0.9991975 1.0074479 1.1084257 1.1490139 1.1858283 1.2186974 1.2817060 1.3845449 1.4122570 1.4374325 1.5167484 1.5267185 1.5720502 1.6040063 1.6511281 1.6625555 1.7530291 1.7773673 1.8533138 1.9155110 1.9471322 1.9876405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1169.739 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.882 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.20000 0.46667 232 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991855 -5.0991581 -3.4996165 -3.4985218 -3.4948220 -3.4937528 -3.4919229 -3.4908795 -2.6569843 -2.6569297 -2.6568191 -2.6567579 -2.6543877 -2.6541801 -1.2932919 -1.2931520 -1.2927908 -1.2927599 -1.2922560 -1.2922155 -1.2921489 -1.2921099 -1.2912546 -1.2912030 -0.2828564 -0.2319178 0.1119424 0.1557309 0.2035355 0.2219016 0.2499825 0.2640578 0.3029058 0.3338814 0.3648434 0.3703625 0.3760278 0.3794092 0.4234758 0.4863675 0.4929668 0.5841385 0.7749467 0.7911323 0.8228088 0.8480555 0.9103785 0.9486906 0.9603836 0.9772633 1.0269034 1.0806735 1.1612592 1.2002255 1.2199459 1.2519449 1.4146441 1.4327717 1.4659409 1.4887137 1.5307352 1.5672251 1.5841182 1.6247827 1.6736798 1.7295772 1.7954225 1.8436759 1.9278642 1.9595596 1.9931243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.056 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.00000 233 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991590 -3.4994696 -3.4981975 -3.4951491 -3.4939029 -3.4918713 -3.4909268 -2.6569941 -2.6569212 -2.6568430 -2.6567633 -2.6543847 -2.6541775 -1.2932911 -1.2930643 -1.2928398 -1.2927593 -1.2923923 -1.2922338 -1.2922221 -1.2920106 -1.2912344 -1.2911873 -0.3010140 -0.1770300 0.0955659 0.1533832 0.1727805 0.2242650 0.2314378 0.2560186 0.3036708 0.3273613 0.3387710 0.3535412 0.3637733 0.3742405 0.4736303 0.4886243 0.5131515 0.6214268 0.7289609 0.7949004 0.8022247 0.8677251 0.9137293 0.9481824 0.9972382 1.0245821 1.0459852 1.1077382 1.1299773 1.1428224 1.2088629 1.2651661 1.3204694 1.3829100 1.4409368 1.4792324 1.5166285 1.5555161 1.6748459 1.7306401 1.7576800 1.8226370 1.8620310 1.8902924 1.9180976 1.9509515 1.9926945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.330 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.06667 234 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991590 -3.4994698 -3.4981971 -3.4951492 -3.4939027 -3.4918710 -3.4909278 -2.6569939 -2.6569210 -2.6568430 -2.6567634 -2.6543843 -2.6541778 -1.2932542 -1.2930599 -1.2928349 -1.2927629 -1.2923834 -1.2922339 -1.2922122 -1.2920280 -1.2912257 -1.2911687 -0.3002010 -0.1787948 0.0955414 0.1560513 0.1714820 0.2249569 0.2317002 0.2559681 0.3038280 0.3264113 0.3404624 0.3536892 0.3639647 0.3742397 0.4729266 0.4771701 0.5265548 0.6178092 0.7277257 0.7882282 0.8096359 0.8645656 0.9147760 0.9492555 1.0048948 1.0124912 1.0475727 1.1039709 1.1349599 1.1478997 1.2007036 1.2773782 1.3213578 1.3807151 1.4292252 1.4761381 1.5358612 1.5602907 1.6683546 1.7092639 1.7882025 1.8159936 1.8336605 1.9061348 1.9276258 1.9553057 1.9771375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.13333 235 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991590 -3.4994705 -3.4981973 -3.4951493 -3.4939025 -3.4918699 -3.4909284 -2.6569938 -2.6569208 -2.6568431 -2.6567637 -2.6543828 -2.6541792 -1.2932471 -1.2930764 -1.2928395 -1.2927673 -1.2923769 -1.2922492 -1.2922008 -1.2920256 -1.2912046 -1.2911778 -0.2977949 -0.1838388 0.0957657 0.1628492 0.1684194 0.2262006 0.2330132 0.2558357 0.3040819 0.3247400 0.3444083 0.3541307 0.3645978 0.3742186 0.4571241 0.4764954 0.5446684 0.6104612 0.7210423 0.7809397 0.8218185 0.8593871 0.9165953 0.9516137 0.9888052 1.0228934 1.0466181 1.0962243 1.1301276 1.1644973 1.2046625 1.2836584 1.3316115 1.3845648 1.3930332 1.5057560 1.5424333 1.5706829 1.6531135 1.7017811 1.7734701 1.8222385 1.8385054 1.8958342 1.9112412 1.9479510 1.9903480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.20000 236 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991590 -3.4994701 -3.4981975 -3.4951492 -3.4939020 -3.4918696 -3.4909292 -2.6569936 -2.6569206 -2.6568433 -2.6567639 -2.6543812 -2.6541808 -1.2932519 -1.2930719 -1.2928366 -1.2927619 -1.2923533 -1.2922374 -1.2921994 -1.2920246 -1.2912204 -1.2911689 -0.2939052 -0.1914807 0.0967484 0.1618040 0.1746060 0.2266541 0.2360983 0.2556667 0.3039021 0.3236785 0.3491787 0.3548262 0.3658843 0.3741820 0.4414512 0.4792375 0.5518055 0.6086658 0.7084084 0.7783221 0.8339319 0.8573494 0.9207923 0.9486214 0.9680982 1.0263746 1.0583299 1.0821547 1.1253473 1.1777332 1.2288489 1.2764687 1.3281307 1.3812976 1.4033180 1.5337354 1.5459170 1.5673757 1.6390653 1.6949452 1.7649908 1.8098445 1.8404336 1.8680507 1.9098217 1.9320848 1.9947185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.26667 237 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991837 -5.0991590 -3.4994705 -3.4981977 -3.4951490 -3.4939025 -3.4918702 -3.4909298 -2.6569934 -2.6569206 -2.6568435 -2.6567645 -2.6543795 -2.6541832 -1.2932536 -1.2930888 -1.2928344 -1.2927691 -1.2923528 -1.2922259 -1.2922008 -1.2920698 -1.2912293 -1.2911921 -0.2887567 -0.2007585 0.0987118 0.1558748 0.1858729 0.2263835 0.2402718 0.2554977 0.3028921 0.3236860 0.3535168 0.3557682 0.3679839 0.3741196 0.4302949 0.4829890 0.5426782 0.6127276 0.7008208 0.7792072 0.8366229 0.8643873 0.9171562 0.9377374 0.9696553 1.0121813 1.0522346 1.0978928 1.1254306 1.1821967 1.2353032 1.2857009 1.3124155 1.3993863 1.4273708 1.5239624 1.5620157 1.5769975 1.6262662 1.6748451 1.7670504 1.7823721 1.8122937 1.8588318 1.9073207 1.9452820 1.9886695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.33333 238 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991837 -5.0991590 -3.4994705 -3.4981973 -3.4951487 -3.4939025 -3.4918699 -3.4909297 -2.6569930 -2.6569204 -2.6568436 -2.6567649 -2.6543773 -2.6541850 -1.2932474 -1.2930940 -1.2928265 -1.2927727 -1.2923246 -1.2922178 -1.2921656 -1.2920759 -1.2912261 -1.2911724 -0.2827881 -0.2105129 0.1014730 0.1497448 0.1963873 0.2259007 0.2444796 0.2553580 0.3012538 0.3244807 0.3560511 0.3572133 0.3701290 0.3740474 0.4259585 0.4871115 0.5261333 0.6081552 0.7110712 0.7815757 0.8315957 0.8721823 0.8919891 0.9505027 0.9812119 0.9924894 1.0383714 1.1193609 1.1314289 1.1783182 1.2131741 1.2957931 1.3346811 1.4117216 1.4542298 1.5301346 1.5484074 1.5769546 1.6411194 1.6564475 1.7244810 1.7535556 1.7895008 1.8925993 1.9020229 1.9481274 1.9985913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.40000 239 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991837 -5.0991590 -3.4994708 -3.4981977 -3.4951490 -3.4939024 -3.4918704 -3.4909302 -2.6569927 -2.6569203 -2.6568441 -2.6567653 -2.6543757 -2.6541870 -1.2932436 -1.2931050 -1.2928148 -1.2927842 -1.2923071 -1.2922463 -1.2921620 -1.2921070 -1.2912324 -1.2911781 -0.2768935 -0.2192651 0.1044231 0.1444259 0.2043949 0.2254688 0.2478851 0.2552512 0.2995902 0.3254550 0.3571477 0.3586326 0.3705865 0.3740622 0.4294969 0.4894282 0.5100426 0.5969774 0.7359188 0.7842495 0.8252856 0.8472433 0.8977583 0.9554649 0.9755853 1.0045608 1.0292668 1.1192656 1.1298580 1.1884610 1.1966919 1.2889878 1.3683874 1.4299703 1.4742561 1.5233207 1.5500902 1.5836756 1.6273239 1.6512000 1.6838599 1.7272263 1.7852410 1.8820309 1.9404996 1.9564990 1.9974941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 608.264 Mflops Seclr4(Backtransform (CPU)) : 0.030 217.771 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.24000 0.46667 240 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991837 -5.0991590 -3.4994710 -3.4981976 -3.4951490 -3.4939023 -3.4918707 -3.4909299 -2.6569925 -2.6569204 -2.6568440 -2.6567654 -2.6543747 -2.6541877 -1.2932319 -1.2931106 -1.2928143 -1.2927872 -1.2922597 -1.2922448 -1.2921567 -1.2921195 -1.2912248 -1.2911743 -0.2728371 -0.2248500 0.1064788 0.1411574 0.2087070 0.2252265 0.2498105 0.2551871 0.2985521 0.3260942 0.3577889 0.3592864 0.3699135 0.3741114 0.4364939 0.4852956 0.5033166 0.5888395 0.7645131 0.7860168 0.8127869 0.8245012 0.9110550 0.9432860 0.9756571 1.0166518 1.0391472 1.0909482 1.1381637 1.1732540 1.2297659 1.2637187 1.4010401 1.4378319 1.4785687 1.5233012 1.5644207 1.5927783 1.6018701 1.6387930 1.6635360 1.7043690 1.8148429 1.8537974 1.9467915 1.9664945 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 593.784 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.28000 0.00000 241 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991817 -5.0991602 -3.4992811 -3.4978499 -3.4955004 -3.4940957 -3.4918113 -3.4909853 -2.6570014 -2.6569103 -2.6568700 -2.6567724 -2.6543692 -2.6541880 -1.2931716 -1.2930530 -1.2928915 -1.2928018 -1.2924386 -1.2922680 -1.2922262 -1.2920416 -1.2911803 -1.2911795 -0.2886770 -0.1750517 0.1093353 0.1384622 0.1594078 0.2192709 0.2348431 0.2621856 0.2977682 0.3295365 0.3336363 0.3501453 0.3601301 0.3682548 0.4662883 0.4774516 0.4959074 0.6207301 0.7372557 0.7999576 0.8117069 0.8871062 0.8976432 0.9813999 0.9967830 1.0159827 1.0394045 1.1172777 1.1223850 1.1669505 1.1785272 1.2384929 1.3188215 1.4109115 1.4192739 1.4978061 1.5291262 1.6009970 1.7292918 1.7491877 1.7799886 1.8341704 1.8414480 1.8893139 1.9104774 1.9737369 1.9875890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 912.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.805 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.28000 0.06667 242 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991816 -5.0991601 -3.4992808 -3.4978496 -3.4955002 -3.4940955 -3.4918105 -3.4909861 -2.6570012 -2.6569100 -2.6568699 -2.6567725 -2.6543688 -2.6541882 -1.2931770 -1.2930468 -1.2928716 -1.2927889 -1.2924108 -1.2922521 -1.2922096 -1.2920377 -1.2911914 -1.2911551 -0.2878919 -0.1765364 0.1059527 0.1443516 0.1579428 0.2201246 0.2347959 0.2621321 0.2979743 0.3266953 0.3368076 0.3501923 0.3604926 0.3682460 0.4541321 0.4821256 0.5061588 0.6175524 0.7338433 0.7946216 0.8207080 0.8749500 0.9040729 0.9724057 1.0074419 1.0149113 1.0399580 1.1033480 1.1430392 1.1631950 1.1729179 1.2508169 1.3137585 1.4185225 1.4229289 1.4710512 1.5548382 1.6031100 1.7161714 1.7298524 1.7930377 1.8131518 1.8703725 1.9018485 1.9134776 1.9677375 1.9779579 1.9966544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2314.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.296 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.28000 0.13333 243 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991817 -5.0991601 -3.4992811 -3.4978498 -3.4955005 -3.4940948 -3.4918096 -3.4909867 -2.6570011 -2.6569099 -2.6568700 -2.6567727 -2.6543674 -2.6541894 -1.2931754 -1.2930392 -1.2928709 -1.2927930 -1.2924010 -1.2922594 -1.2922230 -1.2920318 -1.2911667 -1.2911546 -0.2855697 -0.1808165 0.1003010 0.1538028 0.1572580 0.2223430 0.2347235 0.2619815 0.2984249 0.3230259 0.3413324 0.3503247 0.3616208 0.3682210 0.4387345 0.4852958 0.5259297 0.6096826 0.7231050 0.7896040 0.8349874 0.8602029 0.9090623 0.9507524 1.0157321 1.0285982 1.0374569 1.0914691 1.1561724 1.1619424 1.1805293 1.2601843 1.3190955 1.3973966 1.4375469 1.4784761 1.5631734 1.6100640 1.6984240 1.7052235 1.7712490 1.8543454 1.8657149 1.9001594 1.9227844 1.9575349 1.9725510 1.9939823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.28000 0.20000 244 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991817 -5.0991601 -3.4992812 -3.4978496 -3.4955007 -3.4940947 -3.4918095 -3.4909874 -2.6570008 -2.6569097 -2.6568702 -2.6567732 -2.6543660 -2.6541908 -1.2931826 -1.2930406 -1.2928595 -1.2927984 -1.2923787 -1.2922625 -1.2921967 -1.2920501 -1.2911857 -1.2911476 -0.2818188 -0.1873996 0.0960989 0.1479391 0.1722781 0.2250845 0.2348840 0.2617845 0.2986848 0.3201190 0.3452840 0.3504864 0.3634616 0.3681542 0.4272737 0.4887001 0.5425752 0.6025644 0.7064049 0.7880154 0.8460268 0.8511836 0.9114170 0.9293942 1.0114649 1.0211776 1.0606056 1.0884512 1.1487096 1.1719036 1.2019417 1.2603157 1.3336454 1.3720472 1.4582054 1.5150349 1.5455186 1.6066416 1.6633238 1.7074496 1.7820022 1.8419481 1.8538981 1.8743891 1.9310727 1.9521894 1.9618186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.28000 0.26667 245 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991817 -5.0991601 -3.4992811 -3.4978496 -3.4955004 -3.4940955 -3.4918100 -3.4909879 -2.6570007 -2.6569097 -2.6568703 -2.6567736 -2.6543645 -2.6541929 -1.2931890 -1.2930460 -1.2928553 -1.2928126 -1.2923669 -1.2922607 -1.2921878 -1.2920811 -1.2911975 -1.2911654 -0.2768590 -0.1955359 0.0941364 0.1410495 0.1872500 0.2273331 0.2357046 0.2615854 0.2982463 0.3184063 0.3479341 0.3505869 0.3652193 0.3680404 0.4224779 0.4927808 0.5448324 0.6041356 0.6907860 0.7891545 0.8451938 0.8515411 0.8876975 0.9417569 0.9866630 1.0258501 1.0685226 1.1105348 1.1407183 1.1747834 1.2104715 1.2695056 1.3248873 1.3926207 1.4808917 1.5183643 1.5537295 1.5921132 1.6431060 1.7051712 1.7944624 1.7965753 1.8196130 1.8716055 1.9378341 1.9434220 1.9664633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.28000 0.33333 246 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991817 -5.0991601 -3.4992805 -3.4978495 -3.4955003 -3.4940954 -3.4918097 -3.4909876 -2.6570003 -2.6569096 -2.6568703 -2.6567739 -2.6543626 -2.6541945 -1.2931834 -1.2930507 -1.2928386 -1.2928132 -1.2923259 -1.2922606 -1.2921563 -1.2920816 -1.2911918 -1.2911440 -0.2711146 -0.2042451 0.0942308 0.1340238 0.2004104 0.2284914 0.2373074 0.2614215 0.2969951 0.3179326 0.3490961 0.3505657 0.3655540 0.3680094 0.4262565 0.4966829 0.5333269 0.6068448 0.6890893 0.7919733 0.8383915 0.8450308 0.8682933 0.9556502 0.9724052 1.0327888 1.0721777 1.1211211 1.1461072 1.1687164 1.2028357 1.2771676 1.3399319 1.4177343 1.4906909 1.5140818 1.5505974 1.6072658 1.6430866 1.6958573 1.7394489 1.7612571 1.8030336 1.9092482 1.9296291 1.9374086 1.9735472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1181.264 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.28000 0.40000 247 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991817 -5.0991601 -3.4992808 -3.4978495 -3.4955006 -3.4940954 -3.4918099 -3.4909876 -2.6570002 -2.6569096 -2.6568704 -2.6567742 -2.6543612 -2.6541959 -1.2931813 -1.2930637 -1.2928384 -1.2928165 -1.2923112 -1.2922706 -1.2921534 -1.2920970 -1.2911989 -1.2911424 -0.2654421 -0.2121869 0.0956817 0.1278515 0.2102557 0.2288911 0.2389662 0.2613044 0.2954437 0.3182152 0.3488788 0.3506510 0.3647771 0.3680619 0.4375047 0.4964530 0.5202507 0.6006127 0.7069955 0.7953206 0.8123931 0.8342121 0.8739257 0.9331867 0.9981086 1.0433961 1.0765161 1.1180221 1.1315807 1.1630420 1.2095578 1.2869943 1.3552541 1.4361827 1.4791332 1.5339428 1.5584559 1.6180489 1.6440160 1.6741370 1.7060282 1.7289763 1.7905123 1.9038125 1.9277521 1.9655224 1.9770924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.28000 0.46667 248 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991817 -5.0991601 -3.4992814 -3.4978498 -3.4955000 -3.4940952 -3.4918102 -3.4909882 -2.6570001 -2.6569095 -2.6568702 -2.6567742 -2.6543604 -2.6541969 -1.2931702 -1.2930569 -1.2928506 -1.2928203 -1.2923181 -1.2922879 -1.2921504 -1.2921177 -1.2911940 -1.2911434 -0.2615330 -0.2173205 0.0971913 0.1239559 0.2155461 0.2290209 0.2399336 0.2612446 0.2943925 0.3185843 0.3482435 0.3507660 0.3641747 0.3680879 0.4509888 0.4868720 0.5162449 0.5938758 0.7332204 0.7804481 0.7985923 0.8295854 0.8848493 0.9143519 1.0147476 1.0633180 1.0785633 1.1046051 1.1190445 1.1450616 1.2431941 1.2740839 1.3757956 1.4186995 1.4976248 1.5621337 1.5703168 1.6032124 1.6243123 1.6582810 1.6992714 1.7105561 1.8119128 1.8575829 1.9249794 1.9806444 1.9963973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2314.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.32000 0.00000 249 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991795 -5.0991614 -3.4990501 -3.4974833 -3.4958707 -3.4943293 -3.4917440 -3.4910498 -2.6570070 -2.6568978 -2.6568960 -2.6567824 -2.6543523 -2.6541994 -1.2931265 -1.2930029 -1.2928933 -1.2928374 -1.2924155 -1.2922905 -1.2921920 -1.2920555 -1.2911531 -1.2911015 -0.2749627 -0.1746227 0.1215569 0.1246490 0.1453486 0.2192408 0.2387667 0.2690042 0.2912906 0.3280415 0.3317073 0.3462885 0.3573616 0.3617730 0.4475952 0.4608782 0.5004468 0.6172432 0.7499212 0.8038230 0.8227792 0.8863758 0.9084118 0.9567661 0.9914967 1.0179807 1.0625033 1.1099176 1.1396371 1.1563205 1.1839502 1.2377188 1.2957815 1.3817823 1.4808736 1.5194438 1.5454300 1.6475086 1.7675553 1.7744528 1.7843591 1.8152566 1.8268960 1.8401101 1.9267971 1.9527287 1.9849634 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.32000 0.06667 250 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991795 -5.0991615 -3.4990505 -3.4974833 -3.4958707 -3.4943289 -3.4917440 -3.4910509 -2.6570070 -2.6568978 -2.6568962 -2.6567824 -2.6543520 -2.6542002 -1.2931260 -1.2930041 -1.2928923 -1.2928337 -1.2924361 -1.2922972 -1.2921966 -1.2920563 -1.2911688 -1.2911248 -0.2742166 -0.1757829 0.1092281 0.1388186 0.1440711 0.2200591 0.2386882 0.2689453 0.2915006 0.3250039 0.3344985 0.3463570 0.3578096 0.3617639 0.4363737 0.4737473 0.5028271 0.6149422 0.7441186 0.8004334 0.8324061 0.8768138 0.9075416 0.9461378 1.0051554 1.0184060 1.0637324 1.1026455 1.1437238 1.1517011 1.1988061 1.2409459 1.2900748 1.3941063 1.4774553 1.4915098 1.5752911 1.6456752 1.7371715 1.7488417 1.8021713 1.8162082 1.8415873 1.8724894 1.9154458 1.9569746 1.9668166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 574.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.32000 0.13333 251 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991795 -5.0991614 -3.4990509 -3.4974837 -3.4958705 -3.4943286 -3.4917431 -3.4910514 -2.6570068 -2.6568976 -2.6568963 -2.6567829 -2.6543507 -2.6542012 -1.2931341 -1.2929958 -1.2928938 -1.2928351 -1.2924271 -1.2922939 -1.2921992 -1.2920497 -1.2911420 -1.2911290 -0.2720114 -0.1791632 0.0982317 0.1389596 0.1567147 0.2222242 0.2384742 0.2687827 0.2920189 0.3208571 0.3377983 0.3465045 0.3590079 0.3617341 0.4244276 0.4880497 0.5125360 0.6086059 0.7291266 0.7980582 0.8480776 0.8583236 0.9065967 0.9255679 1.0081431 1.0327451 1.0699541 1.0928735 1.1415376 1.1677963 1.2100981 1.2468850 1.2947719 1.4020814 1.4581393 1.5003474 1.5843333 1.6396456 1.7043810 1.7341643 1.8005791 1.8282335 1.8503236 1.9044907 1.9154174 1.9468792 1.9629747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1187.054 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.20000 252 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991795 -5.0991614 -3.4990498 -3.4974837 -3.4958707 -3.4943284 -3.4917433 -3.4910520 -2.6570063 -2.6568977 -2.6568964 -2.6567832 -2.6543496 -2.6542023 -1.2931294 -1.2929935 -1.2928704 -1.2928286 -1.2923872 -1.2922957 -1.2921838 -1.2920752 -1.2911470 -1.2911139 -0.2684549 -0.1844626 0.0903040 0.1324757 0.1741999 0.2250769 0.2381972 0.2685743 0.2925406 0.3171318 0.3399981 0.3464404 0.3602738 0.3616276 0.4184712 0.4960732 0.5298056 0.6003781 0.7090020 0.7982686 0.8433035 0.8560936 0.8895906 0.9270452 0.9850679 1.0512656 1.0795162 1.0998407 1.1551481 1.1700809 1.2093470 1.2562110 1.3225590 1.3729171 1.4862542 1.5178008 1.5605193 1.6129945 1.6919544 1.7473665 1.8053047 1.8169148 1.8374026 1.8863033 1.9158965 1.9581869 1.9756343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.32000 0.26667 253 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991796 -5.0991614 -3.4990500 -3.4974837 -3.4958709 -3.4943282 -3.4917434 -3.4910526 -2.6570062 -2.6568977 -2.6568965 -2.6567835 -2.6543481 -2.6542040 -1.2931244 -1.2930056 -1.2928693 -1.2928338 -1.2923687 -1.2922986 -1.2921729 -1.2920830 -1.2911611 -1.2911290 -0.2637620 -0.1911692 0.0854889 0.1248340 0.1907983 0.2278917 0.2379273 0.2683645 0.2926489 0.3142978 0.3410732 0.3457277 0.3604896 0.3615298 0.4206932 0.5016255 0.5432228 0.5960381 0.6883887 0.8000693 0.8347950 0.8470439 0.8682561 0.9491601 0.9581622 1.0553975 1.0879728 1.1295333 1.1539157 1.1828205 1.1971008 1.2669044 1.3387656 1.3748990 1.5011666 1.5333304 1.5476182 1.5874210 1.6893814 1.7527496 1.7686708 1.8144539 1.8419291 1.8590106 1.9136416 1.9389015 1.9769405 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.511 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.32000 0.33333 254 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991796 -5.0991614 -3.4990499 -3.4974835 -3.4958715 -3.4943286 -3.4917435 -3.4910525 -2.6570061 -2.6568978 -2.6568967 -2.6567839 -2.6543467 -2.6542054 -1.2931265 -1.2930135 -1.2928809 -1.2928475 -1.2923540 -1.2923105 -1.2921647 -1.2920978 -1.2911615 -1.2911235 -0.2583395 -0.1985262 0.0835073 0.1170355 0.2052635 0.2301321 0.2376265 0.2681876 0.2920595 0.3126586 0.3410520 0.3444525 0.3597421 0.3615718 0.4309982 0.5057205 0.5414413 0.6007795 0.6757833 0.8027949 0.8144416 0.8378337 0.8586967 0.9286631 0.9818591 1.0596953 1.0953455 1.1387690 1.1621631 1.1819921 1.2000713 1.2613568 1.3521050 1.4104288 1.4755680 1.5166357 1.5898111 1.5916726 1.6844845 1.7276803 1.7486888 1.7706579 1.8275681 1.8845193 1.9131841 1.9284926 1.9606657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 574.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.32000 0.40000 255 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991796 -5.0991614 -3.4990499 -3.4974833 -3.4958718 -3.4943288 -3.4917435 -3.4910523 -2.6570060 -2.6568978 -2.6568968 -2.6567841 -2.6543455 -2.6542065 -1.2931263 -1.2930321 -1.2928804 -1.2928411 -1.2923429 -1.2923038 -1.2921558 -1.2920980 -1.2911612 -1.2911198 -0.2529941 -0.2053862 0.0836948 0.1101541 0.2164492 0.2316654 0.2369760 0.2680706 0.2909941 0.3121061 0.3397242 0.3437129 0.3591160 0.3615798 0.4472262 0.5043158 0.5325584 0.6022162 0.6825130 0.7804471 0.8074450 0.8382994 0.8557805 0.9046726 1.0126709 1.0690703 1.0997673 1.1311318 1.1567859 1.1672013 1.2214626 1.2731111 1.3571310 1.4215140 1.4723102 1.5195695 1.5940269 1.6312142 1.6574892 1.7050682 1.7423885 1.7455563 1.8099597 1.8709927 1.9023035 1.9182688 1.9829044 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.183 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.32000 0.46667 256 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991796 -5.0991614 -3.4990499 -3.4974836 -3.4958717 -3.4943292 -3.4917439 -3.4910527 -2.6570060 -2.6568978 -2.6568970 -2.6567843 -2.6543450 -2.6542073 -1.2931268 -1.2930365 -1.2928805 -1.2928473 -1.2923393 -1.2923303 -1.2921476 -1.2921223 -1.2911731 -1.2911280 -0.2493102 -0.2099000 0.0847246 0.1057319 0.2229764 0.2329425 0.2355923 0.2680112 0.2901547 0.3120822 0.3383723 0.3435520 0.3588455 0.3615775 0.4656421 0.4920767 0.5295076 0.5985435 0.7040110 0.7492095 0.8105839 0.8365100 0.8610509 0.8869293 1.0331140 1.0867869 1.0986991 1.1307331 1.1324591 1.1506286 1.2548659 1.2791803 1.3587517 1.3916668 1.5100729 1.5468160 1.5752371 1.6120915 1.6591288 1.6966911 1.7445029 1.7475340 1.8032735 1.8392488 1.8869669 1.9075266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 857.317 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.36000 0.00000 257 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987818 -3.4971049 -3.4962540 -3.4945982 -3.4916714 -3.4911220 -2.6570096 -2.6569217 -2.6568851 -2.6567933 -2.6543345 -2.6542132 -1.2930699 -1.2929762 -1.2929016 -1.2928525 -1.2924250 -1.2923260 -1.2921791 -1.2920539 -1.2911306 -1.2911003 -0.2601780 -0.1765370 0.1067372 0.1307323 0.1417352 0.2203952 0.2431767 0.2763000 0.2844148 0.3218312 0.3337230 0.3432042 0.3541392 0.3551871 0.4325144 0.4407723 0.5124253 0.6103313 0.7656405 0.8078965 0.8352809 0.8781131 0.9247116 0.9372643 0.9834155 0.9946112 1.0809619 1.1073678 1.1561274 1.1624796 1.1703376 1.2744588 1.2764451 1.3620367 1.5349036 1.5553406 1.5642705 1.6782414 1.7528983 1.7553031 1.7907012 1.7924637 1.8093152 1.8630950 1.9134915 1.9559055 1.9636128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.36000 0.06667 258 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987812 -3.4971046 -3.4962541 -3.4945988 -3.4916706 -3.4911209 -2.6570096 -2.6569217 -2.6568851 -2.6567934 -2.6543339 -2.6542132 -1.2930794 -1.2929820 -1.2928968 -1.2928567 -1.2924094 -1.2923219 -1.2921651 -1.2920601 -1.2911182 -1.2910921 -0.2594864 -0.1773429 0.1009664 0.1290399 0.1491145 0.2212875 0.2431074 0.2762255 0.2846196 0.3206116 0.3339912 0.3434198 0.3544753 0.3552001 0.4226528 0.4546164 0.5137297 0.6089806 0.7574436 0.8064964 0.8443555 0.8731560 0.9128925 0.9278174 0.9930238 1.0036879 1.0772997 1.1066237 1.1412472 1.1709784 1.1941027 1.2651469 1.2826014 1.3724804 1.4998443 1.5535697 1.5973307 1.6642373 1.7391824 1.7513580 1.7683986 1.8110719 1.8353583 1.8745140 1.9136344 1.9293807 1.9789354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.36000 0.13333 259 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987817 -3.4971049 -3.4962538 -3.4945986 -3.4916708 -3.4911215 -2.6570095 -2.6569219 -2.6568850 -2.6567938 -2.6543330 -2.6542144 -1.2930841 -1.2929736 -1.2928980 -1.2928547 -1.2924284 -1.2923182 -1.2921802 -1.2920565 -1.2911164 -1.2911082 -0.2574452 -0.1797240 0.0907853 0.1240701 0.1642245 0.2236445 0.2429068 0.2760412 0.2851512 0.3177299 0.3343812 0.3435549 0.3549616 0.3553340 0.4153673 0.4737527 0.5180469 0.6049794 0.7384321 0.8065267 0.8567075 0.8574344 0.8935152 0.9208553 0.9832222 1.0301498 1.0822269 1.1023498 1.1451947 1.1696505 1.2306752 1.2702561 1.2796308 1.3931340 1.4590749 1.5610119 1.6047489 1.6359063 1.7334713 1.7458431 1.7667390 1.8106447 1.8513438 1.8916338 1.9085746 1.9457574 1.9673308 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) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.36000 0.20000 260 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987816 -3.4971047 -3.4962547 -3.4945988 -3.4916715 -3.4911219 -2.6570094 -2.6569221 -2.6568851 -2.6567941 -2.6543321 -2.6542153 -1.2930968 -1.2929808 -1.2929082 -1.2928779 -1.2924045 -1.2923305 -1.2921673 -1.2920832 -1.2911312 -1.2910973 -0.2541626 -0.1835498 0.0817364 0.1168094 0.1809768 0.2267529 0.2426068 0.2758139 0.2857777 0.3143459 0.3345607 0.3427480 0.3549969 0.3552682 0.4156428 0.4917843 0.5268297 0.5987601 0.7151429 0.8086369 0.8376435 0.8501704 0.8787267 0.9350031 0.9581811 1.0431969 1.1002937 1.1170016 1.1467365 1.1690682 1.2586359 1.2707361 1.3014825 1.3827785 1.4626037 1.5533846 1.5806331 1.6165682 1.7384716 1.7459897 1.7781347 1.7983610 1.8505772 1.8696880 1.9191730 1.9560869 1.9902975 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.350 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.36000 0.26667 261 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987818 -3.4971053 -3.4962550 -3.4945991 -3.4916720 -3.4911224 -2.6570095 -2.6569224 -2.6568852 -2.6567946 -2.6543311 -2.6542164 -1.2930984 -1.2929993 -1.2929157 -1.2928852 -1.2924118 -1.2923301 -1.2921702 -1.2920946 -1.2911191 -1.2911145 -0.2498487 -0.1885475 0.0752785 0.1084113 0.1970603 0.2298575 0.2422040 0.2756006 0.2862187 0.3112545 0.3344221 0.3406308 0.3545214 0.3550881 0.4239010 0.5046531 0.5402470 0.5923510 0.6911794 0.8112397 0.8164051 0.8316791 0.8713021 0.9289152 0.9629548 1.0449654 1.1138548 1.1432233 1.1492666 1.1804300 1.2550538 1.2735572 1.3459468 1.3621894 1.4793868 1.5366511 1.5509994 1.6230502 1.7285245 1.7469277 1.7572382 1.8188590 1.8321282 1.8730301 1.8834759 1.9639456 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 1025.067 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.36000 0.33333 262 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987815 -3.4971054 -3.4962554 -3.4945988 -3.4916718 -3.4911224 -2.6570092 -2.6569225 -2.6568853 -2.6567948 -2.6543299 -2.6542177 -1.2930930 -1.2930056 -1.2929052 -1.2928864 -1.2923815 -1.2923401 -1.2921579 -1.2921064 -1.2911383 -1.2910958 -0.2448888 -0.1942195 0.0717038 0.0999725 0.2111508 0.2323848 0.2415990 0.2754355 0.2862172 0.3089752 0.3336283 0.3380763 0.3540248 0.3550520 0.4387043 0.5117931 0.5487142 0.5925353 0.6715918 0.7843903 0.8149724 0.8260867 0.8637894 0.9017184 0.9944471 1.0494580 1.1027189 1.1596000 1.1815813 1.1956029 1.2419258 1.2611114 1.3645659 1.3940646 1.4509040 1.5245400 1.5657539 1.6342639 1.7064549 1.7366096 1.7522492 1.7981659 1.8237469 1.8445525 1.9163643 1.9341997 1.9773521 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 668.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.36000 0.40000 263 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987815 -3.4971052 -3.4962551 -3.4945988 -3.4916715 -3.4911225 -2.6570092 -2.6569225 -2.6568853 -2.6567950 -2.6543290 -2.6542185 -1.2930879 -1.2930110 -1.2929073 -1.2928842 -1.2923671 -1.2923432 -1.2921461 -1.2921110 -1.2911360 -1.2910973 -0.2400228 -0.1996792 0.0706909 0.0926196 0.2223457 0.2339930 0.2404969 0.2753297 0.2857797 0.3077238 0.3317855 0.3366972 0.3538180 0.3550237 0.4580477 0.5118202 0.5455040 0.5998688 0.6658801 0.7506522 0.8168354 0.8303441 0.8560113 0.8790810 1.0208965 1.0642734 1.0878902 1.1662837 1.1897417 1.2121560 1.2373574 1.2636542 1.3669107 1.3961837 1.4571190 1.5223105 1.5780152 1.6469702 1.6835930 1.7227773 1.7517610 1.7900357 1.8136450 1.8316490 1.8697413 1.9236656 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 668.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.36000 0.46667 264 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991773 -5.0991629 -3.4987806 -3.4971047 -3.4962551 -3.4945992 -3.4916725 -3.4911224 -2.6570090 -2.6569224 -2.6568852 -2.6567951 -2.6543287 -2.6542191 -1.2930877 -1.2930094 -1.2928875 -1.2928762 -1.2923678 -1.2923412 -1.2921393 -1.2921182 -1.2911471 -1.2911194 -0.2366785 -0.2033622 0.0711342 0.0878997 0.2297977 0.2344533 0.2387893 0.2752811 0.2853157 0.3072790 0.3302212 0.3363068 0.3537667 0.3550051 0.4793716 0.5002293 0.5426342 0.6017644 0.6792048 0.7199601 0.8190255 0.8384246 0.8487409 0.8640927 1.0343632 1.0771406 1.0901546 1.1457229 1.1903593 1.2110617 1.2573655 1.2830180 1.3567852 1.3655205 1.4966782 1.5414806 1.5609889 1.6246455 1.6893253 1.7393573 1.7518880 1.7786722 1.8042820 1.8272002 1.8381698 1.8955782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.00000 265 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991750 -5.0991646 -3.4984788 -3.4967192 -3.4966445 -3.4949006 -3.4915954 -3.4911964 -2.6570088 -2.6569452 -2.6568720 -2.6568052 -2.6543160 -2.6542281 -1.2930449 -1.2929709 -1.2928959 -1.2928728 -1.2924047 -1.2923520 -1.2921439 -1.2920666 -1.2911160 -1.2910906 -0.2447377 -0.1814439 0.0963156 0.1175153 0.1589603 0.2199036 0.2480206 0.2774222 0.2838151 0.3154282 0.3354315 0.3412149 0.3490743 0.3499302 0.4210197 0.4246245 0.5262511 0.6000241 0.7833741 0.8139287 0.8484741 0.8691833 0.9048683 0.9590791 0.9629167 0.9872530 1.0657775 1.0991861 1.1463277 1.1722889 1.2051602 1.2740367 1.2880758 1.3789240 1.5614831 1.5835080 1.6174487 1.6517479 1.7167016 1.7278793 1.7624489 1.7931446 1.8403109 1.8804500 1.9299473 1.9421276 1.9636771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.40000 0.06667 266 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991750 -5.0991646 -3.4984790 -3.4967193 -3.4966446 -3.4949009 -3.4915946 -3.4911955 -2.6570088 -2.6569452 -2.6568720 -2.6568055 -2.6543156 -2.6542281 -1.2930506 -1.2929749 -1.2928903 -1.2928809 -1.2923949 -1.2923504 -1.2921492 -1.2920791 -1.2911017 -1.2910810 -0.2441229 -0.1818941 0.0923384 0.1154743 0.1641277 0.2210227 0.2479724 0.2775562 0.2837832 0.3149116 0.3343497 0.3414395 0.3490466 0.3500628 0.4136407 0.4375176 0.5272965 0.5994746 0.7730452 0.8141469 0.8542915 0.8670447 0.8953860 0.9399539 0.9681841 1.0073556 1.0572872 1.1087619 1.1339947 1.1976708 1.2029996 1.2654348 1.3059930 1.3793808 1.5219630 1.6054408 1.6180292 1.6512607 1.6925435 1.7444620 1.7565304 1.8150283 1.8261779 1.8978170 1.9112318 1.9371106 1.9905690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1069.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.631 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.40000 0.13333 267 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991750 -5.0991646 -3.4984797 -3.4967197 -3.4966445 -3.4949006 -3.4915948 -3.4911963 -2.6570089 -2.6569456 -2.6568718 -2.6568057 -2.6543149 -2.6542290 -1.2930378 -1.2929706 -1.2929180 -1.2928871 -1.2924286 -1.2923492 -1.2921740 -1.2920772 -1.2910990 -1.2910943 -0.2423134 -0.1832507 0.0835844 0.1098541 0.1763327 0.2239695 0.2478305 0.2779303 0.2836924 0.3134259 0.3323317 0.3409504 0.3490000 0.3499929 0.4118596 0.4558375 0.5305235 0.5977238 0.7508239 0.8157020 0.8472673 0.8609463 0.8840860 0.9312604 0.9591800 1.0313859 1.0590411 1.1156967 1.1306745 1.2033882 1.2401716 1.2652135 1.3246674 1.3851751 1.4755486 1.5822596 1.6176384 1.6537242 1.6859778 1.7389880 1.7700772 1.8155426 1.8380003 1.8869454 1.9214322 1.9590820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.894 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.40000 0.20000 268 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991750 -5.0991646 -3.4984794 -3.4967196 -3.4966444 -3.4949011 -3.4915951 -3.4911967 -2.6570089 -2.6569458 -2.6568719 -2.6568058 -2.6543143 -2.6542295 -1.2930403 -1.2929687 -1.2929169 -1.2928915 -1.2924249 -1.2923493 -1.2921538 -1.2920905 -1.2911056 -1.2910786 -0.2394182 -0.1855112 0.0743324 0.1018599 0.1909580 0.2278294 0.2476152 0.2784569 0.2835505 0.3112271 0.3305276 0.3387690 0.3489241 0.3495538 0.4178474 0.4762290 0.5362705 0.5945817 0.7247813 0.8185481 0.8217538 0.8445416 0.8787551 0.9334983 0.9492925 1.0407689 1.0774813 1.1218345 1.1369213 1.2151753 1.2748054 1.2874435 1.3258674 1.3894605 1.4525614 1.5381612 1.6009738 1.6541569 1.6794448 1.7418307 1.7797154 1.8093466 1.8421923 1.9030170 1.9330579 1.9525045 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 596.671 Mflops Seclr4(Backtransform (CPU)) : 0.010 670.532 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.40000 0.26667 269 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991751 -5.0991646 -3.4984794 -3.4967197 -3.4966454 -3.4949013 -3.4915962 -3.4911970 -2.6570089 -2.6569459 -2.6568719 -2.6568062 -2.6543135 -2.6542304 -1.2930520 -1.2929778 -1.2929209 -1.2928977 -1.2924209 -1.2923579 -1.2921604 -1.2921050 -1.2910993 -1.2910958 -0.2356436 -0.1886088 0.0667541 0.0928353 0.2053251 0.2316822 0.2473003 0.2789931 0.2833519 0.3087708 0.3290914 0.3352381 0.3488297 0.3492548 0.4306168 0.4958712 0.5451275 0.5902135 0.6979774 0.7904960 0.8224475 0.8278115 0.8737449 0.9046635 0.9782818 1.0400254 1.0929231 1.1213534 1.1695265 1.2303970 1.2827265 1.3158406 1.3348912 1.3744138 1.4570843 1.5128243 1.5681240 1.6548399 1.6702887 1.7404800 1.7693746 1.8048866 1.8733073 1.8856964 1.9126556 1.9699297 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 614.059 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.40000 0.33333 270 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991751 -5.0991646 -3.4984793 -3.4967195 -3.4966455 -3.4949016 -3.4915959 -3.4911966 -2.6570091 -2.6569458 -2.6568721 -2.6568066 -2.6543126 -2.6542312 -1.2930532 -1.2929979 -1.2929302 -1.2929059 -1.2924147 -1.2923509 -1.2921460 -1.2921085 -1.2911143 -1.2910832 -0.2313472 -0.1923105 0.0617296 0.0840069 0.2179463 0.2348451 0.2467987 0.2793848 0.2831195 0.3066025 0.3276267 0.3318011 0.3488070 0.3491365 0.4485436 0.5105760 0.5555700 0.5873089 0.6738274 0.7570479 0.8163587 0.8279371 0.8674350 0.8793669 1.0051681 1.0468758 1.0798565 1.1511911 1.2008869 1.2453811 1.2685278 1.3056843 1.3652522 1.3847731 1.4316238 1.5312433 1.5461838 1.6370675 1.6694592 1.7383243 1.7647742 1.7849134 1.8552744 1.8722715 1.9222375 1.9544480 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2198.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 620.011 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.409 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.40000 0.40000 271 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991751 -5.0991646 -3.4984791 -3.4967203 -3.4966454 -3.4949019 -3.4915959 -3.4911972 -2.6570091 -2.6569460 -2.6568722 -2.6568068 -2.6543121 -2.6542320 -1.2930537 -1.2930020 -1.2929273 -1.2929096 -1.2924033 -1.2923734 -1.2921446 -1.2921257 -1.2911248 -1.2910844 -0.2271783 -0.1960534 0.0593794 0.0765269 0.2279161 0.2368790 0.2459198 0.2795280 0.2828982 0.3051186 0.3256126 0.3299064 0.3488570 0.3490681 0.4697795 0.5163123 0.5581230 0.5938403 0.6587011 0.7233504 0.8126246 0.8325000 0.8561428 0.8645684 1.0190713 1.0641867 1.0726012 1.1765372 1.2149208 1.2474694 1.2723479 1.2955212 1.3708786 1.3749597 1.4434975 1.5285025 1.5558718 1.6346652 1.6721308 1.7125962 1.7487297 1.7910078 1.8315308 1.8537137 1.8928694 1.9651922 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1101.072 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.957 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.46667 272 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991751 -5.0991646 -3.4984787 -3.4967204 -3.4966451 -3.4949016 -3.4915952 -3.4911973 -2.6570090 -2.6569461 -2.6568722 -2.6568069 -2.6543120 -2.6542322 -1.2930527 -1.2929975 -1.2929235 -1.2929119 -1.2923895 -1.2923786 -1.2921375 -1.2921273 -1.2911174 -1.2910889 -0.2243378 -0.1986750 0.0589975 0.0718297 0.2345306 0.2373156 0.2447540 0.2795092 0.2827633 0.3044301 0.3240487 0.3292945 0.3489330 0.3490114 0.4916405 0.5095397 0.5552988 0.6020191 0.6609586 0.6938545 0.8136436 0.8332095 0.8480742 0.8583427 1.0254595 1.0538235 1.1036167 1.1642758 1.2280257 1.2522503 1.2867552 1.2931262 1.3475637 1.3658312 1.4746551 1.5168186 1.5703643 1.6295192 1.6839711 1.6999987 1.7352932 1.7768629 1.8168997 1.8566745 1.8811862 1.9385682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.179 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.44000 0.00000 273 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991664 -3.4981479 -3.4970356 -3.4963334 -3.4952301 -3.4915165 -3.4912746 -2.6570041 -2.6569660 -2.6568585 -2.6568179 -2.6542975 -2.6542442 -1.2930072 -1.2929659 -1.2929114 -1.2929036 -1.2923860 -1.2923823 -1.2921379 -1.2920846 -1.2911036 -1.2910831 -0.2291946 -0.1896077 0.0912860 0.1058275 0.1763605 0.2155420 0.2532201 0.2706983 0.2911948 0.3094484 0.3367077 0.3399881 0.3443058 0.3452867 0.4131305 0.4140618 0.5411657 0.5869906 0.8021559 0.8227999 0.8571338 0.8577390 0.8903321 0.9383096 0.9855012 0.9918095 1.0447582 1.0762557 1.1491575 1.1850923 1.2094755 1.2694871 1.3212470 1.4218687 1.5774209 1.5832323 1.6216741 1.6489400 1.6902687 1.7139994 1.7352087 1.8143453 1.8740440 1.8908772 1.9022464 1.9641078 1.9695176 1.9908263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.179 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.44000 0.06667 274 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991664 -3.4981480 -3.4970354 -3.4963335 -3.4952305 -3.4915155 -3.4912737 -2.6570046 -2.6569660 -2.6568584 -2.6568181 -2.6542972 -2.6542441 -1.2930158 -1.2929623 -1.2929168 -1.2928973 -1.2924040 -1.2923760 -1.2921309 -1.2920877 -1.2910890 -1.2910728 -0.2286884 -0.1897324 0.0880243 0.1035284 0.1802569 0.2170873 0.2532014 0.2708067 0.2911479 0.3092327 0.3350592 0.3398123 0.3442943 0.3452146 0.4096141 0.4243005 0.5420515 0.5870302 0.7903752 0.8240090 0.8479160 0.8624852 0.8894003 0.9422821 0.9596461 1.0147289 1.0369884 1.0921700 1.1391751 1.1912842 1.2191341 1.2802741 1.3258430 1.4193193 1.5460149 1.5801285 1.6111054 1.6655123 1.6781334 1.7204000 1.7572053 1.8072328 1.8585360 1.8846367 1.9226022 1.9688619 1.9904953 1.9955610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.44000 0.13333 275 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991664 -3.4981482 -3.4970352 -3.4963336 -3.4952310 -3.4915155 -3.4912743 -2.6570046 -2.6569661 -2.6568583 -2.6568183 -2.6542966 -2.6542446 -1.2930175 -1.2929656 -1.2929217 -1.2929017 -1.2924019 -1.2923666 -1.2921472 -1.2920885 -1.2910819 -1.2910731 -0.2272064 -0.1901356 0.0801200 0.0973057 0.1899867 0.2211279 0.2531430 0.2711111 0.2910086 0.3085788 0.3318487 0.3380372 0.3442775 0.3449798 0.4132467 0.4401434 0.5447178 0.5870399 0.7661895 0.8243453 0.8287394 0.8597072 0.8873148 0.9357935 0.9502078 1.0238152 1.0478915 1.1045137 1.1361520 1.1988853 1.2537522 1.2975260 1.3422307 1.4115574 1.4998591 1.5582419 1.5876913 1.6610920 1.6817649 1.7274312 1.7776694 1.8156416 1.8492033 1.8832671 1.9533228 1.9795903 1.9948368 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 668.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.44000 0.20000 276 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991664 -3.4981480 -3.4970355 -3.4963338 -3.4952314 -3.4915161 -3.4912747 -2.6570047 -2.6569665 -2.6568585 -2.6568184 -2.6542963 -2.6542450 -1.2930207 -1.2929721 -1.2929290 -1.2929137 -1.2924328 -1.2923710 -1.2921462 -1.2921093 -1.2910933 -1.2910702 -0.2248595 -0.1908904 0.0707968 0.0886907 0.2021498 0.2263782 0.2530484 0.2715560 0.2908053 0.3075029 0.3285852 0.3344558 0.3442652 0.3448229 0.4238530 0.4596314 0.5492069 0.5867372 0.7381451 0.7978239 0.8287689 0.8492160 0.8766643 0.9118193 0.9691770 1.0438142 1.0513369 1.0981683 1.1578206 1.2228623 1.2953058 1.3098242 1.3643983 1.3977533 1.4661603 1.5135792 1.5839085 1.6365234 1.6643531 1.7256412 1.7831578 1.8404402 1.8719525 1.9125714 1.9458850 1.9733863 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1090.467 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.26667 277 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991664 -3.4981480 -3.4970359 -3.4963333 -3.4952315 -3.4915169 -3.4912746 -2.6570048 -2.6569664 -2.6568585 -2.6568187 -2.6542958 -2.6542454 -1.2930146 -1.2929797 -1.2929401 -1.2929124 -1.2924353 -1.2923564 -1.2921502 -1.2921134 -1.2910959 -1.2910842 -0.2218480 -0.1920720 0.0623049 0.0792804 0.2142709 0.2316142 0.2528970 0.2720553 0.2905624 0.3061149 0.3258179 0.3301719 0.3442657 0.3447928 0.4400122 0.4809443 0.5556543 0.5857781 0.7089248 0.7657445 0.8270505 0.8366834 0.8700634 0.8855736 0.9967739 1.0435942 1.0672938 1.0960441 1.1919519 1.2528049 1.3128683 1.3351228 1.3685770 1.3849932 1.4492139 1.4907551 1.5744823 1.6127974 1.6387757 1.7034271 1.7980649 1.8536402 1.9056081 1.9144450 1.9398312 1.9579645 1.9885942 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2660.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.44000 0.33333 278 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991664 -3.4981480 -3.4970363 -3.4963340 -3.4952314 -3.4915168 -3.4912757 -2.6570048 -2.6569666 -2.6568587 -2.6568188 -2.6542954 -2.6542461 -1.2930203 -1.2929889 -1.2929345 -1.2929131 -1.2924288 -1.2923838 -1.2921345 -1.2921103 -1.2911080 -1.2910777 -0.2184931 -0.1936777 0.0558808 0.0704128 0.2248680 0.2359736 0.2526313 0.2725037 0.2903177 0.3046558 0.3235499 0.3263423 0.3442706 0.3448186 0.4601688 0.5010376 0.5639202 0.5844890 0.6810779 0.7322278 0.8151607 0.8356021 0.8591333 0.8716891 1.0128067 1.0557229 1.0588193 1.1257407 1.2246779 1.2725561 1.3058871 1.3479010 1.3704697 1.3800539 1.4329904 1.5104514 1.5548949 1.6085933 1.6131858 1.6818501 1.8034736 1.8276912 1.8820107 1.9063630 1.9446226 1.9774053 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) : 0.0 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2034.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 638.276 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.828 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.44000 0.40000 279 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991665 -3.4981480 -3.4970359 -3.4963344 -3.4952319 -3.4915177 -3.4912751 -2.6570049 -2.6569666 -2.6568588 -2.6568193 -2.6542952 -2.6542467 -1.2930247 -1.2929965 -1.2929347 -1.2929265 -1.2924235 -1.2924067 -1.2921437 -1.2921341 -1.2911038 -1.2910924 -0.2153163 -0.1954901 0.0520507 0.0632222 0.2330126 0.2389304 0.2521770 0.2728032 0.2901150 0.3034681 0.3214326 0.3239930 0.3442761 0.3448591 0.4822724 0.5147613 0.5693158 0.5879925 0.6593102 0.6994336 0.8075215 0.8285629 0.8531141 0.8669596 1.0153714 1.0435129 1.0901204 1.1600024 1.2305822 1.2729145 1.3127104 1.3452321 1.3609977 1.3794686 1.4438481 1.5110709 1.5550269 1.6106647 1.6157375 1.6705626 1.7485883 1.8084395 1.8635655 1.9106960 1.9396491 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 617.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.047 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.44000 0.46667 280 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991728 -5.0991665 -3.4981479 -3.4970357 -3.4963337 -3.4952317 -3.4915164 -3.4912750 -2.6570047 -2.6569665 -2.6568588 -2.6568193 -2.6542951 -2.6542466 -1.2930195 -1.2929983 -1.2929325 -1.2929159 -1.2924199 -1.2923912 -1.2921446 -1.2921232 -1.2910932 -1.2910804 -0.2131982 -0.1968625 0.0506171 0.0589086 0.2378991 0.2401724 0.2516577 0.2729392 0.2900004 0.3028260 0.3199513 0.3231022 0.3442793 0.3448884 0.5025651 0.5163385 0.5675376 0.5980916 0.6511524 0.6723150 0.8056712 0.8193225 0.8555745 0.8629367 1.0170703 1.0341869 1.1228628 1.1762893 1.2177393 1.2694773 1.3190961 1.3506321 1.3542427 1.3758164 1.4591999 1.4885095 1.5696539 1.6132749 1.6418678 1.6786992 1.7041128 1.7523348 1.8841423 1.9143609 1.9354587 1.9887247 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.00000 281 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991685 -3.4977938 -3.4974212 -3.4959532 -3.4955839 -3.4914362 -3.4913551 -2.6569963 -2.6569833 -2.6568449 -2.6568314 -2.6542793 -2.6542614 -1.2930038 -1.2929881 -1.2929311 -1.2929280 -1.2924133 -1.2924046 -1.2921279 -1.2921117 -1.2910959 -1.2910905 -0.2142587 -0.2007732 0.0916779 0.0968536 0.1926411 0.2062384 0.2587075 0.2644878 0.2979736 0.3038945 0.3376424 0.3388435 0.3418357 0.3420901 0.4090234 0.4091020 0.5566853 0.5722219 0.8207220 0.8319880 0.8443413 0.8512599 0.8968520 0.9155782 1.0026966 1.0086938 1.0296944 1.0481932 1.1616261 1.1768653 1.2233654 1.2458015 1.3838862 1.4324016 1.5576222 1.5834334 1.6386666 1.6389744 1.6671455 1.6790473 1.7916175 1.8349959 1.8655132 1.8737310 1.9056010 1.9240623 1.9864369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.06667 282 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991684 -3.4977934 -3.4974204 -3.4959529 -3.4955833 -3.4914349 -3.4913539 -2.6569960 -2.6569832 -2.6568448 -2.6568313 -2.6542789 -2.6542611 -1.2929902 -1.2929681 -1.2929271 -1.2929236 -1.2923995 -1.2923944 -1.2921200 -1.2921054 -1.2910798 -1.2910746 -0.2139045 -0.2006273 0.0888143 0.0942869 0.1955946 0.2084108 0.2587238 0.2645474 0.2979185 0.3038009 0.3361029 0.3378598 0.3418476 0.3420860 0.4102843 0.4152324 0.5573888 0.5726606 0.8089379 0.8270568 0.8391937 0.8513597 0.9020857 0.9210558 0.9791660 1.0009313 1.0453008 1.0677339 1.1545542 1.1730225 1.2392376 1.2612220 1.3849594 1.4314336 1.5526044 1.5644450 1.5980587 1.6283956 1.6894402 1.7155629 1.7960527 1.8191100 1.8486354 1.8733948 1.9247455 1.9463103 1.9974765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.13333 283 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991684 -3.4977932 -3.4974199 -3.4959531 -3.4955832 -3.4914348 -3.4913542 -2.6569960 -2.6569831 -2.6568447 -2.6568313 -2.6542787 -2.6542612 -1.2929905 -1.2929695 -1.2929259 -1.2929049 -1.2923856 -1.2923824 -1.2921268 -1.2921015 -1.2910802 -1.2910773 -0.2128806 -0.2002270 0.0814940 0.0875003 0.2031536 0.2140390 0.2587666 0.2647155 0.2977557 0.3035218 0.3326539 0.3348531 0.3418545 0.3420879 0.4186773 0.4276883 0.5594624 0.5739048 0.7842606 0.8045562 0.8387729 0.8507610 0.8994173 0.9162910 0.9725329 0.9981156 1.0617652 1.0818473 1.1559529 1.1776865 1.2737502 1.2932561 1.3879796 1.4272523 1.5213949 1.5314956 1.5678064 1.6092262 1.7034054 1.7289917 1.8109293 1.8258334 1.8393062 1.8855203 1.9427344 1.9739416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.20000 284 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991684 -3.4977928 -3.4974201 -3.4959527 -3.4955835 -3.4914358 -3.4913545 -2.6569958 -2.6569830 -2.6568448 -2.6568314 -2.6542786 -2.6542613 -1.2929857 -1.2929723 -1.2929145 -1.2929085 -1.2923835 -1.2923691 -1.2921277 -1.2921190 -1.2910811 -1.2910732 -0.2112993 -0.1996773 0.0722075 0.0784430 0.2128044 0.2213012 0.2588245 0.2649640 0.2974970 0.3030563 0.3286631 0.3307178 0.3418603 0.3421117 0.4329793 0.4449755 0.5628123 0.5757446 0.7551160 0.7752282 0.8394151 0.8484154 0.8802971 0.8935828 0.9931453 1.0197262 1.0594184 1.0768693 1.1802448 1.2031944 1.3138422 1.3276499 1.3911899 1.4148541 1.4861451 1.4928569 1.5559010 1.5935165 1.6742335 1.7009973 1.8381601 1.8639828 1.8789966 1.9052060 1.9456369 1.9815335 1.9868864 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2187.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 594.177 Mflops Seclr4(Backtransform (CPU)) : 0.010 696.391 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.26667 285 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991684 -3.4977929 -3.4974206 -3.4959537 -3.4955838 -3.4914361 -3.4913551 -2.6569960 -2.6569835 -2.6568452 -2.6568317 -2.6542786 -2.6542617 -1.2930099 -1.2929914 -1.2929323 -1.2929264 -1.2924273 -1.2923968 -1.2921448 -1.2921235 -1.2910933 -1.2910863 -0.2093475 -0.1991312 0.0630506 0.0689710 0.2224686 0.2285605 0.2588769 0.2652579 0.2971771 0.3024364 0.3249063 0.3264449 0.3418643 0.3421453 0.4517476 0.4655931 0.5673118 0.5778773 0.7241805 0.7433517 0.8345414 0.8413337 0.8659384 0.8727810 1.0181305 1.0417049 1.0556173 1.0735005 1.2150172 1.2373018 1.3473042 1.3520523 1.3866538 1.3946122 1.4634865 1.4778181 1.5500340 1.5774599 1.6359682 1.6634499 1.8621138 1.8908227 1.9197694 1.9251430 1.9389841 1.9466760 1.9740192 1.9993194 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.233 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.33333 286 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991684 -3.4977928 -3.4974204 -3.4959533 -3.4955840 -3.4914362 -3.4913552 -2.6569960 -2.6569834 -2.6568452 -2.6568318 -2.6542782 -2.6542617 -1.2930094 -1.2929911 -1.2929297 -1.2929188 -1.2924193 -1.2923852 -1.2921330 -1.2921186 -1.2910777 -1.2910720 -0.2072872 -0.1987501 0.0554166 0.0604951 0.2308115 0.2347115 0.2589024 0.2655592 0.2968347 0.3017417 0.3217858 0.3227346 0.3418720 0.3421816 0.4733280 0.4874588 0.5728079 0.5800807 0.6934326 0.7107355 0.8203403 0.8301141 0.8596940 0.8668342 1.0225630 1.0374491 1.0767526 1.1001754 1.2474578 1.2659746 1.3367931 1.3544143 1.3808350 1.4019530 1.4568481 1.4867790 1.5483439 1.5676314 1.6056549 1.6333834 1.8329754 1.8541754 1.9008028 1.9513496 1.9605641 1.9839124 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2208.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 623.002 Mflops Seclr4(Backtransform (CPU)) : 0.010 681.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.40000 287 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991685 -3.4977932 -3.4974209 -3.4959534 -3.4955841 -3.4914371 -3.4913550 -2.6569965 -2.6569836 -2.6568452 -2.6568320 -2.6542783 -2.6542621 -1.2930026 -1.2929979 -1.2929421 -1.2929336 -1.2924322 -1.2924271 -1.2921350 -1.2921292 -1.2910961 -1.2910794 -0.2054618 -0.1986304 0.0501434 0.0540511 0.2369828 0.2390752 0.2588721 0.2658087 0.2965276 0.3010983 0.3194194 0.3201549 0.3418768 0.3422052 0.4950429 0.5067562 0.5779393 0.5836045 0.6664206 0.6800253 0.8089163 0.8167289 0.8603369 0.8658725 1.0174950 1.0272287 1.1121182 1.1361055 1.2518265 1.2694513 1.3341444 1.3453591 1.3919275 1.4099402 1.4544106 1.4814157 1.5510745 1.5719008 1.6039439 1.6255208 1.7694393 1.7906260 1.9283585 1.9624311 1.9728994 1.9982277 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2219.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 614.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.828 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.48000 0.46667 288 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991685 -3.4977939 -3.4974207 -3.4959535 -3.4955842 -3.4914360 -3.4913552 -2.6569966 -2.6569836 -2.6568454 -2.6568322 -2.6542784 -2.6542621 -1.2930044 -1.2929957 -1.2929508 -1.2929358 -1.2924422 -1.2924184 -1.2921466 -1.2921355 -1.2910825 -1.2910699 -0.2043206 -0.1986925 0.0475765 0.0504711 0.2403668 0.2412575 0.2588170 0.2659547 0.2963355 0.3007065 0.3180351 0.3189474 0.3418808 0.3422200 0.5116909 0.5170985 0.5795017 0.5902255 0.6500421 0.6572264 0.8035820 0.8084061 0.8624322 0.8650165 1.0147229 1.0205467 1.1444627 1.1655915 1.2283121 1.2499144 1.3479775 1.3623454 1.3995373 1.4065388 1.4493798 1.4616872 1.5495795 1.5733249 1.6373819 1.6518813 1.7139535 1.7309660 1.9524782 1.9662485 1.9769431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.12000 0.00000 289 MATRIX SIZE 610 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991873 -5.0991572 -3.4998202 -3.4988060 -3.4945341 -3.4935432 -3.4919794 -3.4908233 -2.6569755 -2.6569409 -2.6567910 -2.6567474 -2.6544133 -2.6541599 -1.2934289 -1.2931059 -1.2928192 -1.2926711 -1.2923141 -1.2922612 -1.2921432 -1.2919364 -1.2912954 -1.2912384 -0.3227132 -0.1833506 0.0714565 0.1661138 0.1977989 0.2261661 0.2445328 0.2653720 0.3128729 0.3229879 0.3476289 0.3581435 0.3757046 0.3850806 0.4521262 0.5547123 0.5710346 0.5874946 0.7515455 0.7737874 0.7900578 0.8211153 0.8352502 0.9265183 0.9783488 1.0174592 1.0913777 1.0945022 1.1727483 1.2029177 1.2053819 1.2825876 1.3269969 1.3712867 1.4652836 1.4826290 1.5111213 1.5120095 1.5617636 1.6969757 1.6970286 1.7103146 1.8141228 1.8537502 1.8609343 1.9568493 1.9780894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.12000 0.06667 290 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991873 -5.0991572 -3.4998204 -3.4988062 -3.4945340 -3.4935450 -3.4919792 -3.4908243 -2.6569760 -2.6569411 -2.6567909 -2.6567476 -2.6544129 -2.6541605 -1.2934109 -1.2931268 -1.2928321 -1.2926784 -1.2923331 -1.2922699 -1.2921228 -1.2919610 -1.2913143 -1.2912599 -0.3218623 -0.1855766 0.0736080 0.1666368 0.1974018 0.2256442 0.2445078 0.2663272 0.3123792 0.3247939 0.3476495 0.3587688 0.3757774 0.3850738 0.4524153 0.5356412 0.5822545 0.5893251 0.7590335 0.7700968 0.7830319 0.8216298 0.8418086 0.9247347 0.9776374 1.0198091 1.0828808 1.0997894 1.1802311 1.1977663 1.2137975 1.2812697 1.3160020 1.3717117 1.4605290 1.4661256 1.5138530 1.5280853 1.5813052 1.6603626 1.7107037 1.7383265 1.8084066 1.8427816 1.8589419 1.9118708 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2597.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 588.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.048 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.12000 0.13333 291 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991873 -5.0991572 -3.4998211 -3.4988064 -3.4945339 -3.4935456 -3.4919780 -3.4908242 -2.6569759 -2.6569411 -2.6567911 -2.6567481 -2.6544115 -2.6541620 -1.2934186 -1.2931380 -1.2928347 -1.2926919 -1.2923454 -1.2922769 -1.2921347 -1.2920107 -1.2913096 -1.2912525 -0.3193429 -0.1918503 0.0795498 0.1680540 0.1964391 0.2242797 0.2444572 0.2689458 0.3113078 0.3297142 0.3477434 0.3606453 0.3759943 0.3850638 0.4533025 0.5108702 0.5689895 0.6099884 0.7550721 0.7787536 0.7798987 0.8234658 0.8500416 0.9198080 0.9749878 1.0318664 1.0575530 1.1156237 1.1936897 1.1953648 1.2208620 1.2844426 1.2939773 1.3704802 1.4283309 1.4672224 1.5153168 1.5566835 1.6184701 1.6374850 1.7135766 1.7753391 1.7909556 1.8091690 1.8603210 1.8789039 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1165.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.12000 0.20000 292 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991873 -5.0991572 -3.4998216 -3.4988069 -3.4945340 -3.4935457 -3.4919776 -3.4908272 -2.6569755 -2.6569410 -2.6567914 -2.6567487 -2.6544095 -2.6541647 -1.2934112 -1.2931541 -1.2928304 -1.2926983 -1.2923319 -1.2922762 -1.2921459 -1.2920313 -1.2913105 -1.2912386 -0.3152679 -0.2011409 0.0879545 0.1698236 0.1955974 0.2224935 0.2443923 0.2726267 0.3100383 0.3370622 0.3478742 0.3637853 0.3763378 0.3850517 0.4548688 0.4869739 0.5520503 0.6206367 0.7450751 0.7805347 0.8038848 0.8290240 0.8523805 0.9128500 0.9735460 1.0269014 1.0548250 1.1214355 1.1946886 1.2075333 1.2120431 1.2894324 1.3002574 1.3640996 1.3985118 1.4665161 1.5092369 1.5885314 1.6367150 1.6446090 1.7162891 1.7645584 1.7923604 1.7985147 1.8231606 1.9108091 1.9916973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.12000 0.26667 293 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991873 -5.0991572 -3.4998218 -3.4988060 -3.4945340 -3.4935458 -3.4919777 -3.4908269 -2.6569752 -2.6569407 -2.6567915 -2.6567491 -2.6544071 -2.6541670 -1.2933975 -1.2931615 -1.2928199 -1.2927012 -1.2923001 -1.2922382 -1.2921220 -1.2920737 -1.2912932 -1.2912386 -0.3098702 -0.2121301 0.0971700 0.1709907 0.1958727 0.2207039 0.2443312 0.2767034 0.3086961 0.3463365 0.3480369 0.3681338 0.3767740 0.3850368 0.4572167 0.4646651 0.5346093 0.6154393 0.7520700 0.7821415 0.8187452 0.8497059 0.8504833 0.9055115 0.9763608 0.9940445 1.0826743 1.1124930 1.1649437 1.2021984 1.2406569 1.3084257 1.3211815 1.3542947 1.3732087 1.4639265 1.5008147 1.6033290 1.6463657 1.6549467 1.7117083 1.7402999 1.7779823 1.8150471 1.8339235 1.9470358 1.9523179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.179 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.12000 0.33333 294 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991874 -5.0991571 -3.4998216 -3.4988059 -3.4945339 -3.4935454 -3.4919773 -3.4908272 -2.6569748 -2.6569405 -2.6567918 -2.6567494 -2.6544046 -2.6541695 -1.2933849 -1.2931568 -1.2927901 -1.2927012 -1.2922911 -1.2922292 -1.2921354 -1.2920675 -1.2912911 -1.2912451 -0.3036125 -0.2233972 0.1056450 0.1708214 0.1977753 0.2191647 0.2442855 0.2805085 0.3073938 0.3481946 0.3569067 0.3734188 0.3772370 0.3850182 0.4443767 0.4604334 0.5185662 0.6000451 0.7724232 0.7842379 0.8234308 0.8456390 0.8817527 0.9030992 0.9598405 0.9836460 1.0844046 1.1189175 1.1259573 1.2072720 1.2715142 1.3136728 1.3311026 1.3584628 1.3676592 1.4638386 1.4983120 1.5759499 1.6378408 1.6858053 1.6876283 1.7364931 1.7733740 1.8481750 1.8564219 1.9164887 1.9621801 1.9758242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.179 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.12000 0.40000 295 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991874 -5.0991571 -3.4998216 -3.4988061 -3.4945338 -3.4935458 -3.4919770 -3.4908269 -2.6569745 -2.6569402 -2.6567921 -2.6567497 -2.6544027 -2.6541714 -1.2933974 -1.2931735 -1.2927940 -1.2927136 -1.2922593 -1.2921924 -1.2921298 -1.2921069 -1.2912896 -1.2912279 -0.2974429 -0.2332826 0.1121231 0.1697116 0.2004397 0.2180653 0.2442520 0.2834512 0.3063212 0.3483078 0.3676031 0.3776247 0.3790307 0.3850000 0.4267571 0.4643707 0.5053690 0.5842802 0.7862550 0.7956943 0.8260902 0.8457514 0.8872845 0.9255656 0.9327294 0.9936648 1.0657652 1.0711096 1.1616782 1.2128229 1.2780556 1.3018640 1.3279385 1.3781912 1.3927988 1.4722743 1.5031940 1.5369553 1.6084171 1.6483526 1.7298326 1.7456784 1.7942990 1.8501475 1.8625973 1.8948262 1.9660074 1.9777350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.12000 0.46667 296 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991874 -5.0991571 -3.4998217 -3.4988061 -3.4945343 -3.4935459 -3.4919782 -3.4908270 -2.6569743 -2.6569401 -2.6567923 -2.6567500 -2.6544018 -2.6541727 -1.2933969 -1.2931761 -1.2927926 -1.2927215 -1.2922496 -1.2922021 -1.2921443 -1.2921209 -1.2912959 -1.2912470 -0.2932154 -0.2394776 0.1156575 0.1687472 0.2022980 0.2174915 0.2442353 0.2850571 0.3056936 0.3483718 0.3751947 0.3778548 0.3842063 0.3849887 0.4140729 0.4678300 0.4970519 0.5746974 0.7876956 0.8089795 0.8275352 0.8585928 0.8849220 0.8938333 0.9747439 1.0029151 1.0246670 1.0512860 1.1980510 1.2165452 1.2453633 1.3135673 1.3203343 1.4042942 1.4077828 1.4848299 1.5053353 1.5166827 1.5758971 1.6217652 1.7518193 1.7728944 1.8219570 1.8267854 1.8487520 1.8720287 1.9772391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.00000 297 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991577 -3.4998263 -3.4984998 -3.4948407 -3.4935450 -3.4919456 -3.4908558 -2.6569829 -2.6569347 -2.6568100 -2.6567516 -2.6544044 -2.6541653 -1.2933662 -1.2930727 -1.2928250 -1.2927094 -1.2923417 -1.2922502 -1.2921771 -1.2919532 -1.2912935 -1.2912213 -0.3156697 -0.1805917 0.0792384 0.1674259 0.1902661 0.2283469 0.2473259 0.2485627 0.3084483 0.3243684 0.3455680 0.3504859 0.3703768 0.3818735 0.4544359 0.5452642 0.5486147 0.5824442 0.7400287 0.7898283 0.8022342 0.8407381 0.8560704 0.9441858 0.9686344 1.0208052 1.0558706 1.1138475 1.1477494 1.2040494 1.2390448 1.2823531 1.3112625 1.3750892 1.4568049 1.4762497 1.4850298 1.5473253 1.5572135 1.7186121 1.7300998 1.7436299 1.8356865 1.8723086 1.9013705 1.9375063 1.9406848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.16000 0.06667 298 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991577 -3.4998268 -3.4985000 -3.4948403 -3.4935454 -3.4919451 -3.4908570 -2.6569830 -2.6569348 -2.6568100 -2.6567518 -2.6544039 -2.6541659 -1.2933617 -1.2930859 -1.2928250 -1.2927070 -1.2923593 -1.2922540 -1.2921613 -1.2919882 -1.2912927 -1.2912348 -0.3148289 -0.1826870 0.0810051 0.1681428 0.1897837 0.2276140 0.2472957 0.2498241 0.3083960 0.3255551 0.3459870 0.3508829 0.3704171 0.3818668 0.4546987 0.5235685 0.5619587 0.5857780 0.7456045 0.7855088 0.7974448 0.8450208 0.8568932 0.9437161 0.9690196 1.0234878 1.0475041 1.1148134 1.1590725 1.2025736 1.2425836 1.2716757 1.3134762 1.3716812 1.4368733 1.4772107 1.5091963 1.5431990 1.5754193 1.6847393 1.7440976 1.7663972 1.8264354 1.8608485 1.8844888 1.9093627 1.9863455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.13333 299 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991577 -3.4998267 -3.4985000 -3.4948403 -3.4935456 -3.4919437 -3.4908566 -2.6569828 -2.6569347 -2.6568100 -2.6567520 -2.6544022 -2.6541669 -1.2933629 -1.2930956 -1.2928312 -1.2927070 -1.2923437 -1.2922412 -1.2921478 -1.2919995 -1.2912530 -1.2912062 -0.3123401 -0.1886155 0.0858731 0.1699431 0.1887735 0.2258803 0.2472216 0.2530592 0.3079691 0.3292533 0.3470840 0.3522824 0.3705498 0.3818556 0.4555260 0.5001623 0.5549088 0.6020985 0.7509582 0.7798140 0.7973160 0.8502997 0.8588454 0.9412720 0.9671635 1.0203488 1.0430088 1.1172736 1.1785680 1.2029617 1.2390137 1.2677809 1.3056340 1.3727244 1.4092679 1.4860780 1.5255075 1.5553937 1.6065619 1.6582510 1.7478432 1.7918434 1.8015427 1.8337108 1.8562654 1.9134705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.16000 0.20000 300 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991577 -3.4998274 -3.4985005 -3.4948403 -3.4935454 -3.4919437 -3.4908591 -2.6569824 -2.6569347 -2.6568101 -2.6567526 -2.6544005 -2.6541695 -1.2933509 -1.2931097 -1.2928293 -1.2927191 -1.2923398 -1.2922588 -1.2921726 -1.2920333 -1.2912815 -1.2912138 -0.3083149 -0.1974492 0.0927416 0.1715010 0.1886362 0.2238518 0.2471312 0.2573058 0.3068855 0.3351514 0.3487281 0.3550430 0.3707738 0.3818408 0.4569761 0.4781419 0.5394973 0.6154552 0.7417437 0.7918509 0.8081971 0.8532901 0.8604081 0.9376502 0.9616822 0.9940123 1.0684051 1.1091449 1.1912444 1.1973020 1.2361878 1.2760091 1.3098771 1.3744513 1.3864749 1.4918122 1.5213544 1.5808336 1.6291126 1.6596142 1.7461021 1.7596428 1.8004271 1.8156886 1.8448894 1.9408039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.16000 0.26667 301 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991577 -3.4998279 -3.4985007 -3.4948403 -3.4935449 -3.4919438 -3.4908594 -2.6569819 -2.6569346 -2.6568105 -2.6567531 -2.6543982 -2.6541721 -1.2933412 -1.2931258 -1.2928251 -1.2927166 -1.2923226 -1.2922433 -1.2921696 -1.2920652 -1.2912672 -1.2912198 -0.3029833 -0.2079707 0.1002879 0.1709605 0.1911411 0.2219777 0.2470514 0.2617990 0.3052753 0.3412274 0.3521677 0.3592590 0.3711121 0.3818178 0.4581867 0.4591836 0.5226518 0.6145546 0.7436197 0.7966304 0.8370317 0.8538057 0.8623828 0.9337424 0.9547780 0.9669526 1.0860027 1.1033502 1.1630156 1.1993832 1.2565915 1.2940588 1.3274679 1.3698830 1.3749107 1.4914560 1.5095537 1.5993117 1.6436133 1.6611336 1.7291771 1.7409199 1.7943268 1.8144894 1.8595989 1.9620354 1.9685212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 694.609 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.33333 302 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991861 -5.0991576 -3.4998275 -3.4984998 -3.4948404 -3.4935449 -3.4919439 -3.4908589 -2.6569815 -2.6569342 -2.6568105 -2.6567534 -2.6543959 -2.6541742 -1.2933175 -1.2931472 -1.2928148 -1.2927093 -1.2923018 -1.2922199 -1.2921566 -1.2920799 -1.2912581 -1.2912357 -0.2968004 -0.2188304 0.1073158 0.1685000 0.1957161 0.2204640 0.2469903 0.2658928 0.3034871 0.3443987 0.3589700 0.3649363 0.3716511 0.3817864 0.4408630 0.4623007 0.5066985 0.6010602 0.7616169 0.7998404 0.8486836 0.8625917 0.8774089 0.9256441 0.9330488 0.9631486 1.0592090 1.1139620 1.1451702 1.2064881 1.2780508 1.3048727 1.3427103 1.3678671 1.3845008 1.4884109 1.5002656 1.5964600 1.6192494 1.6816415 1.7000128 1.7420195 1.7999134 1.8393261 1.8784321 1.9271041 1.9577083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.890 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.16000 0.40000 303 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991862 -5.0991576 -3.4998277 -3.4984998 -3.4948403 -3.4935448 -3.4919431 -3.4908592 -2.6569813 -2.6569341 -2.6568107 -2.6567537 -2.6543941 -2.6541760 -1.2933100 -1.2931428 -1.2927902 -1.2927201 -1.2922873 -1.2922032 -1.2921477 -1.2920988 -1.2912527 -1.2912149 -0.2906990 -0.2284152 0.1128240 0.1656922 0.2002242 0.2194053 0.2469519 0.2690168 0.3019360 0.3455236 0.3653149 0.3718751 0.3729599 0.3817621 0.4269979 0.4665014 0.4929219 0.5852785 0.7878496 0.8028881 0.8446507 0.8667406 0.8952102 0.9147349 0.9266456 0.9726220 1.0308000 1.0724005 1.1812391 1.2132636 1.2854737 1.2920001 1.3531219 1.3824311 1.4146020 1.4775216 1.5082895 1.5674761 1.5917486 1.6523277 1.7160810 1.7718692 1.8108483 1.8415981 1.8789092 1.9199567 1.9562422 1.9894353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.16000 0.46667 304 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991862 -5.0991576 -3.4998283 -3.4985001 -3.4948407 -3.4935462 -3.4919442 -3.4908593 -2.6569813 -2.6569338 -2.6568110 -2.6567540 -2.6543931 -2.6541772 -1.2933046 -1.2931599 -1.2928006 -1.2927354 -1.2922608 -1.2922145 -1.2921455 -1.2921222 -1.2912601 -1.2912270 -0.2865111 -0.2344525 0.1159113 0.1638607 0.2029434 0.2188642 0.2469265 0.2707113 0.3010133 0.3459141 0.3681015 0.3741486 0.3781550 0.3817572 0.4184767 0.4716885 0.4825500 0.5752631 0.8040593 0.8143347 0.8428308 0.8650433 0.8718003 0.9184639 0.9544845 0.9861687 1.0028917 1.0380862 1.2128195 1.2221907 1.2630402 1.2861408 1.3589200 1.4054836 1.4435542 1.4619256 1.5266660 1.5429260 1.5699200 1.6143987 1.7535542 1.7924218 1.8053058 1.8361565 1.8743362 1.8974195 1.9771682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.20000 0.00000 305 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991846 -5.0991584 -3.4997835 -3.4981656 -3.4951764 -3.4935942 -3.4919024 -3.4908969 -2.6569911 -2.6569267 -2.6568325 -2.6567571 -2.6543931 -2.6541722 -1.2933049 -1.2930428 -1.2928367 -1.2927445 -1.2923858 -1.2922275 -1.2922097 -1.2920086 -1.2912630 -1.2911980 -0.3067535 -0.1775577 0.0891142 0.1659462 0.1807845 0.2307782 0.2310150 0.2512816 0.3039856 0.3260134 0.3383892 0.3490380 0.3659021 0.3777829 0.4583968 0.5159710 0.5350027 0.5840257 0.7332477 0.8014122 0.8055304 0.8543251 0.9013702 0.9272799 0.9965553 1.0191944 1.0312452 1.1227617 1.1319461 1.1896257 1.2683983 1.2797841 1.2980197 1.3810719 1.4480659 1.4674644 1.4919658 1.5406629 1.5916722 1.7438928 1.7617528 1.7848823 1.8553652 1.8639232 1.9015178 1.9542348 1.9552897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.20000 0.06667 306 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991846 -5.0991584 -3.4997835 -3.4981660 -3.4951769 -3.4935943 -3.4919027 -3.4908974 -2.6569910 -2.6569268 -2.6568327 -2.6567572 -2.6543925 -2.6541728 -1.2932996 -1.2930595 -1.2928392 -1.2927409 -1.2923798 -1.2922376 -1.2922129 -1.2919912 -1.2912453 -1.2912085 -0.3059276 -0.1794799 0.0902295 0.1672094 0.1800636 0.2283696 0.2340804 0.2512409 0.3041983 0.3260775 0.3396877 0.3492258 0.3659671 0.3777746 0.4586690 0.5014362 0.5458851 0.5838148 0.7368212 0.7971984 0.8051864 0.8531948 0.9009595 0.9299295 1.0005384 1.0072472 1.0365501 1.1170900 1.1475876 1.1892754 1.2425936 1.2936364 1.3099817 1.3750716 1.4171535 1.4879806 1.5119041 1.5470596 1.5916083 1.7097296 1.7835003 1.7962899 1.8237509 1.8659807 1.9236367 1.9347133 1.9645743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 675.849 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.13333 307 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991846 -5.0991584 -3.4997832 -3.4981660 -3.4951769 -3.4935943 -3.4919011 -3.4908978 -2.6569908 -2.6569267 -2.6568327 -2.6567574 -2.6543911 -2.6541738 -1.2932945 -1.2930649 -1.2928374 -1.2927277 -1.2923616 -1.2922353 -1.2921906 -1.2919973 -1.2912330 -1.2911867 -0.3034827 -0.1849459 0.0933167 0.1699694 0.1789373 0.2263505 0.2379209 0.2511401 0.3043777 0.3269814 0.3431995 0.3498457 0.3661822 0.3777582 0.4594911 0.4810406 0.5478235 0.5918656 0.7395568 0.7921682 0.8069767 0.8527782 0.9012662 0.9316794 0.9841792 1.0053717 1.0507468 1.1111909 1.1675729 1.1942104 1.2182856 1.2984035 1.3177760 1.3754195 1.3898503 1.5023896 1.5450566 1.5604396 1.5957599 1.6793626 1.7632148 1.7988691 1.8357676 1.8554168 1.8926900 1.9444185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2314.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.20000 0.20000 308 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991846 -5.0991584 -3.4997837 -3.4981662 -3.4951768 -3.4935944 -3.4919013 -3.4908995 -2.6569905 -2.6569266 -2.6568328 -2.6567580 -2.6543894 -2.6541761 -1.2932905 -1.2930768 -1.2928303 -1.2927356 -1.2923505 -1.2922458 -1.2921939 -1.2920386 -1.2912515 -1.2911901 -0.2995291 -0.1931593 0.0977399 0.1695997 0.1819031 0.2246839 0.2421997 0.2510172 0.3036961 0.3294727 0.3483607 0.3510285 0.3666244 0.3777307 0.4602366 0.4627814 0.5358913 0.6061475 0.7309555 0.8002370 0.8148132 0.8541790 0.9024483 0.9311609 0.9573344 1.0010655 1.0775778 1.0955600 1.1758689 1.1928790 1.2257388 1.2851787 1.3233997 1.3763704 1.3926103 1.5165512 1.5493865 1.5718626 1.6120895 1.6696360 1.7355659 1.7963507 1.8245585 1.8482099 1.8798462 1.9590606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.26667 309 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991846 -5.0991584 -3.4997838 -3.4981659 -3.4951768 -3.4935941 -3.4919008 -3.4908996 -2.6569900 -2.6569264 -2.6568329 -2.6567584 -2.6543873 -2.6541782 -1.2932822 -1.2930860 -1.2928227 -1.2927385 -1.2923332 -1.2922252 -1.2921956 -1.2920558 -1.2912425 -1.2911936 -0.2942933 -0.2030362 0.1027811 0.1656834 0.1889264 0.2233116 0.2465334 0.2509244 0.3020256 0.3329563 0.3529886 0.3547039 0.3675611 0.3776940 0.4458898 0.4631501 0.5200336 0.6113941 0.7267882 0.8063271 0.8376758 0.8553984 0.9034467 0.9288417 0.9341129 0.9923093 1.0620756 1.1166888 1.1661809 1.1831620 1.2546118 1.2810774 1.3256520 1.3869380 1.4032374 1.5245609 1.5336606 1.5758292 1.6342510 1.6608745 1.7324136 1.7699226 1.8136754 1.8418988 1.8937299 1.9455668 1.9899814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.20000 0.33333 310 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991847 -5.0991584 -3.4997845 -3.4981662 -3.4951766 -3.4935941 -3.4919012 -3.4909000 -2.6569897 -2.6569264 -2.6568329 -2.6567588 -2.6543852 -2.6541805 -1.2932507 -1.2931128 -1.2928277 -1.2927421 -1.2923316 -1.2922223 -1.2921885 -1.2920899 -1.2912326 -1.2912078 -0.2882207 -0.2133261 0.1077674 0.1610272 0.1964678 0.2222374 0.2502064 0.2511132 0.2998881 0.3360952 0.3557658 0.3607905 0.3695656 0.3776525 0.4341125 0.4656898 0.5042009 0.6023677 0.7391492 0.8101528 0.8543592 0.8662274 0.8946286 0.9127344 0.9427107 0.9829666 1.0294037 1.1198039 1.1613197 1.1924260 1.2653822 1.2913094 1.3396357 1.3922183 1.4230976 1.5100789 1.5256788 1.5828357 1.6248424 1.6697129 1.7213769 1.7420354 1.8304641 1.8462603 1.9080534 1.9189477 1.9764915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1043.591 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.20000 0.40000 311 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991847 -5.0991583 -3.4997844 -3.4981659 -3.4951767 -3.4935938 -3.4919010 -3.4908998 -2.6569893 -2.6569263 -2.6568330 -2.6567591 -2.6543834 -2.6541820 -1.2932390 -1.2931180 -1.2928217 -1.2927461 -1.2922933 -1.2922244 -1.2921608 -1.2920956 -1.2912303 -1.2911915 -0.2822228 -0.2224852 0.1119830 0.1568852 0.2026209 0.2214934 0.2506828 0.2536150 0.2979415 0.3381556 0.3586548 0.3650376 0.3721126 0.3776280 0.4280722 0.4682791 0.4905945 0.5879022 0.7627154 0.8134934 0.8514826 0.8633660 0.8961427 0.9186557 0.9581357 0.9769195 0.9975652 1.0799798 1.1890862 1.2096742 1.2574533 1.2983650 1.3632099 1.3943452 1.4518376 1.4820002 1.5341865 1.5833202 1.5998527 1.6638478 1.6941428 1.7704374 1.8136415 1.8638862 1.9049569 1.9383136 1.9706858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 656.154 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.46667 312 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991847 -5.0991583 -3.4997846 -3.4981658 -3.4951766 -3.4935937 -3.4919015 -3.4909000 -2.6569891 -2.6569262 -2.6568331 -2.6567592 -2.6543824 -2.6541830 -1.2932170 -1.2931080 -1.2928066 -1.2927552 -1.2922711 -1.2922251 -1.2921517 -1.2921160 -1.2912261 -1.2911864 -0.2780979 -0.2282943 0.1145153 0.1543487 0.2060643 0.2211124 0.2506868 0.2552403 0.2967772 0.3391124 0.3603124 0.3687035 0.3719347 0.3776582 0.4272303 0.4697744 0.4822192 0.5779669 0.7877416 0.8155660 0.8374180 0.8489971 0.9083103 0.9356876 0.9634944 0.9705248 0.9898241 1.0433530 1.2003586 1.2344787 1.2560492 1.2815671 1.3861840 1.4047402 1.4437924 1.4891962 1.5493711 1.5683323 1.5889466 1.6214066 1.7200485 1.7689742 1.8212889 1.8540700 1.9091085 1.9409400 1.9847908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.24000 0.00000 313 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991829 -5.0991593 -3.4996912 -3.4978093 -3.4955370 -3.4936922 -3.4918519 -3.4909456 -2.6569996 -2.6569174 -2.6568571 -2.6567641 -2.6543799 -2.6541808 -1.2932457 -1.2930191 -1.2928578 -1.2927731 -1.2924098 -1.2922524 -1.2922197 -1.2920189 -1.2912363 -1.2911760 -0.2960855 -0.1746939 0.1009667 0.1578535 0.1695931 0.2193790 0.2335295 0.2562740 0.2991312 0.3278200 0.3317213 0.3471104 0.3629260 0.3728813 0.4634950 0.4896636 0.5154791 0.5854257 0.7344182 0.8014928 0.8111576 0.8702265 0.9161910 0.9516998 0.9882437 1.0074398 1.0461265 1.1100457 1.1480635 1.1789350 1.2424878 1.2641677 1.3365777 1.3816690 1.4445354 1.4662462 1.5077299 1.5374353 1.6419816 1.7668104 1.7884904 1.8198285 1.8254537 1.8782331 1.9013963 1.9869385 1.9974101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.24000 0.06667 314 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991829 -5.0991593 -3.4996910 -3.4978091 -3.4955369 -3.4936921 -3.4918514 -3.4909461 -2.6569993 -2.6569172 -2.6568571 -2.6567643 -2.6543792 -2.6541810 -1.2932360 -1.2930180 -1.2928514 -1.2927712 -1.2923938 -1.2922502 -1.2921984 -1.2920072 -1.2912070 -1.2911553 -0.2952799 -0.1763968 0.1008304 0.1604725 0.1684787 0.2198939 0.2336441 0.2562188 0.2994765 0.3255573 0.3349404 0.3472705 0.3630991 0.3728772 0.4638172 0.4776982 0.5270949 0.5832701 0.7354085 0.8021061 0.8121325 0.8598907 0.9206172 0.9514273 0.9791235 1.0178655 1.0477951 1.1100844 1.1545705 1.1789979 1.2149868 1.2918467 1.3374450 1.3781579 1.4109690 1.4945185 1.5256782 1.5406969 1.6379833 1.7294595 1.7828940 1.8262940 1.8410265 1.8965000 1.9086106 1.9779176 1.9857215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.24000 0.13333 315 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991829 -5.0991592 -3.4996912 -3.4978089 -3.4955374 -3.4936921 -3.4918505 -3.4909466 -2.6569991 -2.6569172 -2.6568571 -2.6567646 -2.6543779 -2.6541822 -1.2932256 -1.2930257 -1.2928480 -1.2927751 -1.2923890 -1.2922440 -1.2922014 -1.2920282 -1.2911981 -1.2911642 -0.2928966 -0.1812715 0.1007701 0.1647163 0.1682428 0.2211471 0.2340898 0.2560742 0.3000848 0.3233655 0.3401782 0.3477783 0.3636812 0.3728514 0.4598584 0.4648385 0.5393923 0.5823955 0.7332480 0.8054276 0.8149916 0.8470477 0.9216187 0.9447793 0.9674326 1.0380346 1.0509656 1.1087972 1.1625431 1.1816071 1.1956423 1.3097340 1.3334014 1.3692925 1.3995088 1.5183675 1.5480289 1.5644929 1.6257675 1.6899767 1.7474384 1.8455211 1.8716102 1.8842005 1.9313427 1.9545311 1.9863562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 930.693 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.24000 0.20000 316 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991829 -5.0991592 -3.4996917 -3.4978093 -3.4955375 -3.4936920 -3.4918504 -3.4909475 -2.6569989 -2.6569172 -2.6568573 -2.6567650 -2.6543763 -2.6541840 -1.2932262 -1.2930442 -1.2928511 -1.2927664 -1.2923709 -1.2922560 -1.2922031 -1.2920328 -1.2911960 -1.2911666 -0.2890437 -0.1886776 0.1013892 0.1602683 0.1780622 0.2224859 0.2351053 0.2558958 0.2999650 0.3230007 0.3457837 0.3487218 0.3648924 0.3728106 0.4441797 0.4664459 0.5361290 0.5925063 0.7221381 0.8114081 0.8219077 0.8462884 0.9131137 0.9283006 0.9673424 1.0317385 1.0696878 1.1066367 1.1619374 1.1827979 1.2067049 1.3017144 1.3109958 1.3915507 1.4153961 1.5323121 1.5681084 1.5791338 1.6115576 1.6623121 1.7397756 1.8381241 1.8599418 1.8842548 1.9137745 1.9520552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.26667 317 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991829 -5.0991592 -3.4996914 -3.4978093 -3.4955373 -3.4936921 -3.4918502 -3.4909481 -2.6569984 -2.6569172 -2.6568573 -2.6567653 -2.6543744 -2.6541861 -1.2932078 -1.2930611 -1.2928496 -1.2927707 -1.2923436 -1.2922440 -1.2921907 -1.2920525 -1.2912083 -1.2911741 -0.2839439 -0.1976992 0.1029865 0.1547117 0.1891001 0.2233981 0.2367782 0.2557285 0.2985597 0.3245020 0.3494665 0.3514441 0.3669505 0.3727485 0.4328247 0.4686046 0.5233235 0.6034619 0.7112388 0.8154537 0.8340138 0.8558565 0.8913515 0.9222677 0.9719262 1.0118295 1.0604158 1.1329819 1.1634077 1.1714722 1.2266592 1.2765622 1.3217596 1.4126921 1.4393349 1.5373114 1.5656975 1.5679908 1.6271320 1.6478454 1.7564366 1.8003987 1.8293984 1.8775104 1.9171376 1.9444674 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.511 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.24000 0.33333 318 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991829 -5.0991592 -3.4996918 -3.4978092 -3.4955377 -3.4936925 -3.4918510 -3.4909483 -2.6569983 -2.6569173 -2.6568575 -2.6567659 -2.6543727 -2.6541882 -1.2932003 -1.2930745 -1.2928510 -1.2927897 -1.2923466 -1.2922548 -1.2921936 -1.2920969 -1.2912132 -1.2911817 -0.2780305 -0.2072193 0.1054271 0.1489904 0.1993127 0.2238142 0.2387752 0.2555935 0.2963343 0.3268692 0.3511327 0.3549901 0.3690461 0.3726797 0.4281228 0.4707519 0.5087119 0.6020168 0.7150428 0.8190603 0.8450373 0.8585977 0.8732077 0.9305821 0.9776823 0.9858058 1.0451242 1.1308260 1.1636387 1.1849279 1.2377450 1.2717375 1.3447553 1.4186127 1.4636884 1.5163154 1.5599544 1.5756614 1.6313854 1.6627486 1.7397737 1.7627998 1.8203208 1.8791111 1.9190653 1.9449405 1.9983985 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.40000 319 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991830 -5.0991592 -3.4996921 -3.4978093 -3.4955377 -3.4936925 -3.4918512 -3.4909487 -2.6569979 -2.6569173 -2.6568578 -2.6567663 -2.6543712 -2.6541898 -1.2931780 -1.2930829 -1.2928706 -1.2927904 -1.2923380 -1.2922588 -1.2921796 -1.2921144 -1.2912100 -1.2911738 -0.2721863 -0.2157913 0.1081487 0.1439713 0.2071419 0.2239493 0.2405240 0.2555037 0.2941678 0.3290068 0.3526879 0.3573694 0.3691326 0.3726961 0.4313996 0.4708851 0.4964892 0.5909479 0.7337687 0.8223192 0.8308000 0.8561455 0.8785552 0.9484745 0.9595099 0.9891743 1.0328285 1.0916365 1.1729153 1.2194562 1.2296562 1.2897681 1.3598348 1.4162810 1.4689225 1.5104194 1.5652652 1.5962486 1.6216861 1.6613162 1.7064359 1.7523846 1.8030063 1.9049622 1.9242273 1.9478436 1.9961937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.912 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.46667 320 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991829 -5.0991592 -3.4996916 -3.4978089 -3.4955373 -3.4936920 -3.4918501 -3.4909481 -2.6569975 -2.6569172 -2.6568575 -2.6567663 -2.6543699 -2.6541902 -1.2931629 -1.2930825 -1.2928597 -1.2927876 -1.2922611 -1.2922505 -1.2921563 -1.2921116 -1.2911953 -1.2911546 -0.2681591 -0.2212795 0.1100977 0.1408486 0.2113951 0.2239882 0.2415357 0.2554627 0.2928407 0.3302337 0.3536869 0.3590261 0.3676903 0.3727290 0.4387981 0.4665033 0.4910263 0.5818333 0.7561175 0.8056552 0.8253843 0.8572734 0.8902311 0.9318343 0.9724729 1.0064449 1.0244272 1.0545650 1.1802108 1.2146452 1.2596755 1.2910726 1.3706798 1.4025646 1.4643289 1.5349613 1.5765587 1.5936346 1.6155675 1.6418230 1.6978623 1.7349540 1.8239379 1.8710144 1.9486652 1.9655036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 861.512 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.28000 0.00000 321 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995518 -3.4974351 -3.4959162 -3.4938367 -3.4917942 -3.4910013 -2.6570070 -2.6569066 -2.6568830 -2.6567726 -2.6543650 -2.6541908 -1.2931597 -1.2930022 -1.2928791 -1.2928061 -1.2924386 -1.2922905 -1.2921935 -1.2920294 -1.2911934 -1.2911603 -0.2838319 -0.1725948 0.1146236 0.1426270 0.1570793 0.2163315 0.2366677 0.2621176 0.2936109 0.3255734 0.3296777 0.3441843 0.3613397 0.3673095 0.4669568 0.4682606 0.4942843 0.5853291 0.7424640 0.7931861 0.8207919 0.8887803 0.9127206 0.9468925 1.0039869 1.0184799 1.0387213 1.1149597 1.1640032 1.1890350 1.2127406 1.2424257 1.3349470 1.4217558 1.4343545 1.4784222 1.5049186 1.5740430 1.6941622 1.7788730 1.7857552 1.8201951 1.8208240 1.8932604 1.9228578 1.9732198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 614.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.06667 322 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995514 -3.4974350 -3.4959161 -3.4938367 -3.4917938 -3.4910020 -2.6570069 -2.6569065 -2.6568830 -2.6567729 -2.6543644 -2.6541911 -1.2931644 -1.2929950 -1.2928698 -1.2928060 -1.2924164 -1.2922851 -1.2921854 -1.2920322 -1.2911715 -1.2911402 -0.2830549 -0.1740314 0.1112129 0.1483206 0.1558628 0.2169011 0.2365855 0.2620500 0.2940068 0.3226455 0.3331308 0.3442960 0.3616675 0.3673022 0.4560440 0.4693586 0.5060920 0.5828429 0.7396114 0.7993632 0.8216057 0.8697861 0.9214806 0.9375344 1.0148181 1.0204030 1.0425032 1.1143064 1.1649661 1.1891744 1.1907508 1.2690659 1.3329330 1.4019638 1.4333172 1.4830109 1.5337282 1.5758051 1.6857300 1.7333174 1.7764887 1.8377041 1.8631135 1.9010152 1.9213251 1.9696745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.13333 323 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995516 -3.4974350 -3.4959164 -3.4938369 -3.4917929 -3.4910024 -2.6570067 -2.6569065 -2.6568831 -2.6567731 -2.6543632 -2.6541921 -1.2931604 -1.2930100 -1.2928739 -1.2928067 -1.2924141 -1.2922817 -1.2921907 -1.2920407 -1.2911574 -1.2911476 -0.2807567 -0.1781776 0.1054921 0.1521466 0.1608754 0.2184211 0.2363528 0.2618728 0.2948780 0.3191921 0.3381581 0.3446265 0.3626952 0.3672756 0.4409739 0.4706061 0.5243852 0.5777560 0.7313937 0.8138959 0.8246941 0.8443685 0.9149381 0.9264665 1.0204887 1.0334124 1.0543226 1.1172927 1.1539076 1.1761769 1.1984661 1.2904464 1.3378354 1.3638831 1.4457760 1.5066960 1.5594927 1.5898971 1.6587371 1.6949046 1.7531974 1.8810568 1.8871658 1.9121645 1.9339455 1.9532181 1.9639687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 574.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.20000 324 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995515 -3.4974349 -3.4959163 -3.4938368 -3.4917927 -3.4910032 -2.6570065 -2.6569065 -2.6568831 -2.6567735 -2.6543618 -2.6541937 -1.2931406 -1.2930161 -1.2928802 -1.2928094 -1.2924009 -1.2922869 -1.2921895 -1.2920549 -1.2911688 -1.2911373 -0.2770445 -0.1845671 0.1011594 0.1469549 0.1752497 0.2204622 0.2360039 0.2616505 0.2953676 0.3171008 0.3428069 0.3451495 0.3644005 0.3672273 0.4292282 0.4725578 0.5341272 0.5787716 0.7175502 0.8230209 0.8237868 0.8426202 0.8916497 0.9231272 1.0160592 1.0260338 1.0829837 1.1241903 1.1557183 1.1680834 1.2059465 1.2867022 1.3189759 1.3839225 1.4644563 1.5324172 1.5630097 1.6004627 1.6285093 1.6767694 1.7559454 1.8750477 1.8832881 1.8955382 1.9367340 1.9508179 1.9592477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.26667 325 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995511 -3.4974350 -3.4959163 -3.4938368 -3.4917930 -3.4910035 -2.6570061 -2.6569066 -2.6568831 -2.6567738 -2.6543601 -2.6541955 -1.2931362 -1.2930230 -1.2928722 -1.2928038 -1.2923754 -1.2922855 -1.2921758 -1.2920607 -1.2911762 -1.2911443 -0.2721363 -0.1924853 0.0990144 0.1407263 0.1895788 0.2225682 0.2355457 0.2614411 0.2946111 0.3169221 0.3456759 0.3463842 0.3660553 0.3671254 0.4237379 0.4750535 0.5284700 0.5903016 0.7018030 0.8178429 0.8283219 0.8503342 0.8786082 0.9221125 0.9867078 1.0309697 1.0939722 1.1470555 1.1620942 1.1670840 1.2045683 1.2603273 1.3298840 1.4181072 1.4802176 1.5302989 1.5682199 1.5972358 1.6222651 1.6716937 1.7810696 1.8261401 1.8403125 1.8807850 1.9412929 1.9510073 1.9693824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.783 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.33333 326 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995512 -3.4974350 -3.4959165 -3.4938370 -3.4917933 -3.4910037 -2.6570058 -2.6569068 -2.6568833 -2.6567742 -2.6543586 -2.6541973 -1.2931299 -1.2930283 -1.2928869 -1.2928212 -1.2923486 -1.2922853 -1.2921935 -1.2920925 -1.2911834 -1.2911514 -0.2664506 -0.2009869 0.0989141 0.1342568 0.2023511 0.2244102 0.2348913 0.2612776 0.2927082 0.3182448 0.3463933 0.3482565 0.3661347 0.3671007 0.4266265 0.4772914 0.5165712 0.5976303 0.6956375 0.8197051 0.8233675 0.8411332 0.8820223 0.9363141 0.9538180 1.0373287 1.0923378 1.1448962 1.1533535 1.1919468 1.2094806 1.2497838 1.3551729 1.4327819 1.4756596 1.5373961 1.5611462 1.6077618 1.6459012 1.6650813 1.7570219 1.7957455 1.8087910 1.8865388 1.9365361 1.9591806 1.9657584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.40000 327 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995512 -3.4974350 -3.4959164 -3.4938366 -3.4917934 -3.4910039 -2.6570055 -2.6569068 -2.6568829 -2.6567744 -2.6543572 -2.6541985 -1.2931249 -1.2930191 -1.2928822 -1.2928279 -1.2923273 -1.2922922 -1.2921666 -1.2921168 -1.2911746 -1.2911359 -0.2608319 -0.2087637 0.1002160 0.1284743 0.2123055 0.2258894 0.2338327 0.2611771 0.2905926 0.3199901 0.3470161 0.3488316 0.3648224 0.3671361 0.4370523 0.4764694 0.5058217 0.5930899 0.7067344 0.7980835 0.8258874 0.8486321 0.8786269 0.9234724 0.9655374 1.0441304 1.0879577 1.1076639 1.1549270 1.1970809 1.2327524 1.2717693 1.3669700 1.4111643 1.4804161 1.5588407 1.5756606 1.6173390 1.6547722 1.6602384 1.7203832 1.7532452 1.7987538 1.9175478 1.9357083 1.9361174 1.9792261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.871 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.46667 328 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991810 -5.0991603 -3.4995517 -3.4974351 -3.4959164 -3.4938366 -3.4917933 -3.4910042 -2.6570054 -2.6569069 -2.6568829 -2.6567747 -2.6543564 -2.6541993 -1.2931278 -1.2930271 -1.2928838 -1.2928297 -1.2923241 -1.2922944 -1.2921640 -1.2921258 -1.2911783 -1.2911345 -0.2569548 -0.2138073 0.1016689 0.1247553 0.2180248 0.2271202 0.2324375 0.2611334 0.2892279 0.3211702 0.3475257 0.3486151 0.3637675 0.3671268 0.4509367 0.4684747 0.5012540 0.5860913 0.7256371 0.7743332 0.8302712 0.8607302 0.8732444 0.9013039 0.9943917 1.0518191 1.0714476 1.0842882 1.1594869 1.1854365 1.2646412 1.2941835 1.3607199 1.3822415 1.4988028 1.5779976 1.5986809 1.6208819 1.6354738 1.6501511 1.7116296 1.7230676 1.8155044 1.8705220 1.9332355 1.9762978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.32000 0.00000 329 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991615 -3.4993654 -3.4970488 -3.4963074 -3.4940258 -3.4917297 -3.4910629 -2.6570129 -2.6569084 -2.6568946 -2.6567821 -2.6543486 -2.6542018 -1.2931000 -1.2929512 -1.2928952 -1.2928361 -1.2924350 -1.2923140 -1.2921556 -1.2920251 -1.2911389 -1.2910858 -0.2702210 -0.1719929 0.1251982 0.1297501 0.1438929 0.2182294 0.2402109 0.2685920 0.2873517 0.3194328 0.3314666 0.3412451 0.3601726 0.3613267 0.4479811 0.4613942 0.4857366 0.5827209 0.7556508 0.7849318 0.8306466 0.9097417 0.9133479 0.9185223 0.9877230 1.0265779 1.0731420 1.1138108 1.1806244 1.1891232 1.1986342 1.2475134 1.3125870 1.4137905 1.4768487 1.5033159 1.5117766 1.6188066 1.7296233 1.7658980 1.7723741 1.8250789 1.8389003 1.8390902 1.9593578 1.9701356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.32000 0.06667 330 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991615 -3.4993660 -3.4970492 -3.4963077 -3.4940261 -3.4917300 -3.4910642 -2.6570130 -2.6569086 -2.6568947 -2.6567825 -2.6543484 -2.6542027 -1.2931233 -1.2929551 -1.2928947 -1.2928450 -1.2924500 -1.2923236 -1.2921668 -1.2920456 -1.2911522 -1.2911111 -0.2694836 -0.1731202 0.1139571 0.1410263 0.1444316 0.2187707 0.2400922 0.2685099 0.2877620 0.3178431 0.3330593 0.3413679 0.3605375 0.3613610 0.4378503 0.4691624 0.4915253 0.5807308 0.7466105 0.7967484 0.8314142 0.8827938 0.9091533 0.9264418 0.9986165 1.0353918 1.0725607 1.1125186 1.1585377 1.1873454 1.2225747 1.2548738 1.3104524 1.4048547 1.4675353 1.4951016 1.5510923 1.6162474 1.6992308 1.7523642 1.7930011 1.8099144 1.8431781 1.8765658 1.9551869 1.9741993 1.9957145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 636.725 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.32000 0.13333 331 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991615 -3.4993651 -3.4970489 -3.4963076 -3.4940259 -3.4917283 -3.4910645 -2.6570127 -2.6569086 -2.6568948 -2.6567826 -2.6543471 -2.6542034 -1.2931098 -1.2929653 -1.2928892 -1.2928384 -1.2924299 -1.2923081 -1.2921643 -1.2920398 -1.2911308 -1.2911141 -0.2673038 -0.1764059 0.1032597 0.1381653 0.1597420 0.2202405 0.2397405 0.2683090 0.2887817 0.3147584 0.3360705 0.3417574 0.3610745 0.3618943 0.4259615 0.4747417 0.5079063 0.5755899 0.7319316 0.8160653 0.8343067 0.8520357 0.8900748 0.9284343 1.0075742 1.0553772 1.0756332 1.1169558 1.1355178 1.1956651 1.2271268 1.2722649 1.3200009 1.3708764 1.4818394 1.5046029 1.5830598 1.6092693 1.6687434 1.7286131 1.7773802 1.8320182 1.8682698 1.9065105 1.9477475 1.9566498 1.9818444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.32000 0.20000 332 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991615 -3.4993656 -3.4970495 -3.4963081 -3.4940259 -3.4917289 -3.4910653 -2.6570125 -2.6569088 -2.6568950 -2.6567831 -2.6543460 -2.6542048 -1.2930950 -1.2929791 -1.2929191 -1.2928538 -1.2924174 -1.2923232 -1.2921933 -1.2920546 -1.2911395 -1.2911130 -0.2637885 -0.1815632 0.0954420 0.1323704 0.1762330 0.2222461 0.2391330 0.2680503 0.2897675 0.3119845 0.3385596 0.3423009 0.3611216 0.3628916 0.4193686 0.4782230 0.5257065 0.5708356 0.7157001 0.8182670 0.8355248 0.8396916 0.8785227 0.9252619 0.9890307 1.0784244 1.0848528 1.1299811 1.1384956 1.1942951 1.2207285 1.2735921 1.3319314 1.3648916 1.5007006 1.5236396 1.5727000 1.6033542 1.6642125 1.7176923 1.7791675 1.8378629 1.8574072 1.9077370 1.9325603 1.9465732 1.9780565 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.32000 0.26667 333 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991790 -5.0991615 -3.4993651 -3.4970497 -3.4963085 -3.4940259 -3.4917295 -3.4910657 -2.6570121 -2.6569089 -2.6568952 -2.6567834 -2.6543447 -2.6542065 -1.2930897 -1.2929859 -1.2929080 -1.2928562 -1.2923770 -1.2923355 -1.2921910 -1.2920805 -1.2911595 -1.2911269 -0.2591503 -0.1881007 0.0906160 0.1254299 0.1917977 0.2243854 0.2382176 0.2678127 0.2898781 0.3105567 0.3400350 0.3425427 0.3610726 0.3628235 0.4205939 0.4815664 0.5322370 0.5755569 0.6978295 0.8064989 0.8216557 0.8412542 0.8904842 0.9252377 0.9571274 1.0870831 1.0987790 1.1449782 1.1678988 1.1867568 1.2066548 1.2511145 1.3419631 1.4051275 1.4808830 1.5583762 1.5702588 1.5897805 1.6644769 1.7184268 1.7993997 1.8121188 1.8446009 1.8592586 1.9237775 1.9429997 1.9870642 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.32000 0.33333 334 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991790 -5.0991615 -3.4993649 -3.4970497 -3.4963085 -3.4940262 -3.4917296 -3.4910659 -2.6570119 -2.6569089 -2.6568953 -2.6567837 -2.6543434 -2.6542078 -1.2930861 -1.2929915 -1.2929096 -1.2928549 -1.2923638 -1.2923328 -1.2921906 -1.2920989 -1.2911513 -1.2911312 -0.2537903 -0.1952867 0.0885578 0.1182290 0.2054425 0.2263031 0.2368590 0.2676328 0.2887568 0.3107559 0.3408094 0.3418993 0.3609101 0.3617461 0.4297333 0.4844149 0.5255719 0.5878516 0.6840884 0.7935034 0.8071059 0.8462062 0.8940162 0.9227328 0.9465011 1.0896769 1.1106201 1.1566216 1.1706222 1.1879821 1.2015244 1.2408380 1.3659973 1.4276274 1.4604547 1.5535847 1.5934347 1.6121060 1.6655280 1.7132671 1.7638203 1.7830920 1.8370888 1.8720533 1.9108277 1.9231896 1.9712540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.32000 0.40000 335 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991790 -5.0991615 -3.4993650 -3.4970493 -3.4963085 -3.4940265 -3.4917291 -3.4910657 -2.6570117 -2.6569090 -2.6568953 -2.6567842 -2.6543421 -2.6542087 -1.2930896 -1.2929984 -1.2928989 -1.2928598 -1.2923442 -1.2923219 -1.2921576 -1.2921112 -1.2911491 -1.2911085 -0.2485027 -0.2020057 0.0886738 0.1117619 0.2164481 0.2277073 0.2348088 0.2675297 0.2870599 0.3118765 0.3402863 0.3414200 0.3602831 0.3611869 0.4443488 0.4841579 0.5166000 0.5924982 0.6849894 0.7678360 0.8112215 0.8520633 0.8865796 0.8949538 0.9794476 1.0903035 1.1202682 1.1304359 1.1691349 1.1721777 1.2242729 1.2693881 1.3733030 1.3958563 1.4920587 1.5587978 1.6116986 1.6377423 1.6610467 1.7026246 1.7288251 1.7573863 1.8186107 1.8779190 1.9033272 1.9227180 1.9579352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 824.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.069 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.32000 0.46667 336 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991790 -5.0991615 -3.4993654 -3.4970494 -3.4963086 -3.4940265 -3.4917295 -3.4910660 -2.6570117 -2.6569089 -2.6568954 -2.6567844 -2.6543416 -2.6542092 -1.2930912 -1.2930041 -1.2929070 -1.2928598 -1.2923415 -1.2923282 -1.2921673 -1.2921225 -1.2911516 -1.2911108 -0.2448536 -0.2064395 0.0897034 0.1075085 0.2242719 0.2281498 0.2320273 0.2674884 0.2858444 0.3128280 0.3390923 0.3415945 0.3597988 0.3610934 0.4610557 0.4761832 0.5121180 0.5898175 0.6984934 0.7446997 0.8187515 0.8573160 0.8714440 0.8840518 1.0106942 1.0806760 1.1062852 1.1357947 1.1567030 1.1636789 1.2517284 1.2966786 1.3594796 1.3694577 1.5265868 1.5874939 1.6073666 1.6238802 1.6555024 1.6917518 1.7263399 1.7588551 1.8073982 1.8507285 1.8916886 1.9094383 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.024 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.00000 337 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991768 -5.0991630 -3.4991372 -3.4967053 -3.4966578 -3.4942569 -3.4916607 -3.4911325 -2.6570165 -2.6569333 -2.6568824 -2.6567929 -2.6543317 -2.6542153 -1.2930691 -1.2929506 -1.2929089 -1.2928865 -1.2924530 -1.2923506 -1.2921317 -1.2920678 -1.2911294 -1.2910950 -0.2555645 -0.1736761 0.1098930 0.1300391 0.1466765 0.2211891 0.2441248 0.2754104 0.2804788 0.3131837 0.3330498 0.3390004 0.3553398 0.3584618 0.4326978 0.4423298 0.4930032 0.5769072 0.7725024 0.7801569 0.8398667 0.8934525 0.9134182 0.9328631 0.9634242 1.0197663 1.1062594 1.1077726 1.1805754 1.1895701 1.1987377 1.2908984 1.2932733 1.3915543 1.5079134 1.5268885 1.5585562 1.6516687 1.7133003 1.7485803 1.7649800 1.7906109 1.8476025 1.8600110 1.9282365 1.9956267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.36000 0.06667 338 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991767 -5.0991630 -3.4991368 -3.4967057 -3.4966575 -3.4942567 -3.4916592 -3.4911316 -2.6570165 -2.6569333 -2.6568823 -2.6567930 -2.6543312 -2.6542153 -1.2930707 -1.2929569 -1.2929076 -1.2928759 -1.2924467 -1.2923469 -1.2921407 -1.2920522 -1.2911240 -1.2910837 -0.2548818 -0.1744639 0.1047318 0.1284963 0.1533060 0.2217767 0.2440244 0.2752989 0.2809216 0.3122766 0.3333361 0.3392720 0.3553018 0.3587993 0.4236411 0.4540892 0.4950599 0.5757067 0.7538993 0.8001454 0.8395669 0.8837784 0.8977279 0.9323326 0.9734215 1.0327955 1.0865101 1.1223790 1.1598475 1.1977343 1.2243900 1.2883947 1.2932824 1.3931393 1.4737910 1.5529269 1.5748065 1.6344614 1.7040239 1.7527441 1.7796808 1.7908884 1.8270150 1.8762206 1.9424714 1.9687771 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.048 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.13333 339 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991768 -5.0991630 -3.4991364 -3.4967058 -3.4966578 -3.4942568 -3.4916597 -3.4911320 -2.6570161 -2.6569336 -2.6568824 -2.6567933 -2.6543304 -2.6542162 -1.2930693 -1.2929480 -1.2929253 -1.2928892 -1.2924504 -1.2923543 -1.2921597 -1.2920579 -1.2911186 -1.2911011 -0.2528677 -0.1767910 0.0952336 0.1240694 0.1671382 0.2233454 0.2437097 0.2750403 0.2820377 0.3100541 0.3338701 0.3397536 0.3552306 0.3593360 0.4160625 0.4687512 0.5025163 0.5722565 0.7341759 0.8198266 0.8349052 0.8622123 0.8798909 0.9300121 0.9807164 1.0488458 1.0832016 1.1298662 1.1525110 1.1982971 1.2593236 1.2873021 1.2983325 1.3787375 1.4634653 1.5521760 1.6013168 1.6172119 1.7031424 1.7499397 1.7608095 1.8170341 1.8288266 1.8818729 1.9274723 1.9730649 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.048 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.36000 0.20000 340 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991768 -5.0991629 -3.4991368 -3.4967056 -3.4966581 -3.4942563 -3.4916594 -3.4911328 -2.6570158 -2.6569336 -2.6568825 -2.6567936 -2.6543294 -2.6542173 -1.2930694 -1.2929598 -1.2929171 -1.2928890 -1.2924210 -1.2923437 -1.2921723 -1.2920651 -1.2911238 -1.2910948 -0.2496286 -0.1805299 0.0865777 0.1175240 0.1825287 0.2254830 0.2431557 0.2747615 0.2833455 0.3075106 0.3343383 0.3397186 0.3551551 0.3590886 0.4155117 0.4791733 0.5168698 0.5674441 0.7156528 0.8157461 0.8206005 0.8494698 0.8878707 0.9267966 0.9615327 1.0668781 1.0911961 1.1513591 1.1548706 1.1919348 1.2736395 1.2764360 1.3326381 1.3550376 1.4796065 1.5293268 1.6028607 1.6224684 1.7139789 1.7380679 1.7708363 1.8110558 1.8247258 1.8848510 1.9221089 1.9436475 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) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 605.388 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.360 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.36000 0.26667 341 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991768 -5.0991630 -3.4991363 -3.4967068 -3.4966581 -3.4942571 -3.4916609 -3.4911328 -2.6570157 -2.6569338 -2.6568829 -2.6567940 -2.6543286 -2.6542184 -1.2930712 -1.2929675 -1.2929179 -1.2929002 -1.2924072 -1.2923593 -1.2921808 -1.2921214 -1.2911340 -1.2911076 -0.2453727 -0.1854163 0.0803109 0.1098349 0.1972112 0.2277538 0.2422977 0.2745092 0.2841986 0.3055566 0.3346239 0.3385958 0.3550743 0.3579049 0.4227040 0.4858492 0.5319245 0.5653786 0.6969145 0.7916238 0.8041649 0.8517107 0.9046907 0.9257664 0.9348293 1.0845951 1.1029622 1.1542074 1.1811218 1.1916687 1.2555717 1.2632508 1.3544116 1.3837563 1.4600393 1.5449548 1.5873408 1.6311362 1.7184021 1.7372854 1.7767655 1.8020761 1.8176008 1.8677624 1.8879476 1.9727591 1.9837945 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.36000 0.33333 342 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991768 -5.0991629 -3.4991362 -3.4967065 -3.4966583 -3.4942567 -3.4916606 -3.4911329 -2.6570154 -2.6569338 -2.6568829 -2.6567943 -2.6543273 -2.6542197 -1.2930400 -1.2929711 -1.2929214 -1.2928808 -1.2923899 -1.2923527 -1.2921662 -1.2921093 -1.2911233 -1.2910975 -0.2404787 -0.1909663 0.0768014 0.1019951 0.2099803 0.2297973 0.2410354 0.2743287 0.2840802 0.3048401 0.3344664 0.3367034 0.3550207 0.3567344 0.4360472 0.4904722 0.5342252 0.5750925 0.6794925 0.7661115 0.7942943 0.8555783 0.8943948 0.9054433 0.9603822 1.0881175 1.1273335 1.1483279 1.1869130 1.2000172 1.2438771 1.2544513 1.3706687 1.4124478 1.4447040 1.5612625 1.5853343 1.6476438 1.7106275 1.7338218 1.7535483 1.7840274 1.8189773 1.8524391 1.8996286 1.9283923 1.9794629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.36000 0.40000 343 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991768 -5.0991629 -3.4991361 -3.4967063 -3.4966587 -3.4942568 -3.4916601 -3.4911331 -2.6570152 -2.6569338 -2.6568830 -2.6567946 -2.6543264 -2.6542203 -1.2930468 -1.2929773 -1.2929237 -1.2928791 -1.2923709 -1.2923544 -1.2921623 -1.2921107 -1.2911177 -1.2910853 -0.2356743 -0.1963188 0.0758059 0.0950552 0.2200555 0.2313245 0.2392393 0.2742316 0.2831658 0.3052016 0.3329046 0.3358512 0.3550178 0.3560450 0.4528609 0.4919686 0.5280061 0.5875699 0.6709993 0.7399213 0.7944115 0.8522790 0.8759384 0.8973240 0.9959206 1.0925469 1.1223764 1.1480504 1.1818362 1.2027138 1.2359112 1.2812323 1.3579053 1.4022507 1.4895779 1.5539542 1.6121602 1.6602171 1.6772797 1.7294580 1.7494261 1.7676782 1.8144073 1.8361677 1.8785671 1.9217467 1.9737642 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.183 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.36000 0.46667 344 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991768 -5.0991630 -3.4991358 -3.4967062 -3.4966580 -3.4942572 -3.4916602 -3.4911332 -2.6570151 -2.6569337 -2.6568830 -2.6567949 -2.6543262 -2.6542208 -1.2930452 -1.2929765 -1.2929133 -1.2928804 -1.2923741 -1.2923524 -1.2921531 -1.2921344 -1.2911242 -1.2910975 -0.2323676 -0.1999383 0.0762983 0.0904957 0.2265575 0.2320675 0.2371723 0.2742044 0.2823221 0.3057791 0.3313670 0.3357665 0.3550609 0.3557335 0.4691949 0.4872684 0.5234402 0.5916946 0.6765228 0.7176743 0.7999650 0.8380086 0.8766288 0.8901841 1.0273815 1.0955820 1.1066018 1.1288692 1.1940597 1.2079735 1.2405664 1.2901102 1.3551740 1.3826106 1.5357123 1.5735012 1.5960993 1.6318712 1.6815147 1.7380564 1.7510532 1.7642466 1.8103042 1.8340629 1.8371492 1.8970404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.40000 0.00000 345 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991646 -3.4988677 -3.4971034 -3.4962667 -3.4945240 -3.4915871 -3.4912041 -2.6570160 -2.6569563 -2.6568692 -2.6568041 -2.6543140 -2.6542296 -1.2930060 -1.2929420 -1.2929187 -1.2929048 -1.2924317 -1.2923889 -1.2921302 -1.2920557 -1.2911088 -1.2910796 -0.2402816 -0.1783019 0.0989936 0.1174202 0.1638365 0.2223808 0.2483417 0.2734468 0.2822010 0.3072055 0.3343618 0.3376596 0.3500155 0.3555401 0.4210627 0.4255546 0.5037580 0.5678597 0.7805181 0.7916377 0.8436378 0.8780647 0.9075362 0.9392294 0.9577843 1.0185004 1.0946589 1.0989754 1.1698372 1.2116817 1.2263183 1.2852876 1.3250892 1.3892184 1.5307380 1.5468742 1.6163077 1.6377052 1.6962293 1.6981891 1.7621189 1.7754014 1.8687554 1.8978805 1.9264427 1.9764818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.40000 0.06667 346 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991645 -3.4988684 -3.4971032 -3.4962668 -3.4945246 -3.4915863 -3.4912034 -2.6570162 -2.6569562 -2.6568693 -2.6568046 -2.6543137 -2.6542296 -1.2930243 -1.2929476 -1.2929209 -1.2928973 -1.2924401 -1.2923792 -1.2921263 -1.2920815 -1.2911071 -1.2910688 -0.2396765 -0.1787461 0.0954358 0.1156081 0.1683729 0.2231245 0.2482856 0.2737976 0.2821488 0.3067024 0.3336252 0.3380261 0.3499812 0.3555242 0.4140679 0.4372913 0.5051090 0.5674162 0.7613724 0.8099116 0.8389755 0.8738646 0.9033911 0.9388610 0.9513174 1.0330525 1.0690620 1.1238862 1.1645941 1.2217148 1.2324190 1.2841780 1.3311657 1.3884788 1.4907511 1.5819394 1.5996604 1.6420606 1.6818352 1.7317925 1.7513209 1.7896455 1.8409624 1.9034055 1.9421728 1.9511048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.871 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.40000 0.13333 347 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991645 -3.4988683 -3.4971034 -3.4962667 -3.4945245 -3.4915867 -3.4912037 -2.6570161 -2.6569564 -2.6568693 -2.6568047 -2.6543131 -2.6542301 -1.2930235 -1.2929532 -1.2929204 -1.2928927 -1.2924453 -1.2923791 -1.2921375 -1.2920695 -1.2910960 -1.2910737 -0.2378953 -0.1800838 0.0874022 0.1105743 0.1792313 0.2250976 0.2481073 0.2747656 0.2820120 0.3053324 0.3323349 0.3380744 0.3499055 0.3550694 0.4117917 0.4536030 0.5095128 0.5660175 0.7391015 0.8161168 0.8321628 0.8697138 0.8919338 0.9287386 0.9560833 1.0306581 1.0773843 1.1385373 1.1646583 1.2211516 1.2678220 1.2881828 1.3372730 1.3818077 1.4615825 1.5475981 1.6189308 1.6577692 1.6887312 1.7319009 1.7602783 1.8059206 1.8288286 1.8922997 1.9017654 1.9875090 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) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.266 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.40000 0.20000 348 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991646 -3.4988687 -3.4971037 -3.4962673 -3.4945250 -3.4915866 -3.4912046 -2.6570161 -2.6569565 -2.6568697 -2.6568051 -2.6543123 -2.6542311 -1.2930274 -1.2929643 -1.2929433 -1.2929078 -1.2924484 -1.2923700 -1.2921654 -1.2920791 -1.2911021 -1.2910831 -0.2350460 -0.1823098 0.0787158 0.1033051 0.1923000 0.2277194 0.2477693 0.2760751 0.2818119 0.3035040 0.3312156 0.3369059 0.3498183 0.3539133 0.4169263 0.4700146 0.5180303 0.5636080 0.7182743 0.7941491 0.8246553 0.8618755 0.9028229 0.9259575 0.9383502 1.0427248 1.0842147 1.1517519 1.1728927 1.2267400 1.2887222 1.3156604 1.3333680 1.3643100 1.4624136 1.5085833 1.6235358 1.6652523 1.6929644 1.7387420 1.7697326 1.7974126 1.8422941 1.8730219 1.9022566 1.9671950 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 614.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.513 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.40000 0.26667 349 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991646 -3.4988685 -3.4971040 -3.4962671 -3.4945253 -3.4915876 -3.4912043 -2.6570159 -2.6569566 -2.6568699 -2.6568054 -2.6543116 -2.6542318 -1.2930268 -1.2929654 -1.2929460 -1.2929134 -1.2924372 -1.2923708 -1.2921627 -1.2921063 -1.2911044 -1.2910907 -0.2313314 -0.1853556 0.0715005 0.0949789 0.2050485 0.2304191 0.2472259 0.2773021 0.2815824 0.3017738 0.3303218 0.3345002 0.3497532 0.3527418 0.4285297 0.4834777 0.5310891 0.5610083 0.6982714 0.7678794 0.8041490 0.8619969 0.8992450 0.9174576 0.9449641 1.0701793 1.0838060 1.1406256 1.2067775 1.2382621 1.2693909 1.3239134 1.3621228 1.3635520 1.4432198 1.5200916 1.6036726 1.6653076 1.6902616 1.7462293 1.7699516 1.7931015 1.8443225 1.8641152 1.9077296 1.9587382 1.9870919 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.40000 0.33333 350 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991646 -3.4988682 -3.4971041 -3.4962674 -3.4945250 -3.4915875 -3.4912044 -2.6570157 -2.6569563 -2.6568700 -2.6568058 -2.6543108 -2.6542326 -1.2930316 -1.2929632 -1.2929364 -1.2929150 -1.2924145 -1.2923709 -1.2921694 -1.2921133 -1.2911059 -1.2910839 -0.2271033 -0.1889927 0.0666803 0.0867273 0.2160733 0.2327772 0.2464101 0.2780319 0.2813188 0.3006862 0.3292434 0.3318740 0.3497206 0.3520419 0.4445891 0.4926356 0.5412660 0.5645616 0.6791345 0.7410528 0.7887641 0.8549048 0.8810785 0.9113110 0.9785420 1.0779252 1.1080479 1.1259315 1.2164068 1.2451687 1.2637233 1.3128434 1.3607453 1.3989867 1.4399538 1.5573499 1.5759564 1.6652652 1.6775218 1.7402392 1.7592528 1.7867108 1.8332616 1.8669750 1.9113288 1.9292198 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 775.050 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.40000 351 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991645 -3.4988678 -3.4971041 -3.4962672 -3.4945249 -3.4915871 -3.4912047 -2.6570154 -2.6569564 -2.6568701 -2.6568061 -2.6543102 -2.6542332 -1.2930277 -1.2929591 -1.2929359 -1.2929119 -1.2923903 -1.2923745 -1.2921531 -1.2921243 -1.2911085 -1.2910702 -0.2229979 -0.1926711 0.0644403 0.0796436 0.2244849 0.2345159 0.2453237 0.2781645 0.2810318 0.3004163 0.3272764 0.3306351 0.3497124 0.3517333 0.4624182 0.4973839 0.5393733 0.5793365 0.6647317 0.7150732 0.7830278 0.8328167 0.8821094 0.9047611 1.0146414 1.0813816 1.1086479 1.1387420 1.1870017 1.2530273 1.2791806 1.3082164 1.3443479 1.4129512 1.4780396 1.5602481 1.5864895 1.6553358 1.6759932 1.7077588 1.7481027 1.7999177 1.8176045 1.8448985 1.8835999 1.9582364 1.9969049 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.40000 0.46667 352 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991646 -3.4988673 -3.4971037 -3.4962677 -3.4945256 -3.4915873 -3.4912047 -2.6570155 -2.6569564 -2.6568701 -2.6568062 -2.6543101 -2.6542336 -1.2930137 -1.2929631 -1.2929369 -1.2929162 -1.2923964 -1.2923780 -1.2921574 -1.2921373 -1.2911068 -1.2910838 -0.2201965 -0.1952522 0.0641444 0.0751079 0.2293554 0.2354376 0.2443019 0.2780141 0.2808414 0.3005536 0.3257241 0.3303026 0.3497122 0.3516262 0.4773324 0.4968789 0.5354903 0.5901893 0.6614982 0.6941723 0.7846002 0.8154970 0.8875771 0.8982199 1.0437628 1.0907909 1.0981540 1.1268967 1.1933380 1.2518472 1.2744169 1.2969323 1.3667030 1.3993879 1.5189747 1.5584747 1.5908132 1.6385376 1.6851066 1.6972550 1.7361869 1.7845824 1.8156211 1.8483888 1.8614861 1.9397676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.477 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.00000 353 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985645 -3.4974941 -3.4958824 -3.4948250 -3.4915113 -3.4912792 -2.6570120 -2.6569761 -2.6568559 -2.6568163 -2.6542962 -2.6542451 -1.2929686 -1.2929402 -1.2929346 -1.2928917 -1.2924123 -1.2924067 -1.2921161 -1.2920728 -1.2910917 -1.2910698 -0.2249320 -0.1861575 0.0934649 0.1063531 0.1810970 0.2192946 0.2527381 0.2670572 0.2884251 0.3020608 0.3354260 0.3370373 0.3462247 0.3513267 0.4130636 0.4142765 0.5161077 0.5562425 0.7861551 0.8092930 0.8370571 0.8806038 0.8912567 0.9204701 0.9840275 1.0234263 1.0733066 1.0795790 1.1723776 1.2128105 1.2467290 1.3137623 1.3270645 1.4244663 1.5512232 1.5674215 1.5900373 1.6300080 1.6608052 1.7018021 1.7322005 1.8181956 1.8840342 1.9174256 1.9440157 1.9695563 1.9787539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.477 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.06667 354 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985644 -3.4974944 -3.4958824 -3.4948254 -3.4915102 -3.4912782 -2.6570122 -2.6569762 -2.6568559 -2.6568164 -2.6542959 -2.6542450 -1.2929695 -1.2929435 -1.2929336 -1.2929018 -1.2924238 -1.2924074 -1.2921180 -1.2920736 -1.2910768 -1.2910580 -0.2244357 -0.1862849 0.0905416 0.1043011 0.1844411 0.2204028 0.2527493 0.2673577 0.2883511 0.3017947 0.3341632 0.3371827 0.3461722 0.3509742 0.4095621 0.4239327 0.5171803 0.5563890 0.7709018 0.8130057 0.8372543 0.8796230 0.8958556 0.9251297 0.9610139 1.0264465 1.0606761 1.1109572 1.1681860 1.2148544 1.2560466 1.3160799 1.3348258 1.4201377 1.5141331 1.5691118 1.5863826 1.6382456 1.6746771 1.7159706 1.7385740 1.8169901 1.8576527 1.9175261 1.9374441 1.9728897 1.9857934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.13333 355 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985649 -3.4974942 -3.4958825 -3.4948261 -3.4915106 -3.4912787 -2.6570123 -2.6569761 -2.6568561 -2.6568167 -2.6542957 -2.6542451 -1.2929866 -1.2929489 -1.2929367 -1.2929053 -1.2924276 -1.2923943 -1.2921140 -1.2920797 -1.2910768 -1.2910535 -0.2229826 -0.1866946 0.0833309 0.0986874 0.1928549 0.2232951 0.2527666 0.2682028 0.2881408 0.3010452 0.3318900 0.3362835 0.3460713 0.3499926 0.4126371 0.4386067 0.5205038 0.5567397 0.7478411 0.7963626 0.8453557 0.8787387 0.9000073 0.9273951 0.9409867 1.0055408 1.0827196 1.1320235 1.1692266 1.2245150 1.2819084 1.3198686 1.3532746 1.4048609 1.4796262 1.5243890 1.5878332 1.6692972 1.6788232 1.7332586 1.7662420 1.8150887 1.8373297 1.8825086 1.9349603 1.9944484 1.9982298 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 599.567 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.20000 356 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985654 -3.4974947 -3.4958827 -3.4948267 -3.4915110 -3.4912795 -2.6570125 -2.6569764 -2.6568563 -2.6568173 -2.6542951 -2.6542461 -1.2929934 -1.2929608 -1.2929541 -1.2929191 -1.2924579 -1.2923885 -1.2921536 -1.2920934 -1.2910947 -1.2910718 -0.2206821 -0.1874557 0.0746603 0.0907978 0.2033878 0.2270412 0.2527522 0.2694253 0.2878319 0.2999511 0.3296002 0.3339311 0.3459760 0.3489436 0.4223280 0.4558838 0.5264529 0.5570674 0.7250200 0.7718695 0.8363662 0.8715568 0.9027496 0.9204956 0.9390506 1.0149773 1.0865455 1.1323789 1.1927661 1.2488669 1.3123101 1.3223258 1.3668069 1.3828476 1.4652424 1.4867216 1.5888939 1.6563575 1.6855124 1.7417100 1.7881371 1.8250044 1.8380601 1.8841921 1.9191751 1.9857491 1.9992692 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 682.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.26667 357 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985649 -3.4974946 -3.4958826 -3.4948270 -3.4915117 -3.4912792 -2.6570124 -2.6569762 -2.6568566 -2.6568175 -2.6542946 -2.6542463 -1.2929937 -1.2929602 -1.2929575 -1.2929236 -1.2924445 -1.2923767 -1.2921475 -1.2921133 -1.2910909 -1.2910788 -0.2177307 -0.1886366 0.0666570 0.0820594 0.2137889 0.2307689 0.2526587 0.2707359 0.2874822 0.2987811 0.3276122 0.3307188 0.3459106 0.3482931 0.4370811 0.4734017 0.5356205 0.5572590 0.7030537 0.7457251 0.8124031 0.8610553 0.8895752 0.9150206 0.9655550 1.0443995 1.0805857 1.1196468 1.2300112 1.2708513 1.3012070 1.3487765 1.3618205 1.3797975 1.4450424 1.4994537 1.5885743 1.6333541 1.6659134 1.7273271 1.8021441 1.8316423 1.8696653 1.8963539 1.9214271 1.9427571 1.9763489 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2219.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 614.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.797 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.33333 358 MATRIX SIZE 625 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985651 -3.4974947 -3.4958835 -3.4948272 -3.4915116 -3.4912803 -2.6570125 -2.6569763 -2.6568569 -2.6568180 -2.6542943 -2.6542469 -1.2930034 -1.2929702 -1.2929641 -1.2929434 -1.2924405 -1.2924024 -1.2921528 -1.2921289 -1.2911028 -1.2910715 -0.2144421 -0.1902327 0.0605573 0.0737317 0.2226940 0.2338980 0.2524384 0.2717976 0.2871439 0.2978360 0.3257596 0.3277746 0.3458753 0.3479967 0.4548675 0.4881941 0.5466507 0.5591848 0.6820777 0.7193190 0.7913637 0.8361501 0.8884084 0.9121735 1.0003785 1.0721911 1.0823301 1.1056080 1.2377871 1.2732057 1.3069574 1.3381496 1.3735517 1.3907275 1.4521548 1.5330095 1.5792226 1.6174068 1.6428743 1.7004784 1.7927557 1.8340882 1.8712563 1.8944590 1.9199196 1.9414437 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2015.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 608.313 Mflops Seclr4(Backtransform (CPU)) : 0.010 679.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.40000 359 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985646 -3.4974952 -3.4958829 -3.4948266 -3.4915117 -3.4912795 -2.6570122 -2.6569762 -2.6568570 -2.6568181 -2.6542941 -2.6542472 -1.2930005 -1.2929649 -1.2929465 -1.2929376 -1.2924226 -1.2924025 -1.2921526 -1.2921235 -1.2910918 -1.2910788 -0.2113260 -0.1920274 0.0569241 0.0669105 0.2292653 0.2361159 0.2521176 0.2723939 0.2868846 0.2973154 0.3236929 0.3262093 0.3458591 0.3478973 0.4727875 0.4978249 0.5498193 0.5712900 0.6641280 0.6941836 0.7792934 0.8120091 0.8926361 0.9087114 1.0348499 1.0751112 1.0896561 1.1188099 1.2008521 1.2667972 1.3168546 1.3503870 1.3674755 1.4152821 1.4759617 1.5473924 1.5754104 1.6173865 1.6325181 1.6834514 1.7451811 1.8124576 1.8624650 1.8945873 1.9153124 1.9880478 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) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2015.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 608.313 Mflops Seclr4(Backtransform (CPU)) : 0.010 679.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.46667 360 MATRIX SIZE 623 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991663 -3.4985646 -3.4974948 -3.4958830 -3.4948270 -3.4915112 -3.4912793 -2.6570120 -2.6569761 -2.6568572 -2.6568183 -2.6542938 -2.6542474 -1.2930036 -1.2929664 -1.2929414 -1.2929375 -1.2924147 -1.2923995 -1.2921497 -1.2921444 -1.2910870 -1.2910667 -0.2092453 -0.1933864 0.0556070 0.0627582 0.2328359 0.2372456 0.2518420 0.2725874 0.2867390 0.2971542 0.3222998 0.3256219 0.3458566 0.3478705 0.4858517 0.5014485 0.5486653 0.5844622 0.6543148 0.6752230 0.7759905 0.7965105 0.8976742 0.9045005 1.0552172 1.0807377 1.0907512 1.1358853 1.1789965 1.2374510 1.3263668 1.3581036 1.3865827 1.4153932 1.4996198 1.5298326 1.5843857 1.6194169 1.6515256 1.6870419 1.7025461 1.7603367 1.8798549 1.8998735 1.9113372 1.9842747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 771.585 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.914 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.00000 361 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991703 -5.0991683 -3.4982310 -3.4978725 -3.4955106 -3.4951568 -3.4914342 -3.4913563 -2.6570048 -2.6569926 -2.6568425 -2.6568292 -2.6542788 -2.6542616 -1.2929538 -1.2929535 -1.2929389 -1.2929262 -1.2924360 -1.2924286 -1.2921061 -1.2920901 -1.2910815 -1.2910767 -0.2102303 -0.1970193 0.0933322 0.0979588 0.1972442 0.2106199 0.2571937 0.2617916 0.2935834 0.2978022 0.3362926 0.3367618 0.3450024 0.3470772 0.4088707 0.4089759 0.5294322 0.5430896 0.7961859 0.8082081 0.8459490 0.8683920 0.8920123 0.9056593 1.0103150 1.0281619 1.0540577 1.0609951 1.1835234 1.1987151 1.2676162 1.2908790 1.3883594 1.4350921 1.5520017 1.5599340 1.6060386 1.6211038 1.6339431 1.6487137 1.7958655 1.8553253 1.8674450 1.9022555 1.9362216 1.9460164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.175 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.06667 362 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991703 -5.0991682 -3.4982309 -3.4978720 -3.4955105 -3.4951558 -3.4914329 -3.4913552 -2.6570044 -2.6569925 -2.6568425 -2.6568293 -2.6542784 -2.6542613 -1.2929516 -1.2929464 -1.2929356 -1.2929107 -1.2924231 -1.2924139 -1.2921035 -1.2920899 -1.2910669 -1.2910574 -0.2098855 -0.1968808 0.0907635 0.0956591 0.1996908 0.2123166 0.2572870 0.2619851 0.2934926 0.2976602 0.3351464 0.3362898 0.3448619 0.3467140 0.4099483 0.4147980 0.5302779 0.5436498 0.7835052 0.7987345 0.8539246 0.8740317 0.8954026 0.9090720 0.9823221 1.0056244 1.0722316 1.0911474 1.1806081 1.1974543 1.2780610 1.3006135 1.3890424 1.4327335 1.5322103 1.5390009 1.5816270 1.6213566 1.6602310 1.6860436 1.7994228 1.8486296 1.8563943 1.8858227 1.9352949 1.9561628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.48000 0.13333 363 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991703 -5.0991682 -3.4982312 -3.4978721 -3.4955106 -3.4951565 -3.4914333 -3.4913556 -2.6570044 -2.6569924 -2.6568427 -2.6568296 -2.6542783 -2.6542613 -1.2929640 -1.2929548 -1.2929445 -1.2929328 -1.2924242 -1.2924162 -1.2921051 -1.2921004 -1.2910670 -1.2910544 -0.2088893 -0.1965017 0.0841051 0.0895057 0.2059753 0.2167133 0.2575425 0.2625347 0.2932232 0.2972530 0.3326261 0.3343243 0.3446063 0.3460140 0.4177005 0.4264432 0.5328274 0.5452815 0.7606624 0.7771282 0.8618939 0.8770911 0.9032231 0.9151423 0.9553545 0.9794219 1.0959304 1.1137086 1.1858947 1.2058920 1.3025704 1.3222042 1.3900663 1.4224274 1.4965052 1.5018285 1.5673912 1.6121836 1.7028132 1.7293644 1.8075465 1.8233223 1.8477198 1.8785544 1.9345843 1.9641215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.090 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.20000 364 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991702 -5.0991682 -3.4982305 -3.4978719 -3.4955104 -3.4951566 -3.4914331 -3.4913554 -2.6570043 -2.6569921 -2.6568428 -2.6568296 -2.6542779 -2.6542612 -1.2929618 -1.2929551 -1.2929397 -1.2929143 -1.2924063 -1.2923873 -1.2921106 -1.2920936 -1.2910583 -1.2910518 -0.2073504 -0.1959828 0.0755150 0.0811656 0.2139830 0.2223535 0.2579197 0.2633605 0.2928337 0.2966474 0.3296382 0.3312574 0.3444268 0.3455126 0.4309071 0.4422677 0.5371533 0.5478720 0.7364917 0.7523506 0.8518738 0.8676058 0.9010073 0.9101867 0.9612687 0.9873367 1.0968095 1.1128356 1.2142886 1.2354097 1.3279815 1.3411142 1.3865420 1.4030093 1.4713746 1.4808422 1.5594094 1.6003140 1.7062603 1.7323878 1.8257174 1.8431121 1.8535645 1.8905045 1.9310953 1.9611276 1.9865959 1.9990809 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.010 694.154 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.48000 0.26667 365 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991703 -5.0991682 -3.4982315 -3.4978720 -3.4955107 -3.4951570 -3.4914341 -3.4913564 -2.6570045 -2.6569921 -2.6568433 -2.6568304 -2.6542781 -2.6542618 -1.2929732 -1.2929600 -1.2929588 -1.2929353 -1.2924261 -1.2924039 -1.2921342 -1.2921292 -1.2910830 -1.2910820 -0.2054522 -0.1954717 0.0669329 0.0723264 0.2218931 0.2279008 0.2583402 0.2643123 0.2923715 0.2959429 0.3267783 0.3279151 0.3443283 0.3452575 0.4478725 0.4604036 0.5434306 0.5512931 0.7125564 0.7269842 0.8263548 0.8440085 0.8973862 0.9075156 0.9901451 1.0167636 1.0874445 1.1011383 1.2520031 1.2692340 1.3252310 1.3413216 1.3830928 1.4016736 1.4667593 1.4877975 1.5543662 1.5867635 1.6741514 1.6997739 1.8572094 1.8773255 1.8892599 1.9019202 1.9218243 1.9303284 1.9688524 1.9835201 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.960 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.48000 0.33333 366 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991703 -5.0991682 -3.4982311 -3.4978725 -3.4955106 -3.4951570 -3.4914339 -3.4913560 -2.6570043 -2.6569923 -2.6568436 -2.6568306 -2.6542776 -2.6542617 -1.2929809 -1.2929631 -1.2929493 -1.2929342 -1.2924254 -1.2923924 -1.2921280 -1.2921164 -1.2910660 -1.2910601 -0.2034479 -0.1951225 0.0597178 0.0643399 0.2285599 0.2325138 0.2587345 0.2652055 0.2919254 0.2952909 0.3243212 0.3250590 0.3442865 0.3451631 0.4664304 0.4782958 0.5516440 0.5558976 0.6893283 0.7018056 0.8012363 0.8167693 0.8989174 0.9075891 1.0250299 1.0514423 1.0787967 1.0892306 1.2594536 1.2750787 1.3286340 1.3344792 1.3963456 1.4143165 1.4776340 1.5096827 1.5536152 1.5757782 1.6404294 1.6647198 1.8279851 1.8537811 1.9001202 1.9293875 1.9423505 1.9508860 1.9840031 1.9940290 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2054.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 620.105 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.988 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.48000 0.40000 367 MATRIX SIZE 627 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991703 -5.0991683 -3.4982311 -3.4978728 -3.4955115 -3.4951576 -3.4914342 -3.4913565 -2.6570046 -2.6569924 -2.6568440 -2.6568309 -2.6542780 -2.6542623 -1.2929862 -1.2929753 -1.2929666 -1.2929481 -1.2924382 -1.2924336 -1.2921550 -1.2921499 -1.2910795 -1.2910727 -0.2016717 -0.1950259 0.0547155 0.0582236 0.2333221 0.2357463 0.2590302 0.2658552 0.2915661 0.2948113 0.3223052 0.3232167 0.3442683 0.3451302 0.4833162 0.4924928 0.5583693 0.5649281 0.6684104 0.6783504 0.7836160 0.7950302 0.9019026 0.9077440 1.0545099 1.0708176 1.0807074 1.0962891 1.2223905 1.2458618 1.3531669 1.3652838 1.4098018 1.4249422 1.4859074 1.5150866 1.5597402 1.5774933 1.6265928 1.6473260 1.7699088 1.7932984 1.9259237 1.9410255 1.9518551 1.9840917 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1923.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 641.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.287 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.48000 0.46667 368 MATRIX SIZE 630 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991703 -5.0991683 -3.4982318 -3.4978734 -3.4955116 -3.4951574 -3.4914343 -3.4913568 -2.6570047 -2.6569927 -2.6568442 -2.6568311 -2.6542780 -2.6542624 -1.2929900 -1.2929805 -1.2929694 -1.2929619 -1.2924475 -1.2924387 -1.2921632 -1.2921543 -1.2910831 -1.2910733 -0.2005594 -0.1950995 0.0522895 0.0547996 0.2358002 0.2373915 0.2591928 0.2661834 0.2913635 0.2945672 0.3211540 0.3223531 0.3442616 0.3451261 0.4939579 0.4999431 0.5623546 0.5748478 0.6546258 0.6617975 0.7754230 0.7826685 0.9046821 0.9070603 1.0601774 1.0675299 1.1049323 1.1244563 1.1891902 1.2120444 1.3728050 1.3886880 1.4216530 1.4347266 1.4832559 1.4979636 1.5600281 1.5808216 1.6507488 1.6648997 1.7163201 1.7367462 1.9417635 1.9479840 1.9579437 1.9925888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.077 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.00000 369 MATRIX SIZE 608 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991849 -5.0991582 -3.4998898 -3.4981550 -3.4951858 -3.4934884 -3.4919125 -3.4908863 -2.6569897 -2.6569288 -2.6568292 -2.6567549 -2.6543956 -2.6541704 -1.2933083 -1.2930509 -1.2928495 -1.2926994 -1.2923531 -1.2922276 -1.2921965 -1.2919412 -1.2912464 -1.2912070 -0.3086822 -0.1777797 0.0869458 0.1702737 0.1835820 0.2308703 0.2352548 0.2493788 0.3030712 0.3255451 0.3386576 0.3457193 0.3664984 0.3790080 0.4533769 0.5442874 0.5455853 0.5505418 0.7306894 0.8087021 0.8087551 0.8576920 0.8720954 0.9402577 0.9877657 1.0173676 1.0226046 1.1215934 1.1452411 1.2297511 1.2670189 1.2688638 1.3332371 1.3480513 1.4394236 1.4649633 1.5074473 1.5257577 1.5767214 1.7256785 1.7636982 1.7723743 1.8531417 1.8584544 1.9043562 1.9325861 1.9572263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.16000 0.06667 370 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991850 -5.0991582 -3.4998899 -3.4981550 -3.4951863 -3.4934903 -3.4919135 -3.4908874 -2.6569900 -2.6569289 -2.6568293 -2.6567551 -2.6543956 -2.6541711 -1.2933142 -1.2930383 -1.2928431 -1.2927239 -1.2923685 -1.2922396 -1.2922125 -1.2919868 -1.2912716 -1.2912179 -0.3078522 -0.1797551 0.0883630 0.1710455 0.1832029 0.2290079 0.2375343 0.2493373 0.3034215 0.3261033 0.3398470 0.3457300 0.3665012 0.3790008 0.4535047 0.5206328 0.5461738 0.5694110 0.7377961 0.7922075 0.8181656 0.8552299 0.8726903 0.9446603 0.9858395 1.0056772 1.0316317 1.1200381 1.1583757 1.2271767 1.2591138 1.2679893 1.3211458 1.3562643 1.4348939 1.4701673 1.5204050 1.5244569 1.5900604 1.7047357 1.7538494 1.7965740 1.8221824 1.8656225 1.9101995 1.9281050 1.9656282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 672.536 Mflops Seclr4(Backtransform (CPU)) : 0.010 651.175 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.13333 371 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991849 -5.0991582 -3.4998905 -3.4981551 -3.4951859 -3.4934904 -3.4919115 -3.4908873 -2.6569897 -2.6569287 -2.6568292 -2.6567555 -2.6543938 -2.6541719 -1.2933051 -1.2930467 -1.2928431 -1.2927270 -1.2923609 -1.2922297 -1.2921755 -1.2920082 -1.2912308 -1.2911697 -0.3053949 -0.1853630 0.0922725 0.1724855 0.1829593 0.2263262 0.2414290 0.2492598 0.3038101 0.3286292 0.3431513 0.3458010 0.3665381 0.3789885 0.4538969 0.4975301 0.5349544 0.5920310 0.7572581 0.7694446 0.8233461 0.8535179 0.8744650 0.9478342 0.9804005 0.9849129 1.0521195 1.1166669 1.1868683 1.2221044 1.2451399 1.2496925 1.3174637 1.3690330 1.4191213 1.4836357 1.5210595 1.5538250 1.6220655 1.6677918 1.7520435 1.7750775 1.8243247 1.8669490 1.8712739 1.9474791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.16000 0.20000 372 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991850 -5.0991582 -3.4998910 -3.4981554 -3.4951861 -3.4934904 -3.4919118 -3.4908888 -2.6569893 -2.6569288 -2.6568290 -2.6567558 -2.6543922 -2.6541741 -1.2933059 -1.2930720 -1.2928445 -1.2927365 -1.2923487 -1.2922362 -1.2921989 -1.2920323 -1.2912587 -1.2912069 -0.3014209 -0.1937668 0.0978093 0.1719231 0.1854720 0.2239690 0.2456247 0.2491614 0.3031638 0.3341431 0.3458921 0.3481491 0.3665902 0.3789663 0.4546076 0.4762639 0.5204768 0.6084342 0.7488905 0.7855410 0.8264214 0.8560346 0.8773522 0.9424630 0.9612472 0.9723410 1.0843132 1.1037923 1.1992031 1.2217241 1.2265287 1.2451880 1.3367609 1.3763047 1.3992191 1.4952945 1.5176615 1.5933829 1.6361446 1.6589480 1.7249839 1.7765063 1.8124599 1.8281523 1.8779006 1.9735293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.16000 0.26667 373 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991850 -5.0991582 -3.4998914 -3.4981558 -3.4951861 -3.4934904 -3.4919118 -3.4908894 -2.6569888 -2.6569288 -2.6568294 -2.6567566 -2.6543899 -2.6541770 -1.2932975 -1.2930834 -1.2928402 -1.2927392 -1.2923378 -1.2922332 -1.2921909 -1.2920556 -1.2912484 -1.2912090 -0.2961573 -0.2038413 0.1039646 0.1688890 0.1909387 0.2220639 0.2490800 0.2497361 0.3014239 0.3420331 0.3460128 0.3547986 0.3666607 0.3789366 0.4557239 0.4574074 0.5056215 0.6116068 0.7420025 0.8198374 0.8289760 0.8607500 0.8812152 0.9253872 0.9456232 0.9628474 1.0776098 1.1248208 1.1503917 1.2257694 1.2575280 1.2618700 1.3572745 1.3769010 1.3873619 1.4919616 1.5161141 1.6121808 1.6269563 1.6828819 1.7113357 1.7670869 1.7997526 1.8174865 1.8841854 1.9851948 1.9981082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.413 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.16000 0.33333 374 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991850 -5.0991582 -3.4998917 -3.4981558 -3.4951865 -3.4934905 -3.4919115 -3.4908897 -2.6569886 -2.6569289 -2.6568295 -2.6567569 -2.6543878 -2.6541788 -1.2932891 -1.2931140 -1.2928421 -1.2927476 -1.2923246 -1.2922307 -1.2921935 -1.2920755 -1.2912451 -1.2912199 -0.2900518 -0.2143058 0.1098257 0.1650154 0.1972019 0.2206365 0.2490263 0.2533726 0.2992178 0.3461338 0.3504698 0.3628561 0.3667424 0.3788930 0.4416992 0.4573953 0.4921731 0.6005409 0.7528557 0.8317258 0.8583349 0.8646818 0.8857339 0.8990843 0.9424567 0.9532237 1.0480409 1.0992416 1.1660353 1.2286932 1.2834111 1.2917735 1.3508891 1.3720285 1.4094950 1.4769360 1.5157363 1.5896866 1.6270449 1.7048668 1.7171601 1.7314910 1.8141361 1.8448818 1.8883391 1.9490445 1.9719056 1.9978892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2292.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 576.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.179 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.16000 0.40000 375 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991850 -5.0991581 -3.4998916 -3.4981552 -3.4951864 -3.4934905 -3.4919113 -3.4908897 -2.6569882 -2.6569287 -2.6568295 -2.6567573 -2.6543859 -2.6541805 -1.2932704 -1.2931211 -1.2928363 -1.2927491 -1.2922744 -1.2922229 -1.2921465 -1.2920962 -1.2912433 -1.2911933 -0.2840215 -0.2235968 0.1145649 0.1614753 0.2025205 0.2196923 0.2489988 0.2561234 0.2972221 0.3462327 0.3579385 0.3668116 0.3704268 0.3788631 0.4303096 0.4598143 0.4812189 0.5848465 0.7741996 0.8344859 0.8645756 0.8731160 0.8901106 0.8996773 0.9449498 0.9477805 1.0191441 1.0492892 1.2069125 1.2325981 1.2975599 1.3148780 1.3382410 1.3710048 1.4440496 1.4540039 1.5261327 1.5725372 1.5954192 1.6657124 1.7434107 1.7671772 1.8302889 1.8644642 1.8866354 1.9090162 1.9596451 1.9905428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 886.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.16000 0.46667 376 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991850 -5.0991581 -3.4998917 -3.4981553 -3.4951866 -3.4934910 -3.4919124 -3.4908898 -2.6569882 -2.6569288 -2.6568296 -2.6567575 -2.6543852 -2.6541816 -1.2932633 -1.2931300 -1.2928392 -1.2927568 -1.2922749 -1.2922270 -1.2921564 -1.2921263 -1.2912440 -1.2912094 -0.2798751 -0.2294781 0.1173036 0.1592958 0.2055652 0.2192198 0.2489867 0.2576119 0.2960284 0.3462846 0.3629785 0.3668468 0.3744460 0.3788429 0.4245311 0.4627178 0.4738336 0.5742390 0.7962546 0.8362856 0.8463374 0.8672275 0.8931873 0.9387333 0.9409317 0.9584745 0.9964923 1.0047525 1.2354147 1.2435193 1.2848335 1.3274944 1.3306190 1.3872432 1.4272146 1.4746835 1.5452321 1.5634444 1.5703472 1.6175591 1.7842717 1.8125155 1.8384968 1.8416054 1.8640043 1.8815606 1.9898762 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.20000 0.00000 377 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991835 -5.0991588 -3.4999035 -3.4977880 -3.4955569 -3.4934855 -3.4918730 -3.4909250 -2.6569984 -2.6569215 -2.6568511 -2.6567601 -2.6543851 -2.6541772 -1.2932996 -1.2930059 -1.2928684 -1.2927815 -1.2923948 -1.2922461 -1.2922200 -1.2919961 -1.2912457 -1.2911860 -0.2998412 -0.1746635 0.0967199 0.1709165 0.1750954 0.2199158 0.2335480 0.2525480 0.2981180 0.3268980 0.3304557 0.3429446 0.3639440 0.3753206 0.4543128 0.5176693 0.5330903 0.5500205 0.7217337 0.8002813 0.8256564 0.8699252 0.9118899 0.9370091 0.9813465 1.0141267 1.0304497 1.0985944 1.1706357 1.2284544 1.2695484 1.2942005 1.3230064 1.3575469 1.4219836 1.4751378 1.4869407 1.5603078 1.5749193 1.7460218 1.7941493 1.7948510 1.8213624 1.8758597 1.8928987 1.9725836 1.9929051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.20000 0.06667 378 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991835 -5.0991588 -3.4999033 -3.4977883 -3.4955566 -3.4934852 -3.4918727 -3.4909261 -2.6569983 -2.6569216 -2.6568511 -2.6567601 -2.6543848 -2.6541777 -1.2932865 -1.2930173 -1.2928690 -1.2927658 -1.2923944 -1.2922469 -1.2922207 -1.2919856 -1.2912497 -1.2911994 -0.2990263 -0.1764793 0.0975472 0.1716855 0.1750301 0.2199992 0.2338818 0.2525055 0.2987560 0.3250470 0.3337160 0.3429959 0.3639695 0.3753176 0.4543101 0.5035831 0.5343114 0.5596513 0.7278334 0.7945589 0.8277327 0.8607441 0.9118790 0.9452091 0.9709887 1.0183279 1.0346589 1.1026519 1.1754572 1.2247481 1.2507023 1.2962720 1.3317601 1.3535951 1.4189552 1.4802308 1.5036589 1.5558978 1.5875290 1.7273520 1.7638823 1.7959048 1.8412887 1.8895687 1.9088689 1.9496998 1.9924475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.20000 0.13333 379 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991835 -5.0991588 -3.4999035 -3.4977878 -3.4955570 -3.4934854 -3.4918717 -3.4909259 -2.6569981 -2.6569213 -2.6568510 -2.6567603 -2.6543835 -2.6541785 -1.2932853 -1.2930113 -1.2928512 -1.2927716 -1.2923857 -1.2922540 -1.2921879 -1.2920180 -1.2912272 -1.2911528 -0.2966140 -0.1816578 0.0998667 0.1704666 0.1782596 0.2201919 0.2348835 0.2523944 0.2998798 0.3242669 0.3393167 0.3432112 0.3640437 0.3752998 0.4542562 0.4837483 0.5254325 0.5797062 0.7425419 0.7798789 0.8333067 0.8490985 0.9130737 0.9471764 0.9544284 1.0182172 1.0550090 1.1087424 1.1857596 1.2164766 1.2284782 1.2757995 1.3435272 1.3714326 1.4074784 1.4940661 1.5307720 1.5583200 1.6150916 1.6836593 1.7363730 1.7908689 1.8629034 1.8907286 1.9071393 1.9577241 1.9987677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.20000 0.20000 380 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991835 -5.0991588 -3.4999038 -3.4977881 -3.4955564 -3.4934852 -3.4918717 -3.4909267 -2.6569976 -2.6569214 -2.6568509 -2.6567606 -2.6543817 -2.6541805 -1.2932674 -1.2930238 -1.2928538 -1.2927670 -1.2923689 -1.2922461 -1.2921885 -1.2920356 -1.2912374 -1.2911704 -0.2927135 -0.1894782 0.1032760 0.1669093 0.1847960 0.2203693 0.2364705 0.2522723 0.2998283 0.3267385 0.3435339 0.3461940 0.3642125 0.3752751 0.4538094 0.4657358 0.5124988 0.5976831 0.7436401 0.7824359 0.8412202 0.8451104 0.9128521 0.9266276 0.9501403 1.0114213 1.0781972 1.1110746 1.1898146 1.2032293 1.2192300 1.2673292 1.3579843 1.3893543 1.3991326 1.5142744 1.5239798 1.5912655 1.6329202 1.6568809 1.7124516 1.8038227 1.8396912 1.8558455 1.9149171 1.9926379 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.048 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.26667 381 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991588 -3.4999042 -3.4977886 -3.4955563 -3.4934847 -3.4918717 -3.4909283 -2.6569970 -2.6569215 -2.6568511 -2.6567612 -2.6543799 -2.6541829 -1.2932416 -1.2930337 -1.2928505 -1.2927621 -1.2923573 -1.2922589 -1.2922118 -1.2920697 -1.2912355 -1.2911861 -0.2875486 -0.1989379 0.1073071 0.1624463 0.1925898 0.2204646 0.2384282 0.2521728 0.2980998 0.3319053 0.3444077 0.3537811 0.3646287 0.3752390 0.4480616 0.4558667 0.4992410 0.6059614 0.7326634 0.8104726 0.8434819 0.8541932 0.8946650 0.9229851 0.9432892 1.0016784 1.0600646 1.1419558 1.1477149 1.2189065 1.2295860 1.2814328 1.3578917 1.3949715 1.4160877 1.5039565 1.5323659 1.5935368 1.6292062 1.6830699 1.7113509 1.7953028 1.8176405 1.8348668 1.9217887 1.9826604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.20000 0.33333 382 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991588 -3.4999040 -3.4977886 -3.4955564 -3.4934845 -3.4918717 -3.4909281 -2.6569963 -2.6569215 -2.6568512 -2.6567616 -2.6543777 -2.6541850 -1.2932190 -1.2930541 -1.2928434 -1.2927560 -1.2923369 -1.2922549 -1.2921928 -1.2920836 -1.2912152 -1.2911908 -0.2815567 -0.2088519 0.1114677 0.1577830 0.2001927 0.2204906 0.2404349 0.2521117 0.2955722 0.3371580 0.3465478 0.3603562 0.3659807 0.3751935 0.4378070 0.4545728 0.4878659 0.5998775 0.7357379 0.8396917 0.8472850 0.8685266 0.8723958 0.9249373 0.9394587 0.9907669 1.0276713 1.0966767 1.1860035 1.2280826 1.2553616 1.2976209 1.3535933 1.3926440 1.4459808 1.4764092 1.5392781 1.5739429 1.6428225 1.7031311 1.7264793 1.7436067 1.8323234 1.8525478 1.9199640 1.9446456 1.9900553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.20000 0.40000 383 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991588 -3.4999049 -3.4977888 -3.4955565 -3.4934845 -3.4918715 -3.4909282 -2.6569962 -2.6569216 -2.6568513 -2.6567620 -2.6543761 -2.6541863 -1.2932088 -1.2930729 -1.2928721 -1.2927688 -1.2923167 -1.2922601 -1.2921716 -1.2921057 -1.2912140 -1.2911817 -0.2756334 -0.2177263 0.1151364 0.1536820 0.2062475 0.2204802 0.2420799 0.2520821 0.2932190 0.3399372 0.3508698 0.3631279 0.3684798 0.3751607 0.4328521 0.4531845 0.4799302 0.5860762 0.7510877 0.8352906 0.8530444 0.8774328 0.8890457 0.9261274 0.9439715 0.9789276 0.9967823 1.0490799 1.2255750 1.2354693 1.2823549 1.3029717 1.3578780 1.3824896 1.4402692 1.4832953 1.5437250 1.5707489 1.6260431 1.6825734 1.7300760 1.7681711 1.8477974 1.8679732 1.9120419 1.9228395 1.9662120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 656.154 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.46667 384 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991836 -5.0991587 -3.4999044 -3.4977880 -3.4955563 -3.4934837 -3.4918712 -3.4909281 -2.6569958 -2.6569215 -2.6568511 -2.6567619 -2.6543752 -2.6541871 -1.2931670 -1.2930741 -1.2928566 -1.2927615 -1.2922817 -1.2922388 -1.2921614 -1.2921175 -1.2912034 -1.2911617 -0.2715525 -0.2233831 0.1174210 0.1511554 0.2096182 0.2204718 0.2430126 0.2520790 0.2918071 0.3408063 0.3548705 0.3646519 0.3683579 0.3751583 0.4327715 0.4514191 0.4761975 0.5756612 0.7681580 0.8183224 0.8528778 0.8871168 0.9128761 0.9339276 0.9562510 0.9619526 0.9797869 1.0091438 1.2369356 1.2596543 1.2948675 1.3038090 1.3620429 1.3791330 1.4091980 1.5147790 1.5478658 1.5847451 1.6008476 1.6329943 1.7650186 1.8038988 1.8290306 1.8721343 1.8903930 1.9158026 1.9951949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 617.268 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.159 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.00000 385 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998655 -3.4974043 -3.4959456 -3.4935299 -3.4918253 -3.4909707 -2.6570068 -2.6569124 -2.6568750 -2.6567661 -2.6543727 -2.6541853 -1.2932336 -1.2929817 -1.2928621 -1.2928004 -1.2924180 -1.2922836 -1.2921984 -1.2920048 -1.2912132 -1.2911588 -0.2892692 -0.1716747 0.1084422 0.1639808 0.1649928 0.2103623 0.2363272 0.2568787 0.2934406 0.3235953 0.3283347 0.3395862 0.3626982 0.3709021 0.4566422 0.4907577 0.5155189 0.5514576 0.7198500 0.7844143 0.8393398 0.8829113 0.9401641 0.9404231 0.9714368 1.0086173 1.0492766 1.0982246 1.1911611 1.2176424 1.2652894 1.2709877 1.3585868 1.3710305 1.4166019 1.4700552 1.4994092 1.5582182 1.6075822 1.7798664 1.7812562 1.7902694 1.8286811 1.8777995 1.9295234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.24000 0.06667 386 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998656 -3.4974043 -3.4959453 -3.4935297 -3.4918249 -3.4909720 -2.6570067 -2.6569123 -2.6568749 -2.6567662 -2.6543725 -2.6541856 -1.2932122 -1.2929840 -1.2928649 -1.2928013 -1.2924203 -1.2922856 -1.2921871 -1.2920137 -1.2912135 -1.2911459 -0.2884752 -0.1732882 0.1081243 0.1640186 0.1665535 0.2108201 0.2362006 0.2568146 0.2941940 0.3209417 0.3320292 0.3396926 0.3627971 0.3709002 0.4564782 0.4800233 0.5226927 0.5530502 0.7238651 0.7855724 0.8366316 0.8692871 0.9324316 0.9495801 0.9706325 1.0196627 1.0518654 1.1006023 1.1902508 1.2108905 1.2367660 1.3044610 1.3537820 1.3622932 1.4113814 1.4909919 1.5087689 1.5645556 1.6046750 1.7287910 1.7704374 1.8191188 1.8437197 1.9041772 1.9246230 1.9883529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.13333 387 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998652 -3.4974042 -3.4959454 -3.4935295 -3.4918240 -3.4909717 -2.6570064 -2.6569124 -2.6568748 -2.6567662 -2.6543712 -2.6541864 -1.2931993 -1.2929856 -1.2928676 -1.2927945 -1.2923988 -1.2922834 -1.2921808 -1.2920127 -1.2911894 -1.2911324 -0.2861258 -0.1779174 0.1076026 0.1612858 0.1734731 0.2121076 0.2358209 0.2566543 0.2957746 0.3183857 0.3380419 0.3401332 0.3631311 0.3708815 0.4550951 0.4644766 0.5227026 0.5645992 0.7320284 0.7879820 0.8261403 0.8568191 0.9133466 0.9556746 0.9718734 1.0436656 1.0551516 1.1109171 1.1714510 1.2062878 1.2240369 1.3017760 1.3576863 1.3667869 1.4136276 1.5064996 1.5472107 1.5751731 1.6041037 1.6784115 1.7411421 1.8275520 1.8959332 1.9074609 1.9328139 1.9606483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.20000 388 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998663 -3.4974044 -3.4959452 -3.4935295 -3.4918241 -3.4909725 -2.6570061 -2.6569125 -2.6568748 -2.6567666 -2.6543696 -2.6541882 -1.2931945 -1.2929896 -1.2928658 -1.2928049 -1.2923958 -1.2922783 -1.2921862 -1.2920495 -1.2911885 -1.2911432 -0.2823287 -0.1849792 0.1076318 0.1571815 0.1830231 0.2140047 0.2351813 0.2564728 0.2963724 0.3185675 0.3406010 0.3449325 0.3638509 0.3708427 0.4457239 0.4585505 0.5132070 0.5821911 0.7320707 0.7917412 0.8236741 0.8548858 0.8914102 0.9522719 0.9748731 1.0395560 1.0717940 1.1276495 1.1597462 1.2017290 1.2093898 1.2920579 1.3497901 1.3963288 1.4310984 1.5179178 1.5574738 1.5932040 1.6238910 1.6396496 1.7230410 1.8442425 1.8724177 1.8882670 1.9428932 1.9818441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.26667 389 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998666 -3.4974050 -3.4959447 -3.4935292 -3.4918235 -3.4909742 -2.6570056 -2.6569125 -2.6568748 -2.6567672 -2.6543679 -2.6541904 -1.2931751 -1.2929981 -1.2928615 -1.2927965 -1.2923758 -1.2922850 -1.2921986 -1.2920638 -1.2912036 -1.2911604 -0.2773030 -0.1936250 0.1086308 0.1522462 0.1934128 0.2162423 0.2342535 0.2563273 0.2948924 0.3217760 0.3417323 0.3511255 0.3652055 0.3707899 0.4351709 0.4576275 0.5016792 0.5954639 0.7209872 0.8038181 0.8338377 0.8557970 0.8748538 0.9441965 0.9795229 1.0174514 1.0668925 1.1467183 1.1582541 1.1936616 1.2143259 1.2948988 1.3472456 1.4154073 1.4568464 1.5095603 1.5562153 1.5965425 1.6212249 1.6619881 1.7320146 1.8223035 1.8437610 1.8711749 1.9432410 1.9711463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.33333 390 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998665 -3.4974047 -3.4959452 -3.4935294 -3.4918242 -3.4909735 -2.6570052 -2.6569127 -2.6568750 -2.6567677 -2.6543660 -2.6541922 -1.2931661 -1.2930177 -1.2928816 -1.2928052 -1.2923548 -1.2922747 -1.2921940 -1.2920906 -1.2911936 -1.2911693 -0.2714744 -0.2027971 0.1105514 0.1470778 0.2030952 0.2185528 0.2330265 0.2562332 0.2922271 0.3261202 0.3435657 0.3553087 0.3667072 0.3707279 0.4304416 0.4564537 0.4914934 0.5968176 0.7167398 0.8205263 0.8263072 0.8714791 0.8743253 0.9355152 0.9828266 0.9892430 1.0532158 1.1039468 1.1960478 1.2102210 1.2346238 1.2897055 1.3593776 1.4173973 1.4672520 1.4978823 1.5679437 1.5820368 1.6337840 1.6941551 1.7405339 1.7716188 1.8337541 1.8860028 1.9185472 1.9626539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.24000 0.40000 391 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998662 -3.4974048 -3.4959451 -3.4935291 -3.4918239 -3.4909740 -2.6570047 -2.6569127 -2.6568750 -2.6567680 -2.6543646 -2.6541936 -1.2931363 -1.2930263 -1.2928816 -1.2928081 -1.2923439 -1.2922841 -1.2921760 -1.2921038 -1.2911831 -1.2911530 -0.2657089 -0.2110995 0.1129099 0.1424452 0.2107411 0.2206858 0.2314966 0.2561982 0.2896470 0.3296184 0.3462497 0.3573952 0.3663880 0.3707227 0.4330629 0.4536457 0.4846391 0.5874409 0.7257100 0.8059674 0.8387559 0.8784689 0.8991584 0.9324629 0.9531147 0.9933074 1.0409319 1.0588244 1.2182008 1.2326295 1.2670277 1.2834110 1.3692451 1.4001296 1.4470577 1.5253803 1.5681604 1.5904085 1.6443248 1.6888930 1.7311839 1.7618086 1.8282621 1.8995418 1.9257742 1.9410078 1.9928007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2258.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.314 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.46667 392 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991819 -5.0991596 -3.4998661 -3.4974045 -3.4959453 -3.4935288 -3.4918235 -3.4909737 -2.6570044 -2.6569129 -2.6568749 -2.6567682 -2.6543636 -2.6541941 -1.2931336 -1.2930289 -1.2928784 -1.2927930 -1.2922850 -1.2922697 -1.2921682 -1.2921127 -1.2911775 -1.2911355 -0.2617290 -0.2164416 0.1146990 0.1394929 0.2150445 0.2223239 0.2300551 0.2561960 0.2880742 0.3313788 0.3487998 0.3584356 0.3644443 0.3707233 0.4404379 0.4481667 0.4817570 0.5783310 0.7387789 0.7888894 0.8515654 0.8909892 0.9051162 0.9258212 0.9501194 1.0002046 1.0183654 1.0343733 1.2238006 1.2526091 1.2782842 1.3038401 1.3618453 1.3767622 1.4400200 1.5548151 1.5716549 1.6054972 1.6245714 1.6647846 1.7375743 1.7705962 1.8250001 1.8839109 1.9346617 1.9554325 1.9984676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.28000 0.00000 393 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991606 -3.4997768 -3.4970092 -3.4963459 -3.4936239 -3.4917701 -3.4910231 -2.6570146 -2.6569017 -2.6568997 -2.6567737 -2.6543590 -2.6541943 -1.2931362 -1.2929434 -1.2928628 -1.2928258 -1.2924271 -1.2923095 -1.2921530 -1.2920232 -1.2911774 -1.2910879 -0.2771362 -0.1693922 0.1219287 0.1480688 0.1536020 0.2104818 0.2392510 0.2621685 0.2883658 0.3174258 0.3297328 0.3363362 0.3622982 0.3658908 0.4597155 0.4675991 0.4942857 0.5515267 0.7250810 0.7677718 0.8510601 0.8963012 0.9156005 0.9462700 0.9888425 1.0257785 1.0492990 1.1190697 1.2091927 1.2215855 1.2421092 1.2489328 1.3545210 1.4196580 1.4211115 1.4714951 1.5201546 1.5526016 1.6563974 1.7513581 1.7615543 1.8219689 1.8522557 1.8860732 1.9486926 1.9849807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.596 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.06667 394 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991606 -3.4997773 -3.4970098 -3.4963460 -3.4936238 -3.4917705 -3.4910245 -2.6570146 -2.6569018 -2.6568998 -2.6567737 -2.6543585 -2.6541951 -1.2931364 -1.2929485 -1.2928795 -1.2928279 -1.2924427 -1.2923195 -1.2921711 -1.2920175 -1.2911661 -1.2911246 -0.2763713 -0.1707593 0.1184844 0.1519234 0.1541485 0.2109324 0.2390053 0.2620807 0.2891431 0.3156504 0.3321618 0.3364719 0.3625117 0.3658844 0.4573021 0.4602652 0.5044521 0.5504229 0.7252015 0.7734093 0.8475408 0.8792952 0.9053652 0.9582715 0.9987793 1.0267413 1.0572293 1.1171176 1.1935696 1.2138963 1.2283479 1.2894137 1.3508627 1.3774716 1.4424455 1.4966197 1.5300686 1.5553437 1.6466703 1.7101266 1.7956908 1.8122756 1.8577374 1.9069876 1.9534717 1.9776935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 727.685 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.13333 395 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991606 -3.4997775 -3.4970100 -3.4963456 -3.4936238 -3.4917693 -3.4910246 -2.6570144 -2.6569020 -2.6568997 -2.6567738 -2.6543574 -2.6541958 -1.2931279 -1.2929565 -1.2928853 -1.2928285 -1.2924304 -1.2923164 -1.2921624 -1.2920386 -1.2911474 -1.2911101 -0.2741088 -0.1747104 0.1126646 0.1494317 0.1652113 0.2122249 0.2382664 0.2618657 0.2909760 0.3127213 0.3369095 0.3372206 0.3631966 0.3658687 0.4428700 0.4601937 0.5164391 0.5517287 0.7250455 0.7887358 0.8286457 0.8619500 0.8888604 0.9639746 1.0186623 1.0290704 1.0753776 1.1182422 1.1625771 1.2079872 1.2289239 1.3183324 1.3364820 1.3596897 1.4570989 1.5228553 1.5615487 1.5691908 1.6195921 1.6790123 1.7604706 1.8604365 1.8781791 1.9236652 1.9508457 1.9730411 1.9914907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.28000 0.20000 396 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991800 -5.0991606 -3.4997775 -3.4970102 -3.4963456 -3.4936233 -3.4917693 -3.4910252 -2.6570140 -2.6569022 -2.6568997 -2.6567742 -2.6543560 -2.6541973 -1.2931198 -1.2929606 -1.2929120 -1.2928329 -1.2924068 -1.2923135 -1.2921789 -1.2920381 -1.2911603 -1.2911266 -0.2704554 -0.1808176 0.1081205 0.1450328 0.1783151 0.2141975 0.2370029 0.2616171 0.2923074 0.3113084 0.3376777 0.3425761 0.3643819 0.3658369 0.4310233 0.4605223 0.5155895 0.5640209 0.7216882 0.8023067 0.8110665 0.8507915 0.8791482 0.9595821 1.0196038 1.0318790 1.0919764 1.1366895 1.1504249 1.2017814 1.2125149 1.3031951 1.3324834 1.3962288 1.4726955 1.5257535 1.5789867 1.6046111 1.6061083 1.6548310 1.7410753 1.8830685 1.9019610 1.9057897 1.9379675 1.9469223 1.9838164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.28000 0.26667 397 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991606 -3.4997779 -3.4970102 -3.4963462 -3.4936234 -3.4917696 -3.4910265 -2.6570136 -2.6569025 -2.6568998 -2.6567748 -2.6543545 -2.6541995 -1.2931195 -1.2929527 -1.2929050 -1.2928448 -1.2923941 -1.2923342 -1.2921980 -1.2920713 -1.2911797 -1.2911300 -0.2656252 -0.1884157 0.1056757 0.1396523 0.1911537 0.2166283 0.2351712 0.2614066 0.2915034 0.3127492 0.3387850 0.3468461 0.3655459 0.3657801 0.4248397 0.4608957 0.5073830 0.5800000 0.7114716 0.7929423 0.8152283 0.8543371 0.8790675 0.9505753 0.9922470 1.0380082 1.1070769 1.1364931 1.1733080 1.1897807 1.2023005 1.2855702 1.3477359 1.4307702 1.4727166 1.5255486 1.5818916 1.6151711 1.6336830 1.6409228 1.7535047 1.8447090 1.8725745 1.8958229 1.9300781 1.9565473 1.9837195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.33333 398 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991606 -3.4997778 -3.4970102 -3.4963456 -3.4936232 -3.4917698 -3.4910263 -2.6570131 -2.6569025 -2.6568995 -2.6567751 -2.6543529 -2.6542008 -1.2931072 -1.2929446 -1.2929027 -1.2928442 -1.2923741 -1.2923146 -1.2921873 -1.2920925 -1.2911645 -1.2911346 -0.2600287 -0.1966090 0.1052546 0.1339381 0.2025829 0.2192208 0.2327291 0.2612802 0.2890563 0.3160232 0.3402606 0.3492042 0.3653543 0.3657693 0.4261986 0.4610001 0.4985546 0.5892693 0.7014903 0.7969007 0.7983931 0.8825927 0.8833937 0.9393883 0.9586285 1.0442678 1.1053437 1.1157454 1.1770097 1.1991418 1.2348026 1.2700895 1.3660888 1.4288193 1.4698982 1.5442875 1.5955932 1.6046735 1.6379608 1.6719764 1.7633394 1.8047133 1.8326092 1.8853057 1.9352746 1.9560687 1.9786322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.28000 0.40000 399 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991606 -3.4997774 -3.4970098 -3.4963458 -3.4936237 -3.4917701 -3.4910261 -2.6570129 -2.6569027 -2.6568994 -2.6567755 -2.6543517 -2.6542019 -1.2930756 -1.2929618 -1.2929016 -1.2928457 -1.2923499 -1.2923056 -1.2921763 -1.2921231 -1.2911553 -1.2911186 -0.2544941 -0.2041401 0.1063170 0.1286899 0.2119343 0.2215150 0.2296265 0.2612333 0.2864514 0.3192467 0.3420780 0.3496525 0.3638053 0.3657152 0.4336268 0.4600573 0.4920122 0.5872695 0.7027065 0.7763359 0.8129216 0.8872907 0.9104913 0.9212478 0.9415962 1.0480273 1.0760029 1.0982419 1.1980892 1.2117837 1.2511314 1.2820549 1.3646224 1.4063903 1.4780970 1.5664326 1.6017883 1.6229288 1.6409926 1.6871084 1.7400487 1.7765161 1.8106273 1.9089659 1.9280062 1.9431446 1.9745821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 903.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.199 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.28000 0.46667 400 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991801 -5.0991605 -3.4997773 -3.4970105 -3.4963458 -3.4936234 -3.4917695 -3.4910264 -2.6570126 -2.6569028 -2.6568996 -2.6567757 -2.6543510 -2.6542027 -1.2930771 -1.2929658 -1.2928982 -1.2928463 -1.2923315 -1.2923241 -1.2921790 -1.2921224 -1.2911528 -1.2911163 -0.2506679 -0.2090469 0.1077014 0.1251883 0.2188687 0.2226246 0.2261429 0.2612352 0.2848167 0.3211695 0.3438419 0.3488444 0.3625046 0.3656859 0.4416640 0.4575755 0.4890328 0.5812340 0.7111271 0.7604523 0.8291090 0.8836461 0.9025500 0.9179218 0.9610514 1.0294141 1.0622969 1.0923326 1.2045266 1.2275643 1.2540283 1.3034486 1.3577686 1.3832675 1.4862639 1.5880658 1.6107308 1.6332908 1.6424112 1.6770050 1.7396724 1.7435190 1.8153664 1.8838585 1.9391898 1.9560499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.00000 401 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991780 -5.0991617 -3.4996399 -3.4967526 -3.4966104 -3.4937658 -3.4917099 -3.4910818 -2.6570211 -2.6569246 -2.6568903 -2.6567827 -2.6543440 -2.6542054 -1.2930791 -1.2929166 -1.2928935 -1.2928514 -1.2924569 -1.2923498 -1.2921415 -1.2920358 -1.2911489 -1.2910690 -0.2636753 -0.1685331 0.1297974 0.1364866 0.1418642 0.2153407 0.2423635 0.2681110 0.2823861 0.3114288 0.3309590 0.3338632 0.3605372 0.3621630 0.4482823 0.4595132 0.4763220 0.5493463 0.7357503 0.7543682 0.8565312 0.8884337 0.9207818 0.9479838 0.9677704 1.0466857 1.0827531 1.1234861 1.2157860 1.2260983 1.2290646 1.2569115 1.3368649 1.4223054 1.4583573 1.5064465 1.5093656 1.5882062 1.6845744 1.7347378 1.7446965 1.8350219 1.8569639 1.8683391 1.9601572 1.9858761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 657.596 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.06667 402 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991781 -5.0991617 -3.4996400 -3.4967526 -3.4966107 -3.4937659 -3.4917090 -3.4910831 -2.6570210 -2.6569247 -2.6568905 -2.6567827 -2.6543433 -2.6542061 -1.2930834 -1.2929267 -1.2929046 -1.2928508 -1.2924669 -1.2923536 -1.2921486 -1.2920290 -1.2911215 -1.2911044 -0.2629506 -0.1696118 0.1202803 0.1397364 0.1485842 0.2157643 0.2420795 0.2679983 0.2831786 0.3101492 0.3323449 0.3341707 0.3605075 0.3624814 0.4393631 0.4612713 0.4859581 0.5479657 0.7280616 0.7669039 0.8517046 0.8799725 0.8988644 0.9662659 0.9732855 1.0580382 1.0815040 1.1176045 1.1866449 1.2305027 1.2490359 1.2713293 1.3349664 1.3852689 1.4873210 1.5051710 1.5307787 1.5862513 1.6579529 1.7286821 1.7795348 1.8199580 1.8388908 1.8938250 1.9701173 1.9881959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.13333 403 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991781 -5.0991617 -3.4996397 -3.4967525 -3.4966108 -3.4937653 -3.4917087 -3.4910832 -2.6570207 -2.6569247 -2.6568907 -2.6567827 -2.6543424 -2.6542067 -1.2930700 -1.2929342 -1.2929092 -1.2928648 -1.2924422 -1.2923533 -1.2921499 -1.2920383 -1.2911190 -1.2910874 -0.2608087 -0.1727596 0.1101336 0.1366534 0.1631203 0.2169958 0.2412297 0.2677262 0.2851867 0.3074176 0.3340394 0.3363755 0.3604572 0.3633269 0.4275465 0.4623742 0.5032382 0.5452672 0.7192369 0.7882937 0.8339026 0.8547796 0.8870089 0.9705411 0.9925743 1.0661853 1.0915685 1.1134029 1.1676761 1.2293625 1.2468924 1.3068754 1.3387848 1.3424439 1.5066223 1.5186169 1.5666914 1.5837431 1.6324034 1.7163161 1.7808834 1.8268337 1.8528680 1.9045239 1.9765120 1.9806242 1.9968791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.32000 0.20000 404 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991781 -5.0991617 -3.4996397 -3.4967523 -3.4966107 -3.4937656 -3.4917088 -3.4910838 -2.6570205 -2.6569246 -2.6568908 -2.6567832 -2.6543413 -2.6542079 -1.2930671 -1.2929391 -1.2929146 -1.2928676 -1.2924305 -1.2923373 -1.2921593 -1.2920542 -1.2911268 -1.2910971 -0.2573552 -0.1777077 0.1025123 0.1317466 0.1776538 0.2189152 0.2398140 0.2674169 0.2872438 0.3051163 0.3349112 0.3397094 0.3603973 0.3641463 0.4202173 0.4634447 0.5149162 0.5480203 0.7123499 0.8024548 0.8055362 0.8429427 0.8865166 0.9656206 0.9922643 1.0652810 1.1024437 1.1366168 1.1680327 1.2189877 1.2321565 1.2908715 1.3359814 1.3812969 1.4900955 1.5483119 1.5764241 1.6017490 1.6401102 1.6970675 1.7611173 1.8430944 1.8799914 1.9087660 1.9369454 1.9496494 1.9872756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 894.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.241 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.32000 0.26667 405 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991781 -5.0991617 -3.4996396 -3.4967529 -3.4966107 -3.4937656 -3.4917094 -3.4910840 -2.6570201 -2.6569246 -2.6568910 -2.6567837 -2.6543399 -2.6542097 -1.2930629 -1.2929387 -1.2929240 -1.2928661 -1.2924110 -1.2923556 -1.2921817 -1.2920667 -1.2911479 -1.2910990 -0.2527994 -0.1839957 0.0976706 0.1257573 0.1909603 0.2213450 0.2378397 0.2671536 0.2876201 0.3049440 0.3358686 0.3419513 0.3603324 0.3639254 0.4199710 0.4648262 0.5134431 0.5620683 0.7036041 0.7835904 0.7903259 0.8638405 0.8896105 0.9535373 0.9670683 1.0845707 1.1103467 1.1450229 1.1908920 1.2018655 1.2164883 1.2655024 1.3549676 1.4277636 1.4570954 1.5741406 1.5992845 1.6068681 1.6502735 1.6850865 1.7722891 1.8471589 1.8489575 1.8776848 1.9286078 1.9543303 1.9724367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.32000 0.33333 406 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991781 -5.0991617 -3.4996390 -3.4967529 -3.4966109 -3.4937659 -3.4917098 -3.4910842 -2.6570196 -2.6569246 -2.6568911 -2.6567841 -2.6543385 -2.6542109 -1.2930482 -1.2929245 -1.2929227 -1.2928750 -1.2923765 -1.2923470 -1.2921759 -1.2920944 -1.2911357 -1.2911055 -0.2475339 -0.1909293 0.0954840 0.1194037 0.2022187 0.2240174 0.2353517 0.2669881 0.2859186 0.3070450 0.3368880 0.3425159 0.3602578 0.3624830 0.4266691 0.4665112 0.5069449 0.5768998 0.6917554 0.7684007 0.7799275 0.8911944 0.8966699 0.9266518 0.9517789 1.0964991 1.1260594 1.1375038 1.1692969 1.2024827 1.2340583 1.2615781 1.3630239 1.4276511 1.4742544 1.5935484 1.5953328 1.6392194 1.6558994 1.6799491 1.7794178 1.8088722 1.8394917 1.8608759 1.9170488 1.9272034 1.9767106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.32000 0.40000 407 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991781 -5.0991617 -3.4996391 -3.4967533 -3.4966110 -3.4937667 -3.4917099 -3.4910845 -2.6570195 -2.6569246 -2.6568916 -2.6567846 -2.6543377 -2.6542118 -1.2930503 -1.2929432 -1.2929150 -1.2928836 -1.2923633 -1.2923468 -1.2921792 -1.2921258 -1.2911341 -1.2910982 -0.2423355 -0.1974380 0.0954843 0.1135335 0.2108712 0.2264176 0.2325626 0.2669320 0.2835953 0.3097330 0.3378970 0.3416384 0.3601682 0.3610032 0.4366255 0.4681584 0.5009451 0.5837720 0.6852132 0.7489322 0.7882851 0.8790199 0.9068686 0.9302813 0.9484242 1.0796709 1.1197401 1.1443368 1.1840653 1.1944075 1.2256211 1.2929472 1.3482011 1.4201341 1.5057639 1.5998767 1.6097376 1.6588858 1.6699500 1.6790858 1.7438522 1.7807385 1.8244820 1.8827517 1.9011290 1.9283062 1.9393176 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.46667 408 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991781 -5.0991617 -3.4996391 -3.4967533 -3.4966109 -3.4937663 -3.4917092 -3.4910845 -2.6570193 -2.6569246 -2.6568917 -2.6567847 -2.6543371 -2.6542122 -1.2930472 -1.2929465 -1.2929159 -1.2928844 -1.2923506 -1.2923453 -1.2921799 -1.2921225 -1.2911309 -1.2910941 -0.2387411 -0.2017510 0.0965474 0.1094873 0.2162055 0.2276301 0.2303883 0.2669446 0.2820345 0.3115104 0.3389286 0.3401964 0.3600457 0.3603201 0.4441833 0.4690680 0.4976581 0.5831819 0.6873249 0.7346662 0.8022050 0.8550255 0.9121648 0.9278626 0.9745774 1.0465215 1.1196478 1.1508105 1.1894133 1.2008758 1.2270656 1.2882565 1.3647973 1.3993092 1.5286264 1.6139779 1.6275476 1.6573110 1.6676976 1.6727371 1.7348873 1.7713502 1.8102462 1.8661549 1.8974724 1.9101312 1.9856290 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.048 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.00000 409 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991760 -5.0991630 -3.4994544 -3.4971593 -3.4962127 -3.4939536 -3.4916451 -3.4911470 -2.6570251 -2.6569487 -2.6568783 -2.6567928 -2.6543278 -2.6542180 -1.2930453 -1.2929512 -1.2929221 -1.2928902 -1.2924743 -1.2923974 -1.2921281 -1.2920345 -1.2911245 -1.2910803 -0.2492040 -0.1698765 0.1138220 0.1286901 0.1535278 0.2210455 0.2456569 0.2742976 0.2754178 0.3055336 0.3319314 0.3324154 0.3553097 0.3616699 0.4327604 0.4440233 0.4764334 0.5443153 0.7463681 0.7500518 0.8429572 0.8902225 0.9269046 0.9413377 0.9662100 1.0440000 1.1137285 1.1235581 1.2097228 1.2131097 1.2444555 1.3065666 1.3172759 1.4165871 1.4794072 1.5057271 1.5646821 1.6197564 1.6712705 1.7219763 1.7597560 1.7744499 1.8691375 1.8845215 1.9479737 1.9982142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2348.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 639.143 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.896 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.06667 410 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991760 -5.0991630 -3.4994549 -3.4971591 -3.4962130 -3.4939540 -3.4916438 -3.4911463 -2.6570253 -2.6569486 -2.6568785 -2.6567929 -2.6543274 -2.6542181 -1.2930465 -1.2929586 -1.2929220 -1.2928961 -1.2924742 -1.2923860 -1.2921359 -1.2920550 -1.2911098 -1.2910720 -0.2485351 -0.1706370 0.1095484 0.1273847 0.1589136 0.2214406 0.2453723 0.2740294 0.2763835 0.3046440 0.3316590 0.3335889 0.3552861 0.3619045 0.4247034 0.4524555 0.4800396 0.5434345 0.7293893 0.7701467 0.8356275 0.8868860 0.9094175 0.9483060 0.9727986 1.0580284 1.0908686 1.1379405 1.1885068 1.2348748 1.2576843 1.3049885 1.3159411 1.3927977 1.4793208 1.5356807 1.5626024 1.6076619 1.6671179 1.7472395 1.7598831 1.7753236 1.8431653 1.8850374 1.9680510 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.024 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.13333 411 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991760 -5.0991630 -3.4994550 -3.4971589 -3.4962129 -3.4939533 -3.4916440 -3.4911469 -2.6570249 -2.6569486 -2.6568786 -2.6567928 -2.6543268 -2.6542188 -1.2930240 -1.2929585 -1.2929156 -1.2928868 -1.2924758 -1.2923862 -1.2921455 -1.2920532 -1.2911023 -1.2910817 -0.2465611 -0.1728834 0.1011431 0.1236647 0.1705194 0.2225800 0.2445510 0.2736971 0.2785790 0.3024498 0.3318300 0.3354434 0.3552313 0.3622662 0.4167930 0.4603801 0.4920903 0.5411073 0.7150249 0.7890956 0.8213811 0.8651043 0.8965600 0.9645231 0.9753733 1.0493621 1.1033002 1.1483147 1.1771225 1.2374009 1.2890275 1.3010317 1.3205908 1.3540269 1.4928475 1.5328119 1.5863015 1.6081677 1.6693242 1.7505479 1.7652329 1.8037003 1.8135865 1.8753907 1.9677010 1.9931297 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.349 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.36000 0.20000 412 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991761 -5.0991630 -3.4994546 -3.4971588 -3.4962127 -3.4939533 -3.4916444 -3.4911473 -2.6570244 -2.6569485 -2.6568787 -2.6567932 -2.6543259 -2.6542199 -1.2930241 -1.2929371 -1.2929150 -1.2928849 -1.2924388 -1.2923821 -1.2921511 -1.2920807 -1.2911113 -1.2910862 -0.2433872 -0.1764934 0.0931367 0.1180826 0.1834224 0.2243378 0.2432615 0.2733803 0.2811616 0.3000314 0.3323492 0.3368621 0.3551576 0.3618589 0.4150708 0.4646525 0.5087149 0.5392210 0.7046593 0.7834554 0.8090274 0.8540714 0.8975559 0.9621249 0.9725670 1.0407665 1.1277382 1.1630230 1.1822288 1.2272919 1.2773093 1.2861007 1.3472658 1.3604083 1.4755020 1.5382524 1.6123534 1.6264745 1.6839006 1.7332479 1.7653796 1.7973451 1.8318008 1.8820537 1.9249660 1.9608612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.36000 0.26667 413 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991761 -5.0991630 -3.4994537 -3.4971588 -3.4962127 -3.4939535 -3.4916445 -3.4911469 -2.6570240 -2.6569485 -2.6568788 -2.6567937 -2.6543246 -2.6542211 -1.2930062 -1.2929375 -1.2929183 -1.2928843 -1.2924154 -1.2923665 -1.2921606 -1.2920807 -1.2911009 -1.2910873 -0.2392175 -0.1812134 0.0871845 0.1113928 0.1954295 0.2265090 0.2416040 0.2731016 0.2828204 0.2987506 0.3330102 0.3371017 0.3550724 0.3603845 0.4204269 0.4679753 0.5178559 0.5458157 0.6960478 0.7627372 0.7847899 0.8771606 0.9008757 0.9350310 0.9651818 1.0634602 1.1311225 1.1717316 1.2037502 1.2167926 1.2470394 1.2731390 1.3585254 1.4107612 1.4433864 1.5730205 1.6192790 1.6353902 1.6981689 1.7229170 1.7828076 1.7900634 1.8157127 1.8775097 1.8991163 1.9562050 1.9853655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.36000 0.33333 414 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991761 -5.0991630 -3.4994535 -3.4971592 -3.4962132 -3.4939538 -3.4916449 -3.4911475 -2.6570237 -2.6569485 -2.6568791 -2.6567940 -2.6543237 -2.6542221 -1.2930080 -1.2929393 -1.2929250 -1.2928814 -1.2923972 -1.2923729 -1.2921727 -1.2921015 -1.2911085 -1.2910851 -0.2344229 -0.1865830 0.0837783 0.1044275 0.2054664 0.2287059 0.2397888 0.2729086 0.2824616 0.2995211 0.3335494 0.3361390 0.3550052 0.3587397 0.4307217 0.4714804 0.5155263 0.5622259 0.6854347 0.7421632 0.7691831 0.8812405 0.9102730 0.9246129 0.9570328 1.0940538 1.1286638 1.1673296 1.1812136 1.2180238 1.2504785 1.2791053 1.3475438 1.4321580 1.4675975 1.5999342 1.6128727 1.6499439 1.7010888 1.7213443 1.7732714 1.7781684 1.8211468 1.8571977 1.8801584 1.9382777 1.9799212 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.36000 0.40000 415 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991761 -5.0991630 -3.4994535 -3.4971599 -3.4962128 -3.4939540 -3.4916445 -3.4911478 -2.6570235 -2.6569482 -2.6568798 -2.6567943 -2.6543229 -2.6542226 -1.2930077 -1.2929458 -1.2929118 -1.2929001 -1.2923826 -1.2923648 -1.2921785 -1.2921238 -1.2911083 -1.2910715 -0.2297120 -0.1917748 0.0828103 0.0981019 0.2129560 0.2301785 0.2383328 0.2728461 0.2808645 0.3014282 0.3332947 0.3351785 0.3549707 0.3576649 0.4418272 0.4753501 0.5109784 0.5763416 0.6742890 0.7244906 0.7689162 0.8516072 0.9176549 0.9450063 0.9594490 1.0957029 1.1338869 1.1585868 1.1777501 1.2131374 1.2396131 1.2928233 1.3433200 1.4364200 1.5164426 1.5914826 1.6454084 1.6533412 1.6914945 1.7172548 1.7537592 1.7637905 1.8234690 1.8399488 1.8878208 1.9135613 1.9533101 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1222.195 Mflops Seclr4(Backtransform (CPU)) : 0.030 227.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.36000 0.46667 416 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991761 -5.0991630 -3.4994536 -3.4971595 -3.4962134 -3.4939541 -3.4916443 -3.4911481 -2.6570235 -2.6569484 -2.6568800 -2.6567946 -2.6543227 -2.6542232 -1.2930066 -1.2929533 -1.2929190 -1.2929066 -1.2923984 -1.2923707 -1.2921801 -1.2921400 -1.2911083 -1.2910828 -0.2264637 -0.1952981 0.0834132 0.0937462 0.2172802 0.2303378 0.2378171 0.2728838 0.2795684 0.3028645 0.3323222 0.3351317 0.3549707 0.3571919 0.4489505 0.4784962 0.5079518 0.5827268 0.6692488 0.7125753 0.7781147 0.8265895 0.9248507 0.9379396 0.9910152 1.0648773 1.1439014 1.1727827 1.1776368 1.2089876 1.2365266 1.2665552 1.3811689 1.4181785 1.5583503 1.6096103 1.6300861 1.6467855 1.6832835 1.7139694 1.7496872 1.7727798 1.8191715 1.8374519 1.8487527 1.8989530 1.9971272 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.819 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.40000 0.00000 417 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992246 -3.4975580 -3.4958225 -3.4941840 -3.4915764 -3.4912147 -2.6570260 -2.6569706 -2.6568656 -2.6568037 -2.6543113 -2.6542317 -1.2929981 -1.2929767 -1.2929486 -1.2928743 -1.2924889 -1.2924272 -1.2921172 -1.2920486 -1.2911030 -1.2910703 -0.2341508 -0.1740905 0.1022860 0.1169439 0.1705067 0.2250043 0.2490290 0.2680078 0.2801901 0.3000718 0.3319356 0.3326471 0.3509382 0.3600675 0.4209364 0.4266624 0.4836712 0.5364220 0.7445767 0.7657154 0.8234204 0.8991638 0.9025997 0.9646837 0.9664916 1.0439614 1.0966914 1.1239990 1.2023251 1.2502725 1.2542593 1.3085593 1.3543474 1.4067994 1.4994653 1.5171770 1.6053927 1.6145017 1.6720367 1.6880992 1.7462542 1.7636789 1.8852847 1.9066083 1.9444632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2609.835 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 614.079 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.206 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.40000 0.06667 418 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992252 -3.4975579 -3.4958227 -3.4941836 -3.4915749 -3.4912139 -2.6570259 -2.6569705 -2.6568657 -2.6568038 -2.6543109 -2.6542316 -1.2929990 -1.2929782 -1.2929500 -1.2928860 -1.2924795 -1.2924216 -1.2921199 -1.2920593 -1.2910900 -1.2910587 -0.2335598 -0.1745252 0.0993204 0.1154297 0.1740634 0.2253885 0.2488000 0.2688410 0.2801087 0.2994909 0.3311398 0.3335937 0.3509058 0.3599843 0.4144786 0.4366336 0.4855695 0.5361984 0.7315638 0.7779131 0.8181195 0.9010471 0.9031615 0.9448174 0.9727951 1.0535507 1.0787816 1.1461858 1.1999537 1.2513095 1.2639595 1.3093381 1.3543537 1.3952774 1.4771661 1.5518902 1.5695409 1.6398115 1.6742144 1.7046220 1.7474522 1.7671173 1.8700691 1.8836695 1.9751387 1.9852611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.010 652.438 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.40000 0.13333 419 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992250 -3.4975576 -3.4958226 -3.4941829 -3.4915751 -3.4912144 -2.6570255 -2.6569704 -2.6568659 -2.6568036 -2.6543105 -2.6542321 -1.2929873 -1.2929570 -1.2929415 -1.2928758 -1.2924662 -1.2924091 -1.2921321 -1.2920673 -1.2910874 -1.2910646 -0.2318205 -0.1758330 0.0923656 0.1111738 0.1827067 0.2264623 0.2482024 0.2710483 0.2798951 0.2979499 0.3304834 0.3343895 0.3508247 0.3593445 0.4115125 0.4495086 0.4920546 0.5355122 0.7145806 0.7790507 0.8204121 0.8821249 0.9055604 0.9440457 0.9726463 1.0234909 1.1088924 1.1630038 1.2023395 1.2463564 1.2944615 1.3103857 1.3514385 1.3665605 1.4770343 1.5161137 1.6052428 1.6597075 1.6816360 1.7214963 1.7532590 1.7867799 1.8343222 1.8664971 1.9396406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.030 220.631 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.40000 0.20000 420 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992246 -3.4975580 -3.4958223 -3.4941832 -3.4915755 -3.4912143 -2.6570253 -2.6569704 -2.6568660 -2.6568040 -2.6543097 -2.6542329 -1.2929793 -1.2929510 -1.2929432 -1.2928852 -1.2924625 -1.2924012 -1.2921331 -1.2920788 -1.2910823 -1.2910713 -0.2290390 -0.1780055 0.0845628 0.1049099 0.1931048 0.2280271 0.2473960 0.2738572 0.2796375 0.2959850 0.3302595 0.3342353 0.3507151 0.3578370 0.4152977 0.4600882 0.5043283 0.5345540 0.7007623 0.7609315 0.8191497 0.8708339 0.9080256 0.9413623 0.9703575 1.0118319 1.1277065 1.1818296 1.2098281 1.2441322 1.2842708 1.3352460 1.3469023 1.3586523 1.4599489 1.5139288 1.6312668 1.6735718 1.7004896 1.7249519 1.7547554 1.7984246 1.8340678 1.8531182 1.8995411 1.9814577 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2635.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2156.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 790.589 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.26667 421 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992247 -3.4975579 -3.4958227 -3.4941835 -3.4915759 -3.4912152 -2.6570251 -2.6569704 -2.6568663 -2.6568046 -2.6543090 -2.6542339 -1.2929839 -1.2929509 -1.2929460 -1.2928905 -1.2924548 -1.2923962 -1.2921592 -1.2921066 -1.2910920 -1.2910778 -0.2254136 -0.1809721 0.0779214 0.0975884 0.2030387 0.2297756 0.2465400 0.2761643 0.2794956 0.2944118 0.3303308 0.3329208 0.3506101 0.3561061 0.4248019 0.4677059 0.5189980 0.5358513 0.6901395 0.7393757 0.7919576 0.8815078 0.9111506 0.9253400 0.9665876 1.0345815 1.1279079 1.1823025 1.2342247 1.2442008 1.2540994 1.3276571 1.3567842 1.3898174 1.4423340 1.5466225 1.6322781 1.6716068 1.7061672 1.7468756 1.7513246 1.7998807 1.8222747 1.8497976 1.9019174 1.9457715 1.9835988 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.40000 0.33333 422 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992240 -3.4975582 -3.4958228 -3.4941838 -3.4915759 -3.4912149 -2.6570248 -2.6569701 -2.6568669 -2.6568049 -2.6543082 -2.6542344 -1.2929826 -1.2929532 -1.2929507 -1.2928973 -1.2924304 -1.2923769 -1.2921691 -1.2921116 -1.2910954 -1.2910701 -0.2212869 -0.1845112 0.0734226 0.0901947 0.2113483 0.2312922 0.2458467 0.2770957 0.2793954 0.2940702 0.3303907 0.3309586 0.3505299 0.3548696 0.4372379 0.4738513 0.5233117 0.5491527 0.6802742 0.7190840 0.7681527 0.8567452 0.9230949 0.9416206 0.9611041 1.0677753 1.1254996 1.1671368 1.1960572 1.2540634 1.2810295 1.3198028 1.3364996 1.4308840 1.4651404 1.5853870 1.6119460 1.6713556 1.6996162 1.7332679 1.7597100 1.7975717 1.8066465 1.8703621 1.8815824 1.9271376 1.9953430 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2156.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.40000 0.40000 423 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992235 -3.4975582 -3.4958228 -3.4941837 -3.4915756 -3.4912153 -2.6570243 -2.6569700 -2.6568670 -2.6568051 -2.6543077 -2.6542350 -1.2929757 -1.2929535 -1.2929382 -1.2928896 -1.2924051 -1.2923815 -1.2921667 -1.2921230 -1.2910928 -1.2910551 -0.2172768 -0.1880925 0.0713538 0.0837106 0.2174612 0.2320812 0.2455551 0.2770704 0.2789267 0.2948904 0.3285636 0.3308543 0.3504873 0.3542198 0.4487469 0.4794435 0.5216708 0.5668566 0.6682635 0.7033578 0.7579285 0.8247820 0.9299448 0.9542291 0.9773055 1.0966069 1.1215877 1.1502338 1.1674356 1.2541708 1.2699232 1.3155920 1.3568998 1.4500316 1.5111259 1.5940936 1.6191104 1.6722674 1.6878600 1.6993317 1.7509822 1.7904360 1.8174223 1.8432087 1.8828315 1.9336995 1.9862331 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) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 668.367 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.46667 424 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991740 -5.0991645 -3.4992235 -3.4975581 -3.4958225 -3.4941837 -3.4915754 -3.4912151 -2.6570242 -2.6569699 -2.6568673 -2.6568052 -2.6543076 -2.6542353 -1.2929669 -1.2929563 -1.2929133 -1.2928910 -1.2924061 -1.2923781 -1.2921738 -1.2921348 -1.2910793 -1.2910650 -0.2145350 -0.1906112 0.0712163 0.0793946 0.2208908 0.2321076 0.2455971 0.2767925 0.2785052 0.2957563 0.3272169 0.3309804 0.3504673 0.3539619 0.4554577 0.4834896 0.5202515 0.5787227 0.6582243 0.6944456 0.7601668 0.8010961 0.9370851 0.9469794 1.0102352 1.0832590 1.1319371 1.1527145 1.1564274 1.2257074 1.2758715 1.3027548 1.4010874 1.4377486 1.5590222 1.5955159 1.6203051 1.6513739 1.6805892 1.7015669 1.7343782 1.7835031 1.8209644 1.8447312 1.8539439 1.9393884 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.44000 0.00000 425 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989543 -3.4979427 -3.4954462 -3.4944511 -3.4915041 -3.4912854 -2.6570225 -2.6569894 -2.6568529 -2.6568153 -2.6542946 -2.6542463 -1.2929710 -1.2929597 -1.2929586 -1.2928849 -1.2924467 -1.2924379 -1.2921100 -1.2920723 -1.2910877 -1.2910619 -0.2190833 -0.1814958 0.0960878 0.1067232 0.1875535 0.2242418 0.2522697 0.2617139 0.2851778 0.2955004 0.3321741 0.3331442 0.3484128 0.3567700 0.4127662 0.4144050 0.4930249 0.5263319 0.7487014 0.7757023 0.8132236 0.8719053 0.9174092 0.9600181 0.9897818 1.0482109 1.0764609 1.1064802 1.2051924 1.2465961 1.2911101 1.3373182 1.3605650 1.4264758 1.5188264 1.5408924 1.5759576 1.5972425 1.6363934 1.6963720 1.7392668 1.7933268 1.9150565 1.9195833 1.9581340 1.9853843 1.9939178 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 916.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.44000 0.06667 426 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989544 -3.4979430 -3.4954459 -3.4944521 -3.4915035 -3.4912845 -2.6570228 -2.6569894 -2.6568528 -2.6568154 -2.6542942 -2.6542462 -1.2929720 -1.2929694 -1.2929597 -1.2928838 -1.2924662 -1.2924408 -1.2921100 -1.2920730 -1.2910726 -1.2910475 -0.2186015 -0.1816265 0.0936340 0.1049980 0.1900470 0.2247702 0.2522032 0.2625299 0.2850597 0.2951468 0.3313489 0.3334625 0.3483277 0.3562907 0.4092893 0.4231487 0.4944062 0.5266748 0.7375376 0.7751203 0.8176071 0.8801499 0.9167868 0.9557320 0.9714398 1.0352038 1.0834786 1.1350631 1.2033419 1.2457555 1.2975384 1.3374674 1.3648889 1.4172431 1.4922573 1.5395006 1.5732843 1.6119320 1.6641516 1.6985078 1.7425130 1.7958777 1.8835934 1.9198496 1.9577505 1.9793648 1.9965605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.894 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.13333 427 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989540 -3.4979427 -3.4954457 -3.4944519 -3.4915036 -3.4912850 -2.6570226 -2.6569893 -2.6568529 -2.6568153 -2.6542940 -2.6542463 -1.2929731 -1.2929659 -1.2929367 -1.2928848 -1.2924568 -1.2924312 -1.2921090 -1.2920791 -1.2910676 -1.2910448 -0.2171908 -0.1820437 0.0874267 0.1002132 0.1963577 0.2261651 0.2521106 0.2646783 0.2847411 0.2941721 0.3301027 0.3331903 0.3481413 0.3549535 0.4115182 0.4358803 0.4988443 0.5276475 0.7192614 0.7607940 0.8335842 0.8884398 0.9121611 0.9412043 0.9639552 0.9978022 1.1186104 1.1622777 1.2060123 1.2500460 1.3128400 1.3361014 1.3662217 1.3982834 1.4805442 1.4944993 1.5888296 1.6498286 1.6799076 1.7264847 1.7532781 1.8040422 1.8441234 1.9064456 1.9163515 1.9967250 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) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.44000 0.20000 428 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989541 -3.4979432 -3.4954459 -3.4944521 -3.4915041 -3.4912852 -2.6570224 -2.6569892 -2.6568534 -2.6568157 -2.6542936 -2.6542470 -1.2929759 -1.2929675 -1.2929388 -1.2928901 -1.2924584 -1.2924327 -1.2921249 -1.2920930 -1.2910689 -1.2910619 -0.2149581 -0.1828104 0.0797399 0.0933502 0.2042205 0.2280190 0.2521271 0.2674884 0.2842912 0.2928256 0.3290289 0.3318999 0.3479345 0.3533020 0.4197049 0.4495086 0.5071414 0.5291477 0.7023975 0.7402446 0.8338469 0.8811616 0.9132668 0.9359565 0.9636292 0.9845741 1.1318339 1.1737155 1.2245303 1.2705370 1.3033495 1.3445470 1.3547720 1.3947523 1.4593609 1.4954034 1.5934047 1.6648527 1.6938206 1.7531775 1.7735393 1.8178409 1.8253212 1.8801996 1.8904147 1.9853157 1.9944406 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 629.411 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.972 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.44000 0.26667 429 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989537 -3.4979429 -3.4954456 -3.4944519 -3.4915044 -3.4912854 -2.6570221 -2.6569890 -2.6568536 -2.6568160 -2.6542930 -2.6542474 -1.2929706 -1.2929602 -1.2929327 -1.2928885 -1.2924565 -1.2923974 -1.2921469 -1.2921135 -1.2910742 -1.2910631 -0.2120943 -0.1839877 0.0724878 0.0855955 0.2118326 0.2299069 0.2522873 0.2701775 0.2838153 0.2915466 0.3282535 0.3298081 0.3477639 0.3520037 0.4319729 0.4617445 0.5195948 0.5315179 0.6885370 0.7192528 0.8052111 0.8648053 0.9265135 0.9353520 0.9639526 1.0064930 1.1282116 1.1663189 1.2548923 1.2654977 1.2988416 1.3296707 1.3770620 1.3956560 1.4560129 1.5239592 1.5966990 1.6493578 1.6932858 1.7525244 1.7918078 1.8231279 1.8438424 1.8702700 1.8924844 1.9411800 1.9680983 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2177.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.010 684.513 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.44000 0.33333 430 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989534 -3.4979430 -3.4954454 -3.4944525 -3.4915046 -3.4912852 -2.6570222 -2.6569888 -2.6568540 -2.6568164 -2.6542927 -2.6542481 -1.2929796 -1.2929556 -1.2929426 -1.2928984 -1.2924449 -1.2924092 -1.2921596 -1.2921333 -1.2910906 -1.2910626 -0.2089032 -0.1855656 0.0668892 0.0780795 0.2181791 0.2314626 0.2525795 0.2720351 0.2833955 0.2907794 0.3274303 0.3277949 0.3476445 0.3512393 0.4455444 0.4714960 0.5294134 0.5407123 0.6771385 0.7000935 0.7759775 0.8319414 0.9357023 0.9587584 0.9658200 1.0402539 1.1228641 1.1532166 1.2096133 1.2742311 1.3148073 1.3299438 1.3878799 1.4183469 1.4792620 1.5601102 1.5970183 1.6306996 1.6722616 1.7276117 1.7783779 1.8427195 1.8478178 1.8890487 1.8919541 1.9162721 1.9793440 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1995.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 602.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.44000 0.40000 431 MATRIX SIZE 621 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989536 -3.4979431 -3.4954459 -3.4944524 -3.4915033 -3.4912859 -2.6570220 -2.6569888 -2.6568542 -2.6568167 -2.6542924 -2.6542482 -1.2929826 -1.2929590 -1.2929381 -1.2928986 -1.2924279 -1.2924082 -1.2921603 -1.2921316 -1.2910727 -1.2910389 -0.2058772 -0.1873321 0.0635598 0.0718183 0.2227844 0.2323974 0.2529526 0.2728021 0.2830914 0.2906904 0.3254586 0.3275072 0.3475760 0.3508710 0.4569325 0.4788457 0.5322587 0.5579310 0.6654206 0.6859930 0.7570336 0.8007551 0.9415366 0.9580446 0.9996309 1.0752773 1.1191965 1.1412338 1.1671190 1.2359640 1.3271799 1.3690277 1.3842513 1.4530084 1.5092009 1.5816560 1.5969418 1.6250008 1.6565929 1.7022514 1.7404797 1.8140702 1.8556016 1.8845016 1.8977819 1.9528349 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 623.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.350 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.44000 0.46667 432 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991662 -3.4989525 -3.4979434 -3.4954458 -3.4944528 -3.4915041 -3.4912852 -2.6570215 -2.6569887 -2.6568546 -2.6568167 -2.6542922 -2.6542485 -1.2929669 -1.2929557 -1.2929427 -1.2928807 -1.2924065 -1.2924000 -1.2921603 -1.2921449 -1.2910731 -1.2910503 -0.2038521 -0.1886685 0.0624362 0.0679007 0.2253063 0.2327044 0.2532399 0.2729098 0.2829358 0.2908863 0.3243219 0.3273865 0.3475438 0.3507329 0.4631540 0.4832155 0.5338951 0.5710703 0.6545855 0.6794276 0.7512772 0.7794436 0.9473598 0.9536668 1.0319261 1.0934153 1.1198764 1.1342269 1.1430789 1.2008741 1.3363858 1.3663206 1.4227160 1.4560623 1.5394723 1.5695849 1.6027905 1.6285271 1.6657795 1.6985708 1.7000741 1.7711681 1.8605117 1.8858059 1.9060647 1.9749793 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.024 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.00000 433 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991680 -3.4986465 -3.4983080 -3.4950885 -3.4947547 -3.4914314 -3.4913581 -2.6570156 -2.6570048 -2.6568399 -2.6568271 -2.6542781 -2.6542619 -1.2929760 -1.2929601 -1.2929220 -1.2929034 -1.2924605 -1.2924533 -1.2921001 -1.2920845 -1.2910724 -1.2910608 -0.2047236 -0.1919139 0.0952439 0.0991213 0.2035271 0.2166307 0.2551414 0.2578276 0.2889226 0.2919885 0.3327721 0.3332363 0.3488490 0.3522954 0.4084248 0.4085720 0.5037066 0.5150832 0.7576578 0.7692348 0.8244949 0.8464483 0.9329307 0.9478369 1.0157319 1.0400727 1.0720974 1.0872925 1.2156805 1.2307051 1.3168523 1.3402537 1.3945139 1.4374223 1.5315521 1.5387118 1.5740143 1.5850317 1.6119944 1.6430332 1.8008892 1.8368183 1.8858204 1.9016519 1.9770530 1.9772461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.06667 434 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991679 -3.4986465 -3.4983074 -3.4950883 -3.4947541 -3.4914301 -3.4913568 -2.6570153 -2.6570046 -2.6568397 -2.6568273 -2.6542775 -2.6542616 -1.2929741 -1.2929590 -1.2929082 -1.2928829 -1.2924523 -1.2924350 -1.2920941 -1.2920721 -1.2910489 -1.2910355 -0.2043925 -0.1917858 0.0930784 0.0971816 0.2052011 0.2176200 0.2553544 0.2583812 0.2887789 0.2917741 0.3321205 0.3329781 0.3485926 0.3517842 0.4092300 0.4139261 0.5047829 0.5158463 0.7478022 0.7613985 0.8339855 0.8559881 0.9328223 0.9477228 0.9885516 1.0117090 1.0983292 1.1169346 1.2134810 1.2288454 1.3231779 1.3453808 1.3941728 1.4316299 1.5060310 1.5140501 1.5750548 1.6048624 1.6382994 1.6566696 1.8042521 1.8390145 1.8738356 1.8980537 1.9563633 1.9670361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.13333 435 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991680 -3.4986467 -3.4983078 -3.4950877 -3.4947552 -3.4914309 -3.4913574 -2.6570155 -2.6570044 -2.6568401 -2.6568275 -2.6542776 -2.6542617 -1.2929711 -1.2929653 -1.2929123 -1.2928937 -1.2924534 -1.2924410 -1.2920980 -1.2920918 -1.2910521 -1.2910502 -0.2034358 -0.1914365 0.0873561 0.0919075 0.2094945 0.2201695 0.2559989 0.2598776 0.2883618 0.2911719 0.3306689 0.3318651 0.3480358 0.3506290 0.4159841 0.4242669 0.5081174 0.5181367 0.7290865 0.7433146 0.8518332 0.8719478 0.9296529 0.9467682 0.9569421 0.9747698 1.1328165 1.1492838 1.2165057 1.2333904 1.3346458 1.3520244 1.3907635 1.4152737 1.4791526 1.4880200 1.5695794 1.6133508 1.6801531 1.7048322 1.8112142 1.8431534 1.8465453 1.8854734 1.9328491 1.9550273 1.9983403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 869.945 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.620 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.48000 0.20000 436 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991680 -3.4986467 -3.4983078 -3.4950879 -3.4947553 -3.4914309 -3.4913576 -2.6570155 -2.6570041 -2.6568405 -2.6568279 -2.6542774 -2.6542617 -1.2929851 -1.2929721 -1.2929125 -1.2928979 -1.2924462 -1.2924335 -1.2921142 -1.2921025 -1.2910523 -1.2910517 -0.2019587 -0.1909608 0.0797896 0.0846006 0.2149132 0.2234115 0.2570049 0.2619299 0.2877756 0.2903183 0.3289588 0.3300267 0.3475145 0.3495207 0.4273587 0.4376385 0.5140493 0.5219992 0.7099802 0.7229149 0.8515498 0.8700765 0.9277004 0.9442423 0.9514720 0.9627442 1.1422407 1.1573629 1.2430830 1.2618725 1.3229184 1.3412890 1.3880990 1.4118443 1.4693400 1.4893674 1.5636875 1.6054361 1.7186384 1.7450588 1.8135275 1.8269362 1.8545911 1.8771874 1.9186683 1.9431054 1.9827825 1.9930066 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 687.463 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.48000 0.26667 437 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991680 -3.4986466 -3.4983076 -3.4950879 -3.4947552 -3.4914314 -3.4913578 -2.6570153 -2.6570039 -2.6568408 -2.6568282 -2.6542772 -2.6542620 -1.2929835 -1.2929699 -1.2929137 -1.2928987 -1.2924435 -1.2924161 -1.2921208 -1.2921120 -1.2910697 -1.2910564 -0.2001370 -0.1904981 0.0720744 0.0767013 0.2201626 0.2265656 0.2581754 0.2640528 0.2871391 0.2894236 0.3273439 0.3278934 0.3471554 0.3487697 0.4412532 0.4518075 0.5230165 0.5275993 0.6929198 0.7034250 0.8227097 0.8431319 0.9419171 0.9491506 0.9609522 0.9803397 1.1355376 1.1490368 1.2746184 1.2803674 1.3102985 1.3152983 1.4002036 1.4218204 1.4816789 1.5077986 1.5594290 1.5939005 1.7109159 1.7359574 1.8347279 1.8526108 1.8747637 1.8803012 1.9033563 1.9166854 1.9647172 1.9785179 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) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4049.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2208.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 623.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 350.438 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.48000 0.33333 438 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991680 -3.4986467 -3.4983079 -3.4950884 -3.4947558 -3.4914317 -3.4913583 -2.6570153 -2.6570042 -2.6568412 -2.6568287 -2.6542773 -2.6542623 -1.2929941 -1.2929741 -1.2929212 -1.2929018 -1.2924537 -1.2924244 -1.2921630 -1.2921501 -1.2910694 -1.2910666 -0.1982143 -0.1901929 0.0654990 0.0694542 0.2244965 0.2291501 0.2592732 0.2657754 0.2865734 0.2887061 0.3258598 0.3260979 0.3469341 0.3483497 0.4549998 0.4644070 0.5335405 0.5365452 0.6786049 0.6862771 0.7903738 0.8094488 0.9471043 0.9557433 0.9881289 1.0135079 1.1267191 1.1375476 1.2309329 1.2540768 1.3424397 1.3506549 1.4185396 1.4302207 1.5027429 1.5358676 1.5598903 1.5836755 1.6788898 1.7017833 1.8191613 1.8505998 1.8944691 1.9050145 1.9108657 1.9216540 1.9645542 1.9852382 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) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2187.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 605.388 Mflops Seclr4(Backtransform (CPU)) : 0.010 686.719 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.48000 0.40000 439 MATRIX SIZE 622 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991680 -3.4986461 -3.4983076 -3.4950886 -3.4947553 -3.4914308 -3.4913582 -2.6570150 -2.6570041 -2.6568415 -2.6568288 -2.6542773 -2.6542624 -1.2929758 -1.2929729 -1.2929169 -1.2929036 -1.2924406 -1.2924194 -1.2921539 -1.2921415 -1.2910651 -1.2910538 -0.1965081 -0.1901269 0.0609129 0.0638396 0.2275789 0.2309190 0.2601094 0.2668458 0.2861792 0.2882911 0.3243836 0.3251997 0.3468233 0.3481508 0.4656711 0.4736503 0.5418398 0.5500718 0.6665846 0.6733877 0.7653106 0.7805144 0.9510409 0.9569234 1.0240837 1.0496682 1.1202299 1.1279225 1.1863810 1.2105445 1.3748574 1.3876755 1.4318281 1.4499816 1.5163455 1.5437144 1.5730569 1.5869381 1.6562125 1.6756261 1.7698965 1.7965706 1.9068449 1.9248863 1.9344739 1.9574330 1.9993974 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2024.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 623.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.704 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.48000 0.46667 440 MATRIX SIZE 624 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991680 -3.4986464 -3.4983082 -3.4950884 -3.4947555 -3.4914315 -3.4913580 -2.6570152 -2.6570041 -2.6568416 -2.6568290 -2.6542772 -2.6542626 -1.2929851 -1.2929736 -1.2929154 -1.2929054 -1.2924405 -1.2924302 -1.2921560 -1.2921516 -1.2910640 -1.2910549 -0.1954379 -0.1902159 0.0587075 0.0606510 0.2292068 0.2317759 0.2605578 0.2672996 0.2859779 0.2881303 0.3235849 0.3247535 0.3467760 0.3480700 0.4712643 0.4785419 0.5476694 0.5604189 0.6579062 0.6668611 0.7526023 0.7627235 0.9542218 0.9564201 1.0554452 1.0789962 1.1178838 1.1225791 1.1521713 1.1746811 1.3890195 1.4060568 1.4521276 1.4716542 1.5154811 1.5307538 1.5777790 1.5941252 1.6678562 1.6814688 1.7204117 1.7461024 1.9128190 1.9257997 1.9538605 1.9728310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1091.528 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.484 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.20000 0.00000 441 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991594 -3.4999722 -3.4973948 -3.4959553 -3.4934243 -3.4918353 -3.4909604 -2.6570064 -2.6569148 -2.6568723 -2.6567634 -2.6543754 -2.6541833 -1.2932324 -1.2929662 -1.2928811 -1.2927684 -1.2923927 -1.2922775 -1.2922157 -1.2919453 -1.2912154 -1.2911649 -0.2911003 -0.1714222 0.1063582 0.1677781 0.1755512 0.2050707 0.2365746 0.2547540 0.2926484 0.3227685 0.3278697 0.3372522 0.3630740 0.3721537 0.4527049 0.5163922 0.5220792 0.5256028 0.7085511 0.7812851 0.8476885 0.8906019 0.9353569 0.9478357 0.9520110 1.0126301 1.0517076 1.0832553 1.2042361 1.2558372 1.2611739 1.3233850 1.3236432 1.3550841 1.3989087 1.4714071 1.5070051 1.5437935 1.5990114 1.7420283 1.7793874 1.7872040 1.8322801 1.8820666 1.9290207 1.9984078 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.048 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 0.06667 442 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991594 -3.4999728 -3.4973939 -3.4959553 -3.4934247 -3.4918358 -3.4909618 -2.6570065 -2.6569144 -2.6568723 -2.6567638 -2.6543753 -2.6541840 -1.2932376 -1.2929595 -1.2928647 -1.2927782 -1.2924333 -1.2922833 -1.2921994 -1.2920132 -1.2912356 -1.2911774 -0.2903010 -0.1730963 0.1066974 0.1668954 0.1773721 0.2055418 0.2364177 0.2546989 0.2936426 0.3202400 0.3316240 0.3372769 0.3630656 0.3721464 0.4523839 0.5021041 0.5132093 0.5462696 0.7149929 0.7805660 0.8402127 0.8816306 0.9361141 0.9377233 0.9653346 1.0220735 1.0499419 1.0890328 1.1999377 1.2468043 1.2577614 1.2981534 1.3407411 1.3594921 1.4133808 1.4759887 1.5150553 1.5402477 1.6093708 1.7257217 1.7432153 1.8056563 1.8441103 1.9109689 1.9243970 1.9762879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.13333 443 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991594 -3.4999727 -3.4973939 -3.4959556 -3.4934262 -3.4918346 -3.4909613 -2.6570064 -2.6569145 -2.6568722 -2.6567641 -2.6543739 -2.6541846 -1.2932337 -1.2929642 -1.2928769 -1.2928014 -1.2924071 -1.2922845 -1.2921846 -1.2920129 -1.2911985 -1.2911359 -0.2879353 -0.1778897 0.1077412 0.1644806 0.1823725 0.2069232 0.2359291 0.2545611 0.2957353 0.3181352 0.3373713 0.3380971 0.3630638 0.3721265 0.4513579 0.4820898 0.5051341 0.5679604 0.7329394 0.7741346 0.8238843 0.8742222 0.9186003 0.9383698 0.9765843 1.0448480 1.0460469 1.1056081 1.1807782 1.2368925 1.2497145 1.2642598 1.3683402 1.3756391 1.4193622 1.4905252 1.5295495 1.5463895 1.6358897 1.6737863 1.7304290 1.7906234 1.8962667 1.9084847 1.9303163 1.9546441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 0.20000 444 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991594 -3.4999727 -3.4973939 -3.4959556 -3.4934263 -3.4918349 -3.4909613 -2.6570059 -2.6569146 -2.6568722 -2.6567646 -2.6543723 -2.6541863 -1.2932259 -1.2929711 -1.2928759 -1.2928049 -1.2923912 -1.2922886 -1.2921881 -1.2920326 -1.2911981 -1.2911419 -0.2841110 -0.1851775 0.1095137 0.1608784 0.1895186 0.2090996 0.2350975 0.2544261 0.2965210 0.3197431 0.3375165 0.3457135 0.3630644 0.3720957 0.4493893 0.4645029 0.4952757 0.5866262 0.7549066 0.7595669 0.8191807 0.8687994 0.9012599 0.9420565 0.9744177 1.0370019 1.0652509 1.1280887 1.1704863 1.1864997 1.2567863 1.2677434 1.3892031 1.3894525 1.4205394 1.5089400 1.5164694 1.5926920 1.6266751 1.6714638 1.7071724 1.7996928 1.8700538 1.8818084 1.9430021 1.9934717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 614.079 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.344 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 0.26667 445 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991822 -5.0991594 -3.4999728 -3.4973940 -3.4959551 -3.4934263 -3.4918346 -3.4909631 -2.6570053 -2.6569148 -2.6568721 -2.6567652 -2.6543707 -2.6541885 -1.2932109 -1.2929798 -1.2928749 -1.2928027 -1.2923703 -1.2922813 -1.2922089 -1.2920606 -1.2912232 -1.2911654 -0.2790481 -0.1940647 0.1119592 0.1565250 0.1975213 0.2118792 0.2338990 0.2543366 0.2948254 0.3254802 0.3376863 0.3538980 0.3630672 0.3720552 0.4462596 0.4504615 0.4864195 0.5977828 0.7345270 0.7923411 0.8248650 0.8566654 0.8952771 0.9470251 0.9655113 1.0272458 1.0511533 1.1325764 1.1590121 1.1931018 1.2554382 1.2907422 1.3802980 1.4016968 1.4451186 1.4828517 1.5410182 1.5878204 1.6389340 1.6957515 1.7076753 1.8119736 1.8279591 1.8445491 1.9606628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1148.683 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.20000 0.33333 446 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991823 -5.0991593 -3.4999730 -3.4973944 -3.4959549 -3.4934255 -3.4918347 -3.4909634 -2.6570046 -2.6569148 -2.6568723 -2.6567656 -2.6543686 -2.6541907 -1.2931824 -1.2929903 -1.2928953 -1.2928001 -1.2923665 -1.2922787 -1.2922034 -1.2920571 -1.2912054 -1.2911814 -0.2731741 -0.2034560 0.1148563 0.1519513 0.2050587 0.2149858 0.2323598 0.2543035 0.2919510 0.3332051 0.3378791 0.3609632 0.3630832 0.3720144 0.4415610 0.4422401 0.4801135 0.5964687 0.7267876 0.8238954 0.8293626 0.8506220 0.8988803 0.9529590 0.9547185 1.0164658 1.0191072 1.0802064 1.1968958 1.2306004 1.2568798 1.3129059 1.3655793 1.4048893 1.4480691 1.4798264 1.5569992 1.5632380 1.6690280 1.7092630 1.7313405 1.7615268 1.8408923 1.8466947 1.9592445 1.9634698 1.9857906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 0.40000 447 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991823 -5.0991593 -3.4999743 -3.4973947 -3.4959543 -3.4934253 -3.4918346 -3.4909636 -2.6570043 -2.6569147 -2.6568723 -2.6567660 -2.6543671 -2.6541919 -1.2931143 -1.2930208 -1.2929079 -1.2927923 -1.2923344 -1.2922780 -1.2921917 -1.2920991 -1.2911810 -1.2911788 -0.2673622 -0.2119291 0.1177232 0.1478550 0.2109465 0.2180098 0.2305932 0.2543171 0.2892466 0.3380429 0.3409718 0.3630889 0.3643211 0.3719828 0.4383993 0.4389580 0.4764482 0.5855285 0.7327497 0.8073401 0.8616854 0.8686363 0.9077660 0.9449864 0.9590994 0.9851709 1.0044210 1.0330818 1.2339888 1.2596473 1.2698624 1.3299845 1.3530696 1.3958505 1.4115471 1.5172914 1.5451069 1.5777237 1.6576746 1.7023135 1.7486451 1.7608490 1.8614132 1.8727475 1.9079788 1.9488960 1.9618934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.46667 448 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991823 -5.0991593 -3.4999751 -3.4973947 -3.4959543 -3.4934253 -3.4918341 -3.4909637 -2.6570041 -2.6569148 -2.6568723 -2.6567664 -2.6543661 -2.6541925 -1.2931122 -1.2930327 -1.2929119 -1.2928039 -1.2922927 -1.2922787 -1.2921716 -1.2921191 -1.2911840 -1.2911530 -0.2633502 -0.2173675 0.1196695 0.1452634 0.2141944 0.2201899 0.2291150 0.2543422 0.2876190 0.3381394 0.3467188 0.3630928 0.3638638 0.3719545 0.4360722 0.4401949 0.4748336 0.5757570 0.7428999 0.7924573 0.8717869 0.9041157 0.9205793 0.9401999 0.9559292 0.9636670 0.9819015 1.0085922 1.2617788 1.2618712 1.2999443 1.3409654 1.3458306 1.3768553 1.3846037 1.5410171 1.5503769 1.6034661 1.6289212 1.6527317 1.7971472 1.7978599 1.8500712 1.8515899 1.8978604 1.9310921 1.9915950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 614.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.101 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.00000 449 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991806 -5.0991601 -3.4999897 -3.4969894 -3.4963662 -3.4934178 -3.4917918 -3.4910025 -2.6570155 -2.6569056 -2.6568955 -2.6567689 -2.6543641 -2.6541910 -1.2931727 -1.2929221 -1.2928853 -1.2928182 -1.2924410 -1.2923181 -1.2921812 -1.2920031 -1.2911906 -1.2911431 -0.2806569 -0.1682508 0.1178981 0.1589312 0.1715837 0.1962845 0.2396093 0.2580709 0.2880393 0.3162192 0.3287970 0.3319268 0.3628794 0.3683121 0.4527542 0.4911391 0.5117643 0.5211617 0.7016921 0.7591337 0.8647168 0.8923483 0.9292472 0.9631551 0.9807898 0.9932093 1.0702368 1.0981492 1.2301819 1.2440604 1.2756454 1.2954690 1.3483527 1.3863916 1.3900064 1.4850867 1.4918716 1.5758104 1.5981684 1.7450137 1.7571668 1.7645619 1.8613334 1.9020735 1.9716210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2292.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.06667 450 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991806 -5.0991601 -3.4999895 -3.4969891 -3.4963659 -3.4934175 -3.4917914 -3.4910037 -2.6570154 -2.6569056 -2.6568954 -2.6567690 -2.6543639 -2.6541913 -1.2931505 -1.2929168 -1.2928803 -1.2928093 -1.2924345 -1.2923118 -1.2921678 -1.2920013 -1.2911905 -1.2911277 -0.2798792 -0.1697445 0.1172779 0.1581105 0.1739714 0.1969380 0.2392415 0.2579922 0.2891926 0.3143728 0.3316156 0.3319996 0.3629073 0.3683102 0.4520064 0.4822860 0.5069151 0.5335506 0.7071599 0.7608279 0.8526795 0.8829305 0.9202553 0.9775549 0.9852578 1.0007540 1.0739483 1.0989286 1.2072029 1.2479250 1.2653989 1.3067637 1.3343411 1.3909352 1.4111976 1.4880178 1.5020592 1.5699836 1.6076951 1.6988627 1.7625407 1.8066943 1.8370644 1.9334737 1.9662156 1.9962708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 749.094 Mflops Seclr4(Backtransform (CPU)) : 0.030 219.199 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.13333 451 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991806 -5.0991601 -3.4999897 -3.4969897 -3.4963658 -3.4934175 -3.4917902 -3.4910040 -2.6570151 -2.6569059 -2.6568954 -2.6567694 -2.6543628 -2.6541921 -1.2931480 -1.2929226 -1.2928953 -1.2928193 -1.2924327 -1.2923164 -1.2921696 -1.2920237 -1.2911714 -1.2911151 -0.2775783 -0.1740439 0.1159937 0.1557864 0.1801906 0.1989008 0.2381289 0.2578103 0.2918699 0.3117060 0.3321980 0.3377327 0.3629985 0.3682892 0.4493132 0.4678104 0.4995980 0.5527794 0.7218065 0.7651041 0.8230997 0.8673550 0.9125052 0.9818818 0.9949436 1.0248413 1.0785618 1.1116695 1.1693226 1.2344694 1.2534271 1.2928488 1.3662306 1.3943137 1.4313667 1.4963771 1.5332622 1.5587274 1.6312113 1.6539018 1.7518448 1.8096170 1.8733758 1.9409838 1.9578381 1.9850727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 614.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.101 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.20000 452 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991806 -5.0991601 -3.4999896 -3.4969893 -3.4963661 -3.4934175 -3.4917909 -3.4910037 -2.6570145 -2.6569060 -2.6568954 -2.6567698 -2.6543613 -2.6541936 -1.2931398 -1.2929229 -1.2929084 -1.2928334 -1.2924125 -1.2923214 -1.2921804 -1.2920364 -1.2911627 -1.2911227 -0.2738605 -0.1806392 0.1150584 0.1522755 0.1882852 0.2021828 0.2362671 0.2576235 0.2934476 0.3119481 0.3325846 0.3450206 0.3632004 0.3682557 0.4433298 0.4565931 0.4915768 0.5713005 0.7378655 0.7680671 0.8012119 0.8483550 0.9115137 0.9847860 0.9922552 1.0425663 1.0768181 1.1397996 1.1468460 1.1853701 1.2557822 1.2995990 1.3875372 1.3979924 1.4536041 1.5010011 1.5359419 1.5907877 1.6194121 1.6633725 1.7253919 1.8197055 1.8995881 1.9125208 1.9327672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.26667 453 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991807 -5.0991600 -3.4999902 -3.4969893 -3.4963656 -3.4934165 -3.4917902 -3.4910049 -2.6570139 -2.6569061 -2.6568952 -2.6567702 -2.6543594 -2.6541956 -1.2931190 -1.2929433 -1.2929073 -1.2928194 -1.2923863 -1.2923145 -1.2921725 -1.2920485 -1.2911798 -1.2911372 -0.2689409 -0.1887704 0.1150868 0.1479743 0.1963959 0.2067585 0.2336442 0.2575132 0.2918784 0.3166444 0.3331960 0.3520509 0.3636188 0.3682131 0.4354361 0.4498426 0.4848634 0.5852272 0.7302505 0.7820767 0.8027708 0.8325950 0.9147683 0.9788829 0.9925989 1.0297146 1.0733414 1.1262999 1.1476137 1.1932589 1.2570600 1.3128508 1.3768450 1.4177718 1.4682194 1.4896047 1.5540142 1.5919343 1.6359027 1.6935969 1.7166745 1.8321925 1.8531702 1.8710173 1.9802758 1.9900830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.947 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.24000 0.33333 454 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991807 -5.0991600 -3.4999910 -3.4969897 -3.4963657 -3.4934167 -3.4917906 -3.4910055 -2.6570134 -2.6569064 -2.6568953 -2.6567709 -2.6543580 -2.6541975 -1.2931155 -1.2929588 -1.2929158 -1.2928270 -1.2923805 -1.2922989 -1.2922008 -1.2920901 -1.2911757 -1.2911528 -0.2632356 -0.1974601 0.1161744 0.1433740 0.2034416 0.2121498 0.2302846 0.2574824 0.2887560 0.3231806 0.3343537 0.3566795 0.3641093 0.3681600 0.4301623 0.4458993 0.4803792 0.5899278 0.7156093 0.7940513 0.8087946 0.8425580 0.9203353 0.9644813 0.9968903 1.0026203 1.0606612 1.0812528 1.1720118 1.2406503 1.2602513 1.3206175 1.3671602 1.4250223 1.4379795 1.5210931 1.5696406 1.5784979 1.6639945 1.7198662 1.7338425 1.7863614 1.8427613 1.8737155 1.9437818 1.9845855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.24000 0.40000 455 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991807 -5.0991600 -3.4999910 -3.4969900 -3.4963657 -3.4934155 -3.4917906 -3.4910058 -2.6570129 -2.6569066 -2.6568953 -2.6567710 -2.6543565 -2.6541987 -1.2930832 -1.2929708 -1.2929042 -1.2928245 -1.2923581 -1.2923051 -1.2921992 -1.2920974 -1.2911631 -1.2911496 -0.2575870 -0.2053842 0.1179735 0.1391232 0.2094385 0.2170088 0.2263255 0.2575257 0.2857874 0.3282516 0.3370509 0.3579199 0.3637616 0.3681256 0.4278362 0.4460734 0.4778891 0.5844139 0.7125348 0.7777207 0.8347503 0.8718901 0.9248259 0.9473846 0.9748600 1.0034620 1.0284462 1.0571373 1.2067808 1.2614094 1.2855616 1.3194391 1.3559712 1.4112931 1.4230761 1.5527530 1.5611164 1.5964011 1.6792569 1.7161408 1.7486114 1.7656654 1.8489359 1.8888409 1.9130555 1.9562167 1.9917325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 877.510 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.24000 0.46667 456 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991807 -5.0991600 -3.4999918 -3.4969905 -3.4963657 -3.4934156 -3.4917901 -3.4910060 -2.6570128 -2.6569068 -2.6568953 -2.6567712 -2.6543557 -2.6541991 -1.2930869 -1.2929818 -1.2929092 -1.2928311 -1.2923147 -1.2923065 -1.2921837 -1.2921229 -1.2911598 -1.2911175 -0.2536799 -0.2105170 0.1195596 0.1362817 0.2143231 0.2198323 0.2223654 0.2575790 0.2839933 0.3301676 0.3408280 0.3568207 0.3629913 0.3681046 0.4265733 0.4489965 0.4768262 0.5768818 0.7166459 0.7650420 0.8581307 0.9005677 0.9130630 0.9470243 0.9585222 0.9856461 1.0134339 1.0490547 1.2385229 1.2632246 1.2973865 1.3199343 1.3573405 1.3931143 1.4134003 1.5510570 1.5912706 1.6167315 1.6572667 1.6859874 1.7719191 1.7990185 1.8268735 1.8713407 1.9237366 1.9576273 1.9938547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.670 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.00000 457 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999543 -3.4967822 -3.4965810 -3.4934594 -3.4917408 -3.4910510 -2.6570238 -2.6569194 -2.6568956 -2.6567752 -2.6543514 -2.6541994 -1.2930752 -1.2928929 -1.2928707 -1.2928485 -1.2924478 -1.2923479 -1.2921426 -1.2920071 -1.2911381 -1.2910655 -0.2686857 -0.1657073 0.1311209 0.1488808 0.1539380 0.2010880 0.2425050 0.2624815 0.2835115 0.3103650 0.3276326 0.3295643 0.3631191 0.3639490 0.4538904 0.4677331 0.4928795 0.5210419 0.7025036 0.7389744 0.8622494 0.8887738 0.9350613 0.9521149 0.9887570 1.0364116 1.0712040 1.1298679 1.2403963 1.2455033 1.2735048 1.2735456 1.3607342 1.3875200 1.4311581 1.4830863 1.5144227 1.5796622 1.6187510 1.7171628 1.7272722 1.8026022 1.8846201 1.9066829 1.9599309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.044 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.06667 458 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999543 -3.4967823 -3.4965807 -3.4934595 -3.4917414 -3.4910524 -2.6570237 -2.6569195 -2.6568956 -2.6567754 -2.6543513 -2.6542003 -1.2930763 -1.2928910 -1.2928647 -1.2928504 -1.2924691 -1.2923542 -1.2921562 -1.2920347 -1.2911556 -1.2910994 -0.2679380 -0.1669804 0.1276643 0.1478269 0.1588864 0.2019046 0.2420220 0.2623641 0.2846941 0.3088225 0.3277579 0.3317971 0.3632105 0.3639447 0.4517515 0.4611640 0.4979911 0.5237330 0.7050281 0.7433760 0.8544331 0.8719805 0.9250129 0.9709966 0.9984692 1.0374150 1.0783037 1.1256245 1.2042891 1.2555366 1.2660991 1.3055116 1.3366449 1.3892586 1.4505272 1.4926576 1.5187216 1.5859490 1.6086217 1.6801466 1.7754872 1.8018159 1.8560503 1.9269170 1.9725534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.770 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.13333 459 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999543 -3.4967823 -3.4965807 -3.4934593 -3.4917400 -3.4910523 -2.6570235 -2.6569195 -2.6568959 -2.6567756 -2.6543501 -2.6542009 -1.2930739 -1.2929144 -1.2928876 -1.2928449 -1.2924398 -1.2923485 -1.2921485 -1.2920128 -1.2911304 -1.2910920 -0.2657263 -0.1706680 0.1217057 0.1454064 0.1684290 0.2043456 0.2405851 0.2620963 0.2876365 0.3058815 0.3281913 0.3370025 0.3635167 0.3639392 0.4422209 0.4559539 0.4989730 0.5355874 0.7116635 0.7560747 0.8304561 0.8423450 0.9221402 0.9929558 1.0100496 1.0401031 1.0989426 1.1164922 1.1724140 1.2391785 1.2543348 1.3182070 1.3546083 1.3821734 1.4723578 1.5086026 1.5458688 1.5776719 1.6102163 1.6542632 1.7816650 1.8278334 1.8508958 1.9334278 1.9757024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.726 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.28000 0.20000 460 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999547 -3.4967823 -3.4965810 -3.4934593 -3.4917403 -3.4910523 -2.6570230 -2.6569194 -2.6568962 -2.6567762 -2.6543489 -2.6542022 -1.2930700 -1.2929223 -1.2928957 -1.2928552 -1.2924365 -1.2923478 -1.2921646 -1.2920434 -1.2911260 -1.2911005 -0.2621559 -0.1763916 0.1168078 0.1418125 0.1784282 0.2083135 0.2382271 0.2618239 0.2900599 0.3046357 0.3289501 0.3430306 0.3638261 0.3641465 0.4313407 0.4533245 0.4942874 0.5526645 0.7196301 0.7736289 0.7963634 0.8224016 0.9242438 0.9959983 1.0213836 1.0422836 1.0903743 1.1379149 1.1665866 1.1939194 1.2497273 1.3229424 1.3699030 1.4014433 1.4770018 1.5163198 1.5626966 1.5933452 1.6368556 1.6389754 1.7481850 1.8537599 1.8960577 1.9215216 1.9368367 1.9714405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2314.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.28000 0.26667 461 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999555 -3.4967820 -3.4965811 -3.4934587 -3.4917402 -3.4910536 -2.6570225 -2.6569190 -2.6568965 -2.6567765 -2.6543473 -2.6542041 -1.2930593 -1.2929332 -1.2928950 -1.2928668 -1.2924158 -1.2923554 -1.2921728 -1.2920682 -1.2911522 -1.2911036 -0.2574366 -0.1835510 0.1138496 0.1373802 0.1874376 0.2134117 0.2350313 0.2616418 0.2890177 0.3076890 0.3301102 0.3480451 0.3638242 0.3646457 0.4244167 0.4510263 0.4889523 0.5686136 0.7200858 0.7737270 0.7825189 0.8215168 0.9287258 0.9808585 1.0136675 1.0467837 1.0960821 1.1320110 1.1479279 1.2091074 1.2471882 1.3233303 1.3656876 1.4342144 1.4576111 1.5361654 1.5756538 1.6140490 1.6378951 1.6724927 1.7340473 1.8595265 1.8810435 1.8981014 1.9462692 1.9586979 1.9859154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.28000 0.33333 462 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999556 -3.4967819 -3.4965813 -3.4934587 -3.4917405 -3.4910544 -2.6570220 -2.6569190 -2.6568967 -2.6567772 -2.6543460 -2.6542056 -1.2930497 -1.2929285 -1.2928959 -1.2928673 -1.2924007 -1.2923381 -1.2921983 -1.2920977 -1.2911476 -1.2911204 -0.2519695 -0.1913189 0.1128791 0.1325656 0.1950869 0.2187753 0.2311857 0.2615825 0.2858900 0.3129011 0.3318854 0.3505484 0.3637630 0.3643774 0.4224515 0.4504556 0.4848700 0.5790369 0.7060265 0.7666169 0.7822814 0.8479611 0.9329718 0.9551076 0.9954395 1.0514515 1.0878525 1.1165085 1.1441932 1.2469976 1.2590916 1.3137618 1.3562566 1.4358119 1.4595991 1.5636136 1.5984508 1.6041279 1.6489084 1.7084256 1.7502999 1.8121044 1.8571126 1.8952508 1.9267904 1.9608085 1.9881128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.28000 0.40000 463 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999554 -3.4967821 -3.4965814 -3.4934582 -3.4917404 -3.4910540 -2.6570214 -2.6569189 -2.6568971 -2.6567775 -2.6543447 -2.6542065 -1.2930267 -1.2929268 -1.2929020 -1.2928684 -1.2923604 -1.2923351 -1.2922028 -1.2921037 -1.2911344 -1.2911163 -0.2465577 -0.1985058 0.1135453 0.1279565 0.2013343 0.2231727 0.2272220 0.2616320 0.2828055 0.3173851 0.3345026 0.3502080 0.3632015 0.3637928 0.4227727 0.4536436 0.4823691 0.5809140 0.6948696 0.7505366 0.8034268 0.8804083 0.9147944 0.9488101 0.9802636 1.0333678 1.0690745 1.1097375 1.1746658 1.2483578 1.2940038 1.3029014 1.3427055 1.4323721 1.4634557 1.5807101 1.5976508 1.6285889 1.6687127 1.7222796 1.7561673 1.7855066 1.8310916 1.8904767 1.9302361 1.9506185 1.9711828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.28000 0.46667 464 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991789 -5.0991609 -3.4999553 -3.4967821 -3.4965820 -3.4934582 -3.4917401 -3.4910543 -2.6570210 -2.6569190 -2.6568973 -2.6567778 -2.6543441 -2.6542072 -1.2930205 -1.2929261 -1.2929073 -1.2928606 -1.2923545 -1.2923332 -1.2921956 -1.2921242 -1.2911296 -1.2910974 -0.2428088 -0.2032184 0.1149109 0.1245983 0.2054668 0.2235425 0.2262778 0.2617116 0.2809178 0.3197645 0.3373312 0.3482248 0.3624369 0.3637402 0.4228051 0.4582188 0.4812207 0.5777452 0.6924322 0.7397253 0.8270338 0.8814409 0.9140426 0.9589050 0.9682311 0.9986113 1.0716350 1.1036778 1.2078484 1.2442823 1.2884537 1.2911855 1.3702185 1.4145156 1.4645269 1.5792298 1.6188923 1.6472816 1.6767871 1.7115458 1.7626300 1.7748984 1.8133415 1.8853914 1.9365391 1.9490523 1.9922569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 617.268 Mflops Seclr4(Backtransform (CPU)) : 0.010 650.318 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.00000 465 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991770 -5.0991620 -3.4998677 -3.4971986 -3.4961750 -3.4935525 -3.4916855 -3.4911052 -2.6570310 -2.6569436 -2.6568850 -2.6567832 -2.6543377 -2.6542098 -1.2930236 -1.2929647 -1.2929012 -1.2928632 -1.2924796 -1.2924015 -1.2921504 -1.2920191 -1.2911170 -1.2910580 -0.2554267 -0.1644893 0.1345372 0.1374426 0.1463822 0.2095966 0.2452718 0.2676422 0.2780270 0.3047556 0.3249679 0.3300492 0.3593137 0.3635478 0.4481696 0.4548461 0.4726514 0.5190920 0.7096263 0.7233977 0.8361255 0.9059515 0.9237796 0.9481175 0.9996949 1.0709212 1.0936156 1.1380600 1.2352208 1.2485317 1.2785608 1.2793475 1.3601003 1.3962879 1.4468534 1.5188091 1.5425688 1.5655961 1.6411019 1.6997181 1.7167791 1.8288277 1.8672346 1.8955698 1.9668710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.088 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.06667 466 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991771 -5.0991620 -3.4998671 -3.4971982 -3.4961749 -3.4935524 -3.4916843 -3.4911065 -2.6570307 -2.6569435 -2.6568850 -2.6567833 -2.6543372 -2.6542102 -1.2930216 -1.2929469 -1.2928880 -1.2928508 -1.2924825 -1.2923928 -1.2921409 -1.2920223 -1.2911040 -1.2910712 -0.2547199 -0.1655019 0.1276374 0.1366643 0.1539957 0.2104051 0.2446915 0.2674750 0.2792414 0.3034925 0.3251154 0.3317439 0.3593055 0.3637207 0.4400381 0.4546346 0.4818272 0.5189438 0.7044812 0.7343933 0.8283247 0.8869793 0.9276776 0.9514509 1.0117728 1.0806363 1.0918374 1.1276739 1.2107029 1.2729502 1.2786682 1.2870438 1.3487496 1.3770104 1.4814451 1.5171247 1.5486387 1.5692042 1.6184064 1.6987093 1.7459077 1.8322416 1.8480033 1.8934024 1.9787516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.13333 467 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991771 -5.0991620 -3.4998673 -3.4971978 -3.4961745 -3.4935523 -3.4916848 -3.4911065 -2.6570304 -2.6569433 -2.6568850 -2.6567835 -2.6543366 -2.6542110 -1.2930254 -1.2929398 -1.2928908 -1.2928367 -1.2924727 -1.2923899 -1.2921442 -1.2920489 -1.2911071 -1.2910712 -0.2526314 -0.1684611 0.1185776 0.1341468 0.1653268 0.2127727 0.2430254 0.2671086 0.2823659 0.3006246 0.3256760 0.3356831 0.3592859 0.3641785 0.4283608 0.4539614 0.4941501 0.5215766 0.7011684 0.7536577 0.8116066 0.8488580 0.9316511 0.9681823 1.0202502 1.0769380 1.1107766 1.1164112 1.1955252 1.2565750 1.2648448 1.3291097 1.3409087 1.3648364 1.5019475 1.5313523 1.5656743 1.5838040 1.5983298 1.6897268 1.7974526 1.8092572 1.8433525 1.8927093 1.9840524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.656 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.32000 0.20000 468 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991771 -5.0991619 -3.4998673 -3.4971979 -3.4961743 -3.4935518 -3.4916846 -3.4911064 -2.6570300 -2.6569431 -2.6568852 -2.6567839 -2.6543355 -2.6542121 -1.2930206 -1.2929391 -1.2928818 -1.2928413 -1.2924464 -1.2923833 -1.2921449 -1.2920468 -1.2911091 -1.2910789 -0.2492651 -0.1731235 0.1113192 0.1302589 0.1760214 0.2164739 0.2404415 0.2667397 0.2857378 0.2981958 0.3266647 0.3399689 0.3592415 0.3646219 0.4202677 0.4531065 0.4972436 0.5335169 0.7027458 0.7672464 0.7968019 0.8150989 0.9357750 0.9807092 1.0199082 1.0532748 1.1118224 1.1562003 1.1901718 1.2161860 1.2550734 1.3240548 1.3595585 1.3937456 1.4714099 1.5642267 1.5851012 1.6105468 1.6175159 1.6765861 1.7682917 1.8431144 1.8672768 1.8912584 1.9538660 1.9732038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.32000 0.26667 469 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991771 -5.0991619 -3.4998678 -3.4971978 -3.4961745 -3.4935517 -3.4916844 -3.4911075 -2.6570295 -2.6569429 -2.6568858 -2.6567843 -2.6543340 -2.6542136 -1.2930088 -1.2929468 -1.2928887 -1.2928560 -1.2924343 -1.2923724 -1.2921572 -1.2920746 -1.2911252 -1.2910804 -0.2448257 -0.1790683 0.1064413 0.1254358 0.1852619 0.2209728 0.2371701 0.2664683 0.2860459 0.2992911 0.3280543 0.3429435 0.3591842 0.3643170 0.4177943 0.4528524 0.4946460 0.5500321 0.7053845 0.7573802 0.7718397 0.8274538 0.9399480 0.9640374 1.0137819 1.0585248 1.1154557 1.1553601 1.1792232 1.2281761 1.2456627 1.3099398 1.3592968 1.4399605 1.4501262 1.5810587 1.6061568 1.6432225 1.6517791 1.6612801 1.7516081 1.8536278 1.8696051 1.8925492 1.9310030 1.9516591 1.9745488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1789.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.32000 0.33333 470 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991771 -5.0991619 -3.4998680 -3.4971980 -3.4961747 -3.4935515 -3.4916850 -3.4911082 -2.6570288 -2.6569428 -2.6568860 -2.6567850 -2.6543329 -2.6542150 -1.2929829 -1.2929482 -1.2928882 -1.2928617 -1.2924055 -1.2923795 -1.2921851 -1.2921015 -1.2911261 -1.2910889 -0.2396952 -0.1856535 0.1040080 0.1201967 0.1929006 0.2252572 0.2337255 0.2663485 0.2833496 0.3033561 0.3298576 0.3436681 0.3591263 0.3630627 0.4198258 0.4548709 0.4914359 0.5646768 0.6975840 0.7427701 0.7606776 0.8577500 0.9243614 0.9523957 1.0019120 1.0756074 1.1169017 1.1272746 1.1756568 1.2383044 1.2707621 1.2995214 1.3381399 1.4486214 1.4822144 1.5968656 1.6275938 1.6438161 1.6613818 1.6826707 1.7685614 1.8268099 1.8555769 1.8666001 1.9177554 1.9409745 1.9773037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.32000 0.40000 471 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991771 -5.0991619 -3.4998675 -3.4971981 -3.4961751 -3.4935517 -3.4916854 -3.4911077 -2.6570284 -2.6569428 -2.6568864 -2.6567854 -2.6543320 -2.6542158 -1.2929835 -1.2929441 -1.2928968 -1.2928659 -1.2923760 -1.2923622 -1.2922021 -1.2921218 -1.2911122 -1.2910915 -0.2346260 -0.1918680 0.1037803 0.1151423 0.1988714 0.2268814 0.2321831 0.2663891 0.2803602 0.3072794 0.3320731 0.3422337 0.3590832 0.3617705 0.4223276 0.4603045 0.4891297 0.5738964 0.6818617 0.7279516 0.7747041 0.8743865 0.9065492 0.9600065 0.9896631 1.0491986 1.1273553 1.1377318 1.1740032 1.2325037 1.2718267 1.2938818 1.3461374 1.4530714 1.5049021 1.6122179 1.6280138 1.6537477 1.6751543 1.7123311 1.7578717 1.8080883 1.8268043 1.8750111 1.9064857 1.9324271 1.9379698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.32000 0.46667 472 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991771 -5.0991619 -3.4998670 -3.4971980 -3.4961751 -3.4935517 -3.4916840 -3.4911078 -2.6570282 -2.6569427 -2.6568865 -2.6567855 -2.6543314 -2.6542160 -1.2929683 -1.2929445 -1.2929034 -1.2928671 -1.2923673 -1.2923581 -1.2921871 -1.2921290 -1.2910993 -1.2910582 -0.2311134 -0.1960101 0.1050266 0.1112087 0.2025213 0.2253043 0.2333160 0.2664974 0.2784699 0.3095631 0.3343745 0.3398883 0.3590738 0.3611040 0.4232991 0.4658094 0.4880481 0.5769347 0.6726001 0.7188951 0.7958621 0.8499072 0.9306767 0.9701417 0.9783616 1.0147160 1.1321629 1.1563996 1.1839068 1.2202877 1.2630644 1.2734317 1.3890515 1.4361905 1.5160202 1.6158602 1.6371160 1.6725077 1.6888808 1.7109311 1.7533585 1.7844079 1.8123481 1.8826674 1.9046108 1.9078641 1.9593592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.00000 473 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991752 -5.0991632 -3.4997293 -3.4976063 -3.4957771 -3.4936940 -3.4916254 -3.4911656 -2.6570355 -2.6569664 -2.6568732 -2.6567922 -2.6543230 -2.6542216 -1.2929742 -1.2929725 -1.2929244 -1.2928289 -1.2924979 -1.2924352 -1.2921186 -1.2920307 -1.2910923 -1.2910579 -0.2412064 -0.1653650 0.1178514 0.1264417 0.1621368 0.2185537 0.2479105 0.2710290 0.2730253 0.2993579 0.3240022 0.3302288 0.3549374 0.3638375 0.4324357 0.4451859 0.4643911 0.5147842 0.7138377 0.7209788 0.8106115 0.8939352 0.9255622 0.9642363 1.0115440 1.0686444 1.1250323 1.1375276 1.2313658 1.2428334 1.2936442 1.3214742 1.3501514 1.4064087 1.4565776 1.5284736 1.5702802 1.5881769 1.6351757 1.6877758 1.7512008 1.7635509 1.8790409 1.8991377 1.9682496 1.9940168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 648.202 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.36000 0.06667 474 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991751 -5.0991631 -3.4997295 -3.4976063 -3.4957771 -3.4936939 -3.4916239 -3.4911653 -2.6570353 -2.6569663 -2.6568733 -2.6567924 -2.6543226 -2.6542215 -1.2929802 -1.2929718 -1.2929233 -1.2928439 -1.2924926 -1.2924270 -1.2921134 -1.2920330 -1.2910782 -1.2910449 -0.2405561 -0.1660875 0.1147493 0.1254349 0.1655974 0.2192582 0.2471889 0.2718297 0.2733720 0.2983855 0.3240975 0.3313835 0.3549280 0.3639712 0.4253688 0.4493282 0.4702135 0.5144572 0.7018837 0.7368955 0.8034561 0.8943642 0.9179984 0.9573280 1.0223561 1.0818571 1.0972686 1.1524915 1.2184715 1.2682935 1.2921342 1.3188558 1.3498794 1.3739627 1.4933222 1.5310589 1.5502677 1.5990377 1.6320496 1.7136301 1.7461388 1.7685506 1.8639729 1.8899367 1.9717307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 886.127 Mflops Seclr4(Backtransform (CPU)) : 0.030 217.479 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.36000 0.13333 475 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991752 -5.0991631 -3.4997293 -3.4976063 -3.4957767 -3.4936939 -3.4916244 -3.4911653 -2.6570351 -2.6569662 -2.6568735 -2.6567929 -2.6543222 -2.6542223 -1.2929798 -1.2929694 -1.2929230 -1.2928332 -1.2924997 -1.2924212 -1.2921369 -1.2920503 -1.2910870 -1.2910619 -0.2386379 -0.1682214 0.1080121 0.1225391 0.1733633 0.2212735 0.2453177 0.2720902 0.2761086 0.2959345 0.3245532 0.3339443 0.3548935 0.3641338 0.4171145 0.4516189 0.4845913 0.5141447 0.6924936 0.7535992 0.7925953 0.8643508 0.9283093 0.9582878 1.0269141 1.0551779 1.1232400 1.1620792 1.2091094 1.2720341 1.2993930 1.3177133 1.3434949 1.3564311 1.4964682 1.5427905 1.5677660 1.6120592 1.6368415 1.7332267 1.7606316 1.7816993 1.8283614 1.8758877 1.9849027 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.024 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.20000 476 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991752 -5.0991631 -3.4997290 -3.4976068 -3.4957764 -3.4936940 -3.4916249 -3.4911652 -2.6570346 -2.6569661 -2.6568740 -2.6567933 -2.6543212 -2.6542233 -1.2929809 -1.2929653 -1.2929312 -1.2928313 -1.2924720 -1.2924140 -1.2921423 -1.2920803 -1.2910872 -1.2910681 -0.2355553 -0.1716516 0.1010617 0.1181209 0.1819870 0.2242301 0.2428237 0.2717822 0.2801205 0.2931245 0.3254526 0.3364016 0.3548384 0.3636693 0.4138382 0.4525576 0.4974588 0.5181457 0.6889933 0.7493867 0.7978829 0.8295839 0.9402793 0.9641257 1.0205607 1.0275759 1.1603442 1.1733763 1.2068293 1.2374925 1.2898798 1.3085063 1.3609245 1.3797379 1.4608633 1.5782843 1.6086903 1.6214637 1.6592293 1.7213076 1.7701167 1.7949168 1.8245457 1.8661358 1.9596922 1.9778829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.36000 0.26667 477 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991752 -5.0991631 -3.4997284 -3.4976062 -3.4957761 -3.4936940 -3.4916243 -3.4911652 -2.6570341 -2.6569657 -2.6568742 -2.6567935 -2.6543199 -2.6542242 -1.2929666 -1.2929587 -1.2929172 -1.2928317 -1.2924208 -1.2923870 -1.2921493 -1.2920713 -1.2910880 -1.2910647 -0.2315068 -0.1761411 0.0956134 0.1127163 0.1898704 0.2273514 0.2402964 0.2714563 0.2824795 0.2921821 0.3266845 0.3375841 0.3547695 0.3622718 0.4161856 0.4541665 0.5001710 0.5324472 0.6898983 0.7328744 0.7772887 0.8400425 0.9328151 0.9591565 1.0188121 1.0296564 1.1557490 1.1885009 1.1950709 1.2453098 1.2771644 1.2931065 1.3487364 1.4298134 1.4536876 1.6125249 1.6237683 1.6435804 1.6912187 1.7043842 1.7649541 1.7871715 1.8332053 1.8828525 1.9138619 1.9463856 1.9926521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.36000 0.33333 478 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991752 -5.0991631 -3.4997291 -3.4976065 -3.4957765 -3.4936943 -3.4916251 -3.4911662 -2.6570337 -2.6569657 -2.6568744 -2.6567943 -2.6543191 -2.6542256 -1.2929673 -1.2929584 -1.2929034 -1.2928439 -1.2924194 -1.2924073 -1.2921759 -1.2921051 -1.2911049 -1.2910664 -0.2268522 -0.1812599 0.0923454 0.1069492 0.1965157 0.2291082 0.2388887 0.2712565 0.2810494 0.2948091 0.3281180 0.3370990 0.3546923 0.3606489 0.4212356 0.4580491 0.4989403 0.5495483 0.6870044 0.7199962 0.7525619 0.8641032 0.9062865 0.9639871 1.0096463 1.0576209 1.1233415 1.1811000 1.2009511 1.2572130 1.2644832 1.3058164 1.3218164 1.4613389 1.4887432 1.6241059 1.6453112 1.6560824 1.6928908 1.7078268 1.7692254 1.7969500 1.8199885 1.8654338 1.8818816 1.9486014 1.9748718 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.40000 479 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991752 -5.0991631 -3.4997282 -3.4976065 -3.4957767 -3.4936942 -3.4916249 -3.4911661 -2.6570332 -2.6569654 -2.6568747 -2.6567947 -2.6543183 -2.6542259 -1.2929704 -1.2929431 -1.2929082 -1.2928451 -1.2924026 -1.2923733 -1.2921938 -1.2921193 -1.2910908 -1.2910578 -0.2222753 -0.1862269 0.0913759 0.1015108 0.2016882 0.2282990 0.2395753 0.2712631 0.2784759 0.2981021 0.3296662 0.3354042 0.3546376 0.3595452 0.4251030 0.4643763 0.4978173 0.5641883 0.6722276 0.7112966 0.7517059 0.8485073 0.9200690 0.9722217 0.9993045 1.0621790 1.1120438 1.1807224 1.2086533 1.2332349 1.2562326 1.2830379 1.3631919 1.4723091 1.5325442 1.6259469 1.6444421 1.6762591 1.6965293 1.7116130 1.7597125 1.7842744 1.8336761 1.8430563 1.8846572 1.9129363 1.9476905 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 820.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.36000 0.46667 480 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991752 -5.0991631 -3.4997284 -3.4976062 -3.4957766 -3.4936943 -3.4916242 -3.4911662 -2.6570331 -2.6569653 -2.6568749 -2.6567949 -2.6543182 -2.6542263 -1.2929728 -1.2929426 -1.2929067 -1.2928501 -1.2924046 -1.2923738 -1.2921933 -1.2921294 -1.2910795 -1.2910617 -0.2191121 -0.1896135 0.0922535 0.0973200 0.2047688 0.2268097 0.2406777 0.2714210 0.2766802 0.3001090 0.3313443 0.3333191 0.3546127 0.3590564 0.4267021 0.4695451 0.4975734 0.5732064 0.6588908 0.7041602 0.7676137 0.8202434 0.9495271 0.9813577 0.9885820 1.0323692 1.1409925 1.1796719 1.2037784 1.2155992 1.2534441 1.2637429 1.4101440 1.4577831 1.5614305 1.6386963 1.6447100 1.6802059 1.6920068 1.7038259 1.7539843 1.7870824 1.8292911 1.8411046 1.8671872 1.9015754 1.9614594 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2166.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.545 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.40000 0.00000 481 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991645 -3.4995427 -3.4980001 -3.4953936 -3.4938822 -3.4915618 -3.4912283 -2.6570372 -2.6569871 -2.6568611 -2.6568027 -2.6543081 -2.6542343 -1.2929926 -1.2929777 -1.2929427 -1.2928446 -1.2925183 -1.2924640 -1.2921100 -1.2920593 -1.2911061 -1.2910548 -0.2264640 -0.1690174 0.1056314 0.1157864 0.1787943 0.2262767 0.2502775 0.2627706 0.2779357 0.2944016 0.3243950 0.3301626 0.3515929 0.3633457 0.4204014 0.4276058 0.4681500 0.5081577 0.7107758 0.7337127 0.7897389 0.8650240 0.9458678 0.9829921 1.0193737 1.0664375 1.1041548 1.1426679 1.2399418 1.2681932 1.2988055 1.3459711 1.3733939 1.4128119 1.4715751 1.5171723 1.5800017 1.5857195 1.6667129 1.6830150 1.7191350 1.7615079 1.8667988 1.9301116 1.9601716 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) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 654.562 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.06667 482 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991645 -3.4995421 -3.4980004 -3.4953935 -3.4938822 -3.4915602 -3.4912277 -2.6570371 -2.6569870 -2.6568615 -2.6568025 -2.6543075 -2.6542341 -1.2929976 -1.2929726 -1.2929425 -1.2928285 -1.2925085 -1.2924540 -1.2921053 -1.2920371 -1.2910714 -1.2910326 -0.2258924 -0.1694378 0.1034195 0.1146194 0.1808706 0.2267570 0.2493102 0.2644759 0.2777991 0.2937081 0.3243594 0.3308051 0.3515742 0.3632210 0.4145784 0.4352060 0.4708608 0.5082912 0.7010537 0.7430691 0.7857830 0.8726876 0.9338015 0.9712606 1.0258498 1.0691821 1.0914306 1.1670085 1.2364683 1.2775591 1.2961394 1.3455431 1.3713800 1.3846714 1.4939538 1.5262579 1.5408982 1.6287375 1.6675435 1.6915559 1.7239634 1.7614561 1.8596183 1.9020012 1.9825902 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) : 0.2 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 636.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 218.187 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.13333 483 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991645 -3.4995418 -3.4980005 -3.4953930 -3.4938822 -3.4915610 -3.4912277 -2.6570367 -2.6569869 -2.6568615 -2.6568028 -2.6543071 -2.6542348 -1.2929844 -1.2929743 -1.2929406 -1.2928158 -1.2924803 -1.2924554 -1.2921136 -1.2920613 -1.2910774 -1.2910539 -0.2242112 -0.1707014 0.0979543 0.1112878 0.1859906 0.2280039 0.2474673 0.2684025 0.2774545 0.2918446 0.3244928 0.3320539 0.3515203 0.3625320 0.4107323 0.4435442 0.4798877 0.5087376 0.6885133 0.7435954 0.7913495 0.8741764 0.9153498 0.9683605 1.0262549 1.0276404 1.1339127 1.1883936 1.2348014 1.2813302 1.3024355 1.3285011 1.3578859 1.3752203 1.4824147 1.5231611 1.5810553 1.6599909 1.6698999 1.7089075 1.7474911 1.7616600 1.8413847 1.8625068 1.9775908 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2156.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 620.070 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.511 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.40000 0.20000 484 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991645 -3.4995418 -3.4980010 -3.4953929 -3.4938828 -3.4915615 -3.4912277 -2.6570365 -2.6569869 -2.6568620 -2.6568034 -2.6543066 -2.6542355 -1.2929869 -1.2929810 -1.2929420 -1.2928288 -1.2924899 -1.2924446 -1.2921373 -1.2920938 -1.2910748 -1.2910563 -0.2215234 -0.1727953 0.0914574 0.1062795 0.1921910 0.2294520 0.2459633 0.2728464 0.2771608 0.2894020 0.3249949 0.3328922 0.3514232 0.3609741 0.4125148 0.4488605 0.4941673 0.5102129 0.6804742 0.7282785 0.8076504 0.8467656 0.9242976 0.9697324 0.9933014 1.0257495 1.1687313 1.2017387 1.2414402 1.2562607 1.2863943 1.3343586 1.3639647 1.3751789 1.4575286 1.5516994 1.6243599 1.6717122 1.6867861 1.7240193 1.7531411 1.7904004 1.8171033 1.8381383 1.9327699 1.9920435 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 953.653 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.26667 485 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991645 -3.4995418 -3.4980002 -3.4953931 -3.4938824 -3.4915618 -3.4912285 -2.6570359 -2.6569865 -2.6568622 -2.6568036 -2.6543058 -2.6542362 -1.2929801 -1.2929673 -1.2928907 -1.2928276 -1.2924701 -1.2924284 -1.2921485 -1.2921085 -1.2910737 -1.2910593 -0.2180217 -0.1756479 0.0856841 0.1002865 0.1981679 0.2302679 0.2454398 0.2753071 0.2780867 0.2874569 0.3257688 0.3327484 0.3513088 0.3590999 0.4185936 0.4531443 0.5043436 0.5190696 0.6776543 0.7107989 0.7886115 0.8528220 0.9126972 0.9691743 1.0015042 1.0219096 1.1675573 1.2021042 1.2331274 1.2623360 1.2832434 1.3116578 1.3585056 1.4118480 1.4666855 1.5853186 1.6451625 1.6707729 1.7141867 1.7411328 1.7443923 1.7906269 1.8049320 1.8583083 1.8952298 1.9497705 1.9788265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.33333 486 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991645 -3.4995403 -3.4980000 -3.4953922 -3.4938822 -3.4915612 -3.4912278 -2.6570352 -2.6569860 -2.6568623 -2.6568040 -2.6543048 -2.6542368 -1.2929789 -1.2929344 -1.2928736 -1.2928230 -1.2924290 -1.2923910 -1.2921693 -1.2920976 -1.2910777 -1.2910408 -0.2140362 -0.1790475 0.0816591 0.0940882 0.2033588 0.2298981 0.2460537 0.2753326 0.2786444 0.2879303 0.3266196 0.3317337 0.3511929 0.3576530 0.4254835 0.4584239 0.5064923 0.5367245 0.6754146 0.6988254 0.7573257 0.8523026 0.9088694 0.9760498 1.0149191 1.0314814 1.1387945 1.1880047 1.2234134 1.2617349 1.2790059 1.3297338 1.3417958 1.4593861 1.4964212 1.6213304 1.6408902 1.6713087 1.7049970 1.7358359 1.7663433 1.7750260 1.8170887 1.8600239 1.8780448 1.9269943 1.9713436 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) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.40000 0.40000 487 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991645 -3.4995409 -3.4980005 -3.4953928 -3.4938825 -3.4915615 -3.4912285 -2.6570350 -2.6569860 -2.6568628 -2.6568045 -2.6543046 -2.6542374 -1.2929906 -1.2929480 -1.2928740 -1.2928323 -1.2924212 -1.2924069 -1.2921982 -1.2921307 -1.2910719 -1.2910520 -0.2101604 -0.1824910 0.0798214 0.0884755 0.2074330 0.2286561 0.2472388 0.2751396 0.2772439 0.2901263 0.3273134 0.3304325 0.3511037 0.3568193 0.4301785 0.4645346 0.5077676 0.5540855 0.6641788 0.6974725 0.7402116 0.8213957 0.9385652 0.9841329 1.0076189 1.0591413 1.1052996 1.1839376 1.2094788 1.2303252 1.2815843 1.3244043 1.3841911 1.4865991 1.5397059 1.6256438 1.6540630 1.6748277 1.6887163 1.7126669 1.7530825 1.7750919 1.8330579 1.8483686 1.8875078 1.9025586 1.9840570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.40000 0.46667 488 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991645 -3.4995410 -3.4979999 -3.4953929 -3.4938825 -3.4915612 -3.4912282 -2.6570349 -2.6569858 -2.6568629 -2.6568048 -2.6543043 -2.6542377 -1.2929876 -1.2929507 -1.2928750 -1.2928306 -1.2924170 -1.2923982 -1.2921844 -1.2921397 -1.2910564 -1.2910437 -0.2075038 -0.1849202 0.0799877 0.0844025 0.2098473 0.2275285 0.2481328 0.2750932 0.2760000 0.2916683 0.3276888 0.3295724 0.3510644 0.3564705 0.4322266 0.4687086 0.5089312 0.5662491 0.6522717 0.6949275 0.7450750 0.7932837 0.9700208 0.9919984 0.9983983 1.0493325 1.1149417 1.1688771 1.2015454 1.2095236 1.2895531 1.3125346 1.4321339 1.4786569 1.5867617 1.6246555 1.6504657 1.6710595 1.6816480 1.7060475 1.7303479 1.7766762 1.8372366 1.8515015 1.8557150 1.9357499 1.9768884 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2005.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 629.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.375 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.44000 0.00000 489 MATRIX SIZE 622 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993089 -3.4983739 -3.4950303 -3.4941144 -3.4914959 -3.4912933 -2.6570351 -2.6570050 -2.6568493 -2.6568136 -2.6542925 -2.6542479 -1.2930181 -1.2929987 -1.2929083 -1.2928518 -1.2925248 -1.2924850 -1.2921012 -1.2920569 -1.2910673 -1.2910552 -0.2117801 -0.1758100 0.0986703 0.1065997 0.1955130 0.2297323 0.2520146 0.2552939 0.2817567 0.2902052 0.3256667 0.3298224 0.3504212 0.3611032 0.4119849 0.4142200 0.4744256 0.4998648 0.7138170 0.7401862 0.7810437 0.8378479 0.9661829 1.0042083 1.0165637 1.0681663 1.0838122 1.1265744 1.2444217 1.2872088 1.3254742 1.3615057 1.4014089 1.4245952 1.4888288 1.5252883 1.5582656 1.5622936 1.6246358 1.6957567 1.7495019 1.7641105 1.8956293 1.9355899 1.9511909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 695.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.103 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.06667 490 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993090 -3.4983734 -3.4950302 -3.4941141 -3.4914944 -3.4912924 -2.6570350 -2.6570048 -2.6568492 -2.6568136 -2.6542921 -2.6542476 -1.2930034 -1.2929990 -1.2929070 -1.2928442 -1.2924955 -1.2924723 -1.2920932 -1.2920651 -1.2910539 -1.2910235 -0.2113179 -0.1759436 0.0968028 0.1052587 0.1967328 0.2297607 0.2508279 0.2578197 0.2815792 0.2897409 0.3254923 0.3300083 0.3503382 0.3605959 0.4085544 0.4216672 0.4762607 0.5005135 0.7049444 0.7389881 0.7859048 0.8469990 0.9558221 0.9871882 1.0186871 1.0453721 1.1023626 1.1565077 1.2428136 1.2844669 1.3285813 1.3594749 1.3888647 1.4161680 1.4921433 1.5128410 1.5507794 1.5983083 1.6421934 1.6937393 1.7521127 1.7680382 1.8906210 1.9083889 1.9702303 1.9996244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.206 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.13333 491 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993088 -3.4983736 -3.4950300 -3.4941137 -3.4914949 -3.4912929 -2.6570347 -2.6570046 -2.6568494 -2.6568137 -2.6542920 -2.6542480 -1.2930009 -1.2929858 -1.2929059 -1.2928269 -1.2924859 -1.2924701 -1.2921032 -1.2920749 -1.2910589 -1.2910349 -0.2099651 -0.1763678 0.0919181 0.1014829 0.1998414 0.2297412 0.2501658 0.2622175 0.2810915 0.2884456 0.3252145 0.3301754 0.3501262 0.3591259 0.4095865 0.4316049 0.4822551 0.5024404 0.6904285 0.7265909 0.8039586 0.8632169 0.9236271 0.9823841 0.9975056 1.0217666 1.1475066 1.1902557 1.2451199 1.2803774 1.3259990 1.3440618 1.3675551 1.4154865 1.4773531 1.5054723 1.5850412 1.6256245 1.6809538 1.6971378 1.7586557 1.7802931 1.8690027 1.8786351 1.9503851 1.9948750 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.44000 0.20000 492 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993086 -3.4983736 -3.4950294 -3.4941140 -3.4914954 -3.4912931 -2.6570344 -2.6570042 -2.6568497 -2.6568142 -2.6542917 -2.6542486 -1.2929912 -1.2929864 -1.2929056 -1.2928180 -1.2924843 -1.2924596 -1.2921209 -1.2921052 -1.2910542 -1.2910444 -0.2078249 -0.1771365 0.0856084 0.0959362 0.2037777 0.2295244 0.2507351 0.2668998 0.2804286 0.2866386 0.3251505 0.3298686 0.3498559 0.3572080 0.4154917 0.4406991 0.4931361 0.5056991 0.6784505 0.7091060 0.8220443 0.8592360 0.9100713 0.9621419 0.9853782 1.0208644 1.1760600 1.2084498 1.2582743 1.2784929 1.2929257 1.3369353 1.3644363 1.4170531 1.4680519 1.5290113 1.5974493 1.6626536 1.6842270 1.7415800 1.7661481 1.8025035 1.8344957 1.8596299 1.9095477 1.9719499 1.9963585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.861 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.44000 0.26667 493 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993078 -3.4983733 -3.4950288 -3.4941138 -3.4914959 -3.4912933 -2.6570339 -2.6570039 -2.6568498 -2.6568143 -2.6542912 -2.6542489 -1.2929932 -1.2929824 -1.2928555 -1.2928211 -1.2924826 -1.2924345 -1.2921427 -1.2921134 -1.2910596 -1.2910464 -0.2050809 -0.1783026 0.0794437 0.0895087 0.2077296 0.2290679 0.2520436 0.2709538 0.2797820 0.2848655 0.3253050 0.3290253 0.3495929 0.3555553 0.4239338 0.4481916 0.5064877 0.5120602 0.6711872 0.6924908 0.8039174 0.8549229 0.9058502 0.9639031 0.9920194 1.0198085 1.1741677 1.2080165 1.2345958 1.2865016 1.3001144 1.3160661 1.3992911 1.4108790 1.4855246 1.5599625 1.6038791 1.6571554 1.7099656 1.7620000 1.7734158 1.8196724 1.8374847 1.8432181 1.8804718 1.9384298 1.9617008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.44000 0.33333 494 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993076 -3.4983728 -3.4950294 -3.4941137 -3.4914952 -3.4912933 -2.6570335 -2.6570037 -2.6568502 -2.6568147 -2.6542907 -2.6542493 -1.2929952 -1.2929714 -1.2928568 -1.2928220 -1.2924557 -1.2924278 -1.2921573 -1.2921170 -1.2910650 -1.2910445 -0.2020235 -0.1798494 0.0745755 0.0831331 0.2112578 0.2284001 0.2535261 0.2733569 0.2793277 0.2839503 0.3255057 0.3279750 0.3493756 0.3544678 0.4318025 0.4548152 0.5132115 0.5280707 0.6670378 0.6815005 0.7698119 0.8301311 0.9256347 0.9833063 1.0076041 1.0182507 1.1549138 1.1899280 1.2067029 1.2478650 1.3281659 1.3493880 1.4009280 1.4453274 1.5143907 1.5938807 1.6094956 1.6422864 1.7021681 1.7428910 1.7743725 1.8185798 1.8480590 1.8678360 1.8870563 1.9002034 1.9559017 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 820.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.511 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.44000 0.40000 495 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993074 -3.4983726 -3.4950298 -3.4941140 -3.4914942 -3.4912936 -2.6570332 -2.6570035 -2.6568506 -2.6568152 -2.6542903 -2.6542495 -1.2929927 -1.2929675 -1.2928552 -1.2928244 -1.2924351 -1.2924088 -1.2921653 -1.2921294 -1.2910483 -1.2910182 -0.1991212 -0.1815716 0.0716816 0.0776868 0.2140661 0.2276117 0.2547875 0.2737715 0.2790280 0.2843429 0.3254558 0.3272606 0.3492275 0.3538762 0.4370070 0.4605035 0.5180327 0.5450704 0.6595335 0.6824358 0.7431171 0.7962178 0.9592261 0.9942213 1.0128783 1.0383934 1.1200266 1.1773252 1.1879048 1.2124571 1.3400836 1.3829263 1.4095993 1.4875804 1.5438487 1.6081957 1.6192001 1.6393720 1.6831484 1.7148961 1.7443531 1.8012560 1.8544695 1.8845822 1.8877807 1.9169153 1.9919332 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2648.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2383.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.44000 0.46667 496 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991713 -5.0991660 -3.4993076 -3.4983733 -3.4950292 -3.4941144 -3.4914953 -3.4912935 -2.6570332 -2.6570036 -2.6568508 -2.6568155 -2.6542904 -2.6542499 -1.2930085 -1.2929692 -1.2928649 -1.2928268 -1.2924374 -1.2924176 -1.2921869 -1.2921383 -1.2910555 -1.2910397 -0.1971741 -0.1828733 0.0708783 0.0740693 0.2157235 0.2269939 0.2555229 0.2734349 0.2788435 0.2850212 0.3251857 0.3270770 0.3491519 0.3536289 0.4393929 0.4638468 0.5210476 0.5566957 0.6531088 0.6859637 0.7337780 0.7696783 0.9910232 1.0010982 1.0070809 1.0562511 1.1010075 1.1493084 1.1863598 1.1945978 1.3490130 1.3765193 1.4541457 1.4970073 1.5738609 1.6025224 1.6222992 1.6445621 1.6823232 1.6971511 1.7154225 1.7779009 1.8432233 1.8748065 1.9122703 1.9595275 1.9921647 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) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 654.562 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.00000 497 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991694 -5.0991677 -3.4990328 -3.4987202 -3.4946916 -3.4943849 -3.4914279 -3.4913600 -2.6570287 -2.6570186 -2.6568370 -2.6568249 -2.6542772 -2.6542622 -1.2929927 -1.2929768 -1.2928790 -1.2928602 -1.2924857 -1.2924810 -1.2920921 -1.2920497 -1.2910490 -1.2910454 -0.1978861 -0.1856234 0.0969853 0.0999605 0.2112762 0.2241376 0.2525897 0.2526643 0.2844872 0.2869869 0.3273485 0.3288946 0.3524070 0.3568388 0.4074194 0.4076347 0.4821759 0.4908907 0.7218556 0.7327780 0.7921838 0.8130784 0.9858145 1.0035654 1.0274112 1.0514420 1.0895269 1.1071612 1.2553330 1.2705766 1.3656964 1.3879797 1.4022407 1.4374682 1.5036393 1.5211825 1.5457092 1.5495282 1.6043870 1.6443829 1.8060596 1.8125895 1.8848683 1.8959983 1.9811621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.06667 498 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991694 -5.0991676 -3.4990332 -3.4987196 -3.4946920 -3.4943848 -3.4914269 -3.4913592 -2.6570286 -2.6570188 -2.6568370 -2.6568251 -2.6542768 -2.6542619 -1.2929982 -1.2929870 -1.2928777 -1.2928570 -1.2924788 -1.2924760 -1.2920764 -1.2920725 -1.2910368 -1.2910186 -0.1975735 -0.1855087 0.0953141 0.0984517 0.2117952 0.2241056 0.2524742 0.2545386 0.2842606 0.2866774 0.3271119 0.3287674 0.3521004 0.3562489 0.4078472 0.4123229 0.4835928 0.4919568 0.7136593 0.7260458 0.8014129 0.8227632 0.9789448 0.9994472 1.0068154 1.0239060 1.1191812 1.1383771 1.2528808 1.2677911 1.3656900 1.3829399 1.3991648 1.4297630 1.4905915 1.4985038 1.5674737 1.5766780 1.6205036 1.6457097 1.8068210 1.8172555 1.8795006 1.8948360 1.9775877 1.9909303 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.915 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.48000 0.13333 499 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991694 -5.0991677 -3.4990333 -3.4987193 -3.4946919 -3.4943852 -3.4914276 -3.4913600 -2.6570286 -2.6570184 -2.6568372 -2.6568253 -2.6542769 -2.6542621 -1.2930048 -1.2929991 -1.2928743 -1.2928504 -1.2924892 -1.2924717 -1.2920984 -1.2920893 -1.2910433 -1.2910378 -0.1966695 -0.1851975 0.0907903 0.0942763 0.2131541 0.2240719 0.2539074 0.2577611 0.2836364 0.2858029 0.3265545 0.3283015 0.3513879 0.3548687 0.4131654 0.4207691 0.4880683 0.4952320 0.6980639 0.7105466 0.8220038 0.8426138 0.9448556 0.9700859 0.9970714 1.0108163 1.1637257 1.1799261 1.2517941 1.2653943 1.3445898 1.3603492 1.3966698 1.4290644 1.4783451 1.4975585 1.5719857 1.6089859 1.6559266 1.6736253 1.8085629 1.8294929 1.8625734 1.8906031 1.9459641 1.9641991 1.9851856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 834.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.296 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.48000 0.20000 500 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991694 -5.0991676 -3.4990324 -3.4987188 -3.4946918 -3.4943848 -3.4914276 -3.4913599 -2.6570282 -2.6570181 -2.6568372 -2.6568252 -2.6542767 -2.6542621 -1.2930011 -1.2929965 -1.2928316 -1.2928187 -1.2924688 -1.2924609 -1.2921058 -1.2920945 -1.2910340 -1.2910299 -0.1952746 -0.1847767 0.0846078 0.0883287 0.2149716 0.2241585 0.2562406 0.2614946 0.2827628 0.2845691 0.3259628 0.3275357 0.3506364 0.3534070 0.4218271 0.4307037 0.4961401 0.5009280 0.6830740 0.6936457 0.8388127 0.8546482 0.9158227 0.9366166 0.9985973 1.0112111 1.1873676 1.2005874 1.2682177 1.2831183 1.3008887 1.3224098 1.4052283 1.4370793 1.4878957 1.5129923 1.5686274 1.6095567 1.7024210 1.7268092 1.8075850 1.8343598 1.8501786 1.8819118 1.9085887 1.9344865 1.9821646 1.9836328 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1986.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 611.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 691.920 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.48000 0.26667 501 MATRIX SIZE 620 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991695 -5.0991677 -3.4990324 -3.4987192 -3.4946920 -3.4943850 -3.4914285 -3.4913606 -2.6570281 -2.6570181 -2.6568377 -2.6568257 -2.6542767 -2.6542626 -1.2930100 -1.2930055 -1.2928386 -1.2928262 -1.2924765 -1.2924582 -1.2921372 -1.2921260 -1.2910570 -1.2910461 -0.1935557 -0.1843756 0.0781112 0.0817216 0.2169005 0.2243694 0.2586840 0.2649121 0.2818414 0.2832714 0.3254828 0.3266275 0.3500247 0.3522767 0.4314149 0.4401107 0.5076944 0.5093912 0.6716738 0.6790683 0.8218701 0.8406886 0.9191034 0.9408018 1.0022077 1.0127083 1.1839006 1.1974636 1.2480589 1.2689870 1.3163459 1.3309338 1.4192936 1.4429052 1.5104208 1.5393433 1.5655048 1.6004278 1.7327762 1.7580860 1.8071548 1.8284328 1.8673156 1.8751749 1.8816293 1.9043713 1.9587674 1.9846960 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) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.48000 0.33333 502 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991694 -5.0991677 -3.4990319 -3.4987190 -3.4946920 -3.4943850 -3.4914281 -3.4913598 -2.6570278 -2.6570178 -2.6568381 -2.6568261 -2.6542763 -2.6542625 -1.2930062 -1.2930024 -1.2928386 -1.2928272 -1.2924487 -1.2924466 -1.2921469 -1.2921317 -1.2910474 -1.2910343 -0.1917410 -0.1841252 0.0724542 0.0755255 0.2187023 0.2246250 0.2606935 0.2673981 0.2810875 0.2822719 0.3251215 0.3258393 0.3496066 0.3515566 0.4395883 0.4478528 0.5185271 0.5228452 0.6647674 0.6697179 0.7870592 0.8075639 0.9468046 0.9692655 1.0074147 1.0142697 1.1697006 1.1851972 1.2053953 1.2250764 1.3655920 1.3696350 1.4414750 1.4468163 1.5350064 1.5639465 1.5731152 1.5924118 1.7148148 1.7357278 1.8062581 1.8397715 1.8713180 1.8817928 1.8908681 1.8996048 1.9511318 1.9881177 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2622.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.732 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.48000 0.40000 503 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991694 -5.0991677 -3.4990323 -3.4987187 -3.4946917 -3.4943852 -3.4914273 -3.4913600 -2.6570276 -2.6570177 -2.6568384 -2.6568266 -2.6542764 -2.6542626 -1.2930067 -1.2929841 -1.2928415 -1.2928296 -1.2924513 -1.2924249 -1.2921550 -1.2921352 -1.2910366 -1.2910313 -0.1901292 -0.1840970 0.0684690 0.0706360 0.2201561 0.2248002 0.2620393 0.2687164 0.2806210 0.2817746 0.3247584 0.3254055 0.3493550 0.3511587 0.4450528 0.4533967 0.5277934 0.5366761 0.6609763 0.6691310 0.7556739 0.7739752 0.9806463 0.9965821 1.0145565 1.0198291 1.1402995 1.1616325 1.1832980 1.1943596 1.3919003 1.4087188 1.4533282 1.4784274 1.5453848 1.5632004 1.5942623 1.6073161 1.6873435 1.7042415 1.7697103 1.7989978 1.8794703 1.9010280 1.9248848 1.9301128 1.9760202 1.9969486 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 668.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.46667 504 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991695 -5.0991677 -3.4990315 -3.4987189 -3.4946919 -3.4943855 -3.4914279 -3.4913600 -2.6570274 -2.6570176 -2.6568386 -2.6568267 -2.6542763 -2.6542628 -1.2929937 -1.2929778 -1.2928402 -1.2928266 -1.2924370 -1.2924135 -1.2921581 -1.2921489 -1.2910438 -1.2910347 -0.1891152 -0.1842036 0.0665965 0.0677780 0.2210027 0.2248602 0.2626954 0.2691594 0.2804228 0.2816513 0.3244879 0.3252673 0.3492391 0.3509831 0.4476953 0.4562942 0.5333650 0.5454528 0.6608261 0.6732222 0.7370357 0.7503335 1.0049650 1.0066500 1.0202170 1.0413820 1.1109865 1.1297098 1.1790241 1.1823754 1.4035866 1.4206475 1.4810068 1.5086945 1.5412054 1.5549772 1.6055198 1.6172893 1.6848006 1.6974144 1.7291355 1.7587588 1.8818947 1.9021806 1.9482958 1.9542722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2023.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 593.453 Mflops Seclr4(Backtransform (CPU)) : 0.010 633.482 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.00000 505 MATRIX SIZE 606 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991792 -5.0991607 -3.5000612 -3.4967917 -3.4965708 -3.4933541 -3.4917523 -3.4910404 -2.6570243 -2.6569179 -2.6568972 -2.6567729 -2.6543542 -2.6541979 -1.2930245 -1.2928967 -1.2928687 -1.2928075 -1.2924542 -1.2923594 -1.2921653 -1.2919990 -1.2911240 -1.2911179 -0.2703788 -0.1648194 0.1291835 0.1514855 0.1765019 0.1819919 0.2430287 0.2601388 0.2839041 0.3100079 0.3248146 0.3290758 0.3632904 0.3651479 0.4509320 0.4854809 0.5000440 0.5026443 0.6886677 0.7338930 0.8618928 0.8880328 0.9516154 0.9570497 0.9972037 1.0061774 1.0918170 1.1165164 1.2456420 1.2570746 1.2982310 1.3119417 1.3359517 1.3651815 1.4250947 1.4831158 1.5124187 1.5605230 1.6268810 1.7117624 1.7244788 1.7545145 1.8903294 1.9312462 1.9875665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 602.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.885 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.24000 0.06667 506 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991792 -5.0991607 -3.5000618 -3.4967923 -3.4965709 -3.4933544 -3.4917514 -3.4910420 -2.6570242 -2.6569179 -2.6568974 -2.6567730 -2.6543538 -2.6541981 -1.2930560 -1.2929249 -1.2928732 -1.2928234 -1.2924553 -1.2923549 -1.2921620 -1.2920009 -1.2911440 -1.2910936 -0.2696240 -0.1661603 0.1279629 0.1507044 0.1771739 0.1847377 0.2424593 0.2600283 0.2852628 0.3083784 0.3248788 0.3315506 0.3632974 0.3651316 0.4493960 0.4831567 0.4842827 0.5204648 0.6944431 0.7359211 0.8539135 0.8689951 0.9455664 0.9739388 1.0069726 1.0105943 1.0958799 1.1150996 1.2088923 1.2790067 1.2805768 1.3103491 1.3289154 1.3977172 1.4335259 1.4858084 1.5163890 1.5532342 1.6354922 1.6697196 1.7544867 1.7762660 1.8586373 1.9622333 1.9853026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.670 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.13333 507 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991792 -5.0991606 -3.5000617 -3.4967923 -3.4965708 -3.4933545 -3.4917505 -3.4910418 -2.6570238 -2.6569178 -2.6568975 -2.6567734 -2.6543527 -2.6541989 -1.2930534 -1.2929251 -1.2928787 -1.2928238 -1.2924549 -1.2923466 -1.2921656 -1.2920150 -1.2911211 -1.2910977 -0.2673901 -0.1700351 0.1252366 0.1485918 0.1791606 0.1916506 0.2407643 0.2597922 0.2886452 0.3054335 0.3251024 0.3374029 0.3632933 0.3651134 0.4448420 0.4669885 0.4816361 0.5394290 0.7107973 0.7414850 0.8285926 0.8388556 0.9456972 0.9954639 1.0093295 1.0288065 1.1108130 1.1153301 1.1666650 1.2265967 1.2967573 1.3005691 1.3651816 1.4149734 1.4586296 1.4919631 1.5345198 1.5394879 1.6326934 1.6581810 1.7586989 1.8131337 1.8429062 1.9717815 1.9726351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.770 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.20000 508 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991792 -5.0991606 -3.5000616 -3.4967919 -3.4965705 -3.4933559 -3.4917508 -3.4910418 -2.6570235 -2.6569177 -2.6568977 -2.6567741 -2.6543514 -2.6542003 -1.2930471 -1.2929346 -1.2928713 -1.2928489 -1.2924339 -1.2923504 -1.2921547 -1.2920367 -1.2911263 -1.2911021 -0.2637826 -0.1760235 0.1225821 0.1454821 0.1823583 0.2003542 0.2379815 0.2595766 0.2910515 0.3051302 0.3254496 0.3445972 0.3632863 0.3650830 0.4378238 0.4539764 0.4791118 0.5570203 0.7355663 0.7468944 0.7931752 0.8180567 0.9491341 1.0055322 1.0131167 1.0405217 1.1033869 1.1254631 1.1611750 1.1710382 1.2948884 1.3113053 1.3997903 1.4109595 1.4794096 1.4878493 1.5325439 1.5863447 1.6070983 1.6898613 1.7398454 1.8117669 1.8966452 1.9322462 1.9377435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2584.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2326.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.030 217.479 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.24000 0.26667 509 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991793 -5.0991607 -3.5000617 -3.4967934 -3.4965704 -3.4933561 -3.4917514 -3.4910430 -2.6570229 -2.6569176 -2.6568985 -2.6567747 -2.6543500 -2.6542023 -1.2930494 -1.2929397 -1.2928900 -1.2928581 -1.2924091 -1.2923689 -1.2921745 -1.2920650 -1.2911596 -1.2911142 -0.2590120 -0.1834761 0.1209672 0.1416947 0.1865763 0.2090313 0.2342198 0.2594690 0.2892382 0.3104353 0.3258680 0.3513385 0.3632820 0.3650357 0.4297757 0.4458624 0.4773735 0.5713411 0.7354251 0.7665316 0.7763331 0.8044514 0.9545633 0.9935262 1.0179719 1.0457257 1.0899440 1.1151130 1.1209904 1.2100753 1.2919543 1.3227321 1.3984706 1.4249181 1.4451098 1.5208026 1.5578282 1.5889802 1.6412122 1.7112579 1.7266058 1.8258255 1.8747796 1.8932537 1.9616017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.103 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.24000 0.33333 510 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991792 -5.0991607 -3.5000627 -3.4967930 -3.4965708 -3.4933558 -3.4917511 -3.4910438 -2.6570225 -2.6569174 -2.6568989 -2.6567751 -2.6543486 -2.6542036 -1.2930452 -1.2929495 -1.2929163 -1.2928540 -1.2923969 -1.2923459 -1.2922007 -1.2920684 -1.2911581 -1.2911432 -0.2534810 -0.1915203 0.1206994 0.1375835 0.1914847 0.2165351 0.2297167 0.2594971 0.2856757 0.3183235 0.3263089 0.3552346 0.3632894 0.3649887 0.4223393 0.4444748 0.4763238 0.5796245 0.7121907 0.7646000 0.8017229 0.8127931 0.9593222 0.9709805 1.0221151 1.0308968 1.0559569 1.0947686 1.1374399 1.2616579 1.2917374 1.3242144 1.3845144 1.4120103 1.4424849 1.5574943 1.5679066 1.5904817 1.6908898 1.7017927 1.7614190 1.8008662 1.8591032 1.8681654 1.9524715 1.9954625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2609.835 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.206 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.24000 0.40000 511 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991793 -5.0991607 -3.5000636 -3.4967928 -3.4965713 -3.4933557 -3.4917511 -3.4910442 -2.6570222 -2.6569174 -2.6568991 -2.6567756 -2.6543473 -2.6542050 -1.2930249 -1.2929551 -1.2929241 -1.2928603 -1.2923922 -1.2923301 -1.2922095 -1.2921106 -1.2911540 -1.2911257 -0.2480022 -0.1989292 0.1216451 0.1336055 0.1964645 0.2221006 0.2250407 0.2596136 0.2823900 0.3262147 0.3266840 0.3549476 0.3632870 0.3649498 0.4167554 0.4492239 0.4757613 0.5798240 0.6978461 0.7498952 0.8356488 0.8386385 0.9346394 0.9731915 1.0026764 1.0129865 1.0359004 1.0833124 1.1722262 1.2903570 1.2933126 1.3270942 1.3727552 1.3979061 1.4422007 1.5548854 1.5960542 1.6087088 1.7140556 1.7231957 1.7534296 1.7844788 1.8570218 1.8835142 1.9041818 1.9719524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.783 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.24000 0.46667 512 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991793 -5.0991607 -3.5000634 -3.4967928 -3.4965721 -3.4933557 -3.4917504 -3.4910441 -2.6570219 -2.6569174 -2.6568993 -2.6567757 -2.6543464 -2.6542052 -1.2930245 -1.2929554 -1.2929239 -1.2928679 -1.2923477 -1.2923284 -1.2921972 -1.2921252 -1.2911331 -1.2910953 -0.2442047 -0.2037710 0.1231086 0.1306010 0.2001265 0.2215341 0.2251052 0.2597330 0.2804159 0.3268996 0.3319935 0.3524767 0.3632883 0.3649219 0.4137796 0.4548381 0.4755145 0.5758884 0.6937819 0.7399930 0.8629576 0.8698888 0.9029107 0.9682739 0.9841418 0.9974067 1.0386632 1.0766327 1.2065268 1.2661409 1.2949463 1.3625542 1.3658857 1.3984566 1.4226569 1.5481064 1.6248796 1.6304936 1.6979300 1.7082400 1.7766149 1.8129710 1.8326842 1.8570382 1.9195659 1.9826933 1.9853356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 637.670 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.00000 513 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000801 -3.4972177 -3.4961549 -3.4933457 -3.4917061 -3.4910843 -2.6570333 -2.6569411 -2.6568879 -2.6567784 -2.6543428 -2.6542056 -1.2929644 -1.2929601 -1.2928928 -1.2928202 -1.2924746 -1.2924015 -1.2921409 -1.2920046 -1.2911024 -1.2910558 -0.2586172 -0.1619162 0.1409637 0.1439794 0.1571949 0.1911691 0.2462021 0.2632501 0.2804100 0.3045355 0.3190631 0.3290345 0.3614826 0.3638653 0.4504423 0.4660104 0.4879002 0.4956434 0.6835422 0.7119693 0.8317683 0.9064238 0.9213366 0.9781940 1.0133464 1.0527491 1.0992591 1.1493694 1.2428940 1.2612791 1.3076015 1.3141150 1.3505112 1.3615868 1.4613586 1.4996165 1.5075081 1.5834630 1.6260013 1.6881978 1.6924663 1.7754672 1.9109525 1.9270964 1.9667980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1164.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 213.957 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.28000 0.06667 514 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000800 -3.4972182 -3.4961549 -3.4933462 -3.4917053 -3.4910856 -2.6570333 -2.6569411 -2.6568882 -2.6567785 -2.6543424 -2.6542062 -1.2929866 -1.2929514 -1.2928708 -1.2928322 -1.2924748 -1.2923942 -1.2921481 -1.2920121 -1.2911045 -1.2910720 -0.2578930 -0.1630678 0.1384995 0.1420713 0.1602540 0.1936234 0.2454705 0.2630856 0.2818210 0.3030519 0.3191848 0.3311917 0.3614678 0.3638817 0.4470544 0.4628384 0.4822639 0.5067959 0.6878592 0.7152613 0.8239354 0.8825526 0.9345423 0.9773454 1.0309261 1.0537419 1.1019512 1.1453275 1.2078855 1.2779083 1.2937052 1.3224100 1.3352532 1.3954916 1.4698299 1.4974624 1.5144350 1.5709806 1.6337519 1.6544928 1.7401069 1.7799426 1.8789861 1.9342246 1.9870604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 648.202 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.28000 0.13333 515 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000808 -3.4972184 -3.4961550 -3.4933461 -3.4917056 -3.4910859 -2.6570331 -2.6569409 -2.6568887 -2.6567789 -2.6543418 -2.6542070 -1.2929853 -1.2929624 -1.2928766 -1.2928515 -1.2924822 -1.2923893 -1.2921530 -1.2920295 -1.2911088 -1.2910890 -0.2557513 -0.1664141 0.1323905 0.1399485 0.1653084 0.2000261 0.2433204 0.2627406 0.2854903 0.2999047 0.3195821 0.3364139 0.3614521 0.3639548 0.4384725 0.4559983 0.4790831 0.5231165 0.6995839 0.7251482 0.8066119 0.8417924 0.9537165 0.9818803 1.0470641 1.0584139 1.1181157 1.1316317 1.1779075 1.2253334 1.3020655 1.3359014 1.3603171 1.4112945 1.4876497 1.5002496 1.5366532 1.5500201 1.6327499 1.6543477 1.7837375 1.7979823 1.8423261 1.9351962 1.9963769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.912 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.20000 516 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000807 -3.4972182 -3.4961545 -3.4933448 -3.4917059 -3.4910856 -2.6570324 -2.6569405 -2.6568888 -2.6567790 -2.6543404 -2.6542083 -1.2929782 -1.2929402 -1.2928667 -1.2928308 -1.2924592 -1.2923847 -1.2921511 -1.2920413 -1.2910934 -1.2910795 -0.2522953 -0.1716366 0.1266895 0.1372284 0.1703828 0.2082261 0.2398785 0.2624461 0.2886587 0.2985309 0.3202384 0.3426902 0.3614343 0.3640701 0.4286000 0.4492619 0.4778933 0.5395531 0.7151378 0.7405220 0.7888486 0.8002308 0.9679680 0.9918331 1.0459816 1.0619230 1.1007832 1.1479093 1.1713738 1.1800991 1.2988673 1.3419335 1.4022498 1.4051420 1.4662389 1.5309430 1.5482032 1.5833298 1.6181122 1.6832736 1.7654297 1.8276640 1.8653835 1.9302071 1.9559197 1.9977289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.042 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.26667 517 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000807 -3.4972183 -3.4961542 -3.4933446 -3.4917054 -3.4910867 -2.6570318 -2.6569403 -2.6568892 -2.6567796 -2.6543391 -2.6542099 -1.2929732 -1.2929397 -1.2928652 -1.2928363 -1.2924318 -1.2923820 -1.2921567 -1.2920565 -1.2911223 -1.2910798 -0.2477307 -0.1782169 0.1226176 0.1339134 0.1756048 0.2163149 0.2353811 0.2623018 0.2867454 0.3032742 0.3211476 0.3478788 0.3613997 0.3641538 0.4202052 0.4454212 0.4773832 0.5543554 0.7233952 0.7546506 0.7648636 0.7880493 0.9753370 0.9868460 1.0503087 1.0601915 1.0845705 1.1188542 1.1462386 1.2275928 1.2951986 1.3400845 1.3877315 1.4343883 1.4473640 1.5596402 1.5751305 1.5992324 1.6422284 1.7137459 1.7355260 1.8453344 1.8916159 1.9094758 1.9378343 1.9644451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.33333 518 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000815 -3.4972183 -3.4961544 -3.4933447 -3.4917058 -3.4910869 -2.6570313 -2.6569401 -2.6568896 -2.6567802 -2.6543378 -2.6542112 -1.2929713 -1.2929512 -1.2928820 -1.2928453 -1.2924131 -1.2923760 -1.2921704 -1.2920951 -1.2911274 -1.2910819 -0.2424447 -0.1854168 0.1204265 0.1302984 0.1809652 0.2231418 0.2303012 0.2623281 0.2829116 0.3102086 0.3225045 0.3499639 0.3613587 0.3640035 0.4138783 0.4471681 0.4771524 0.5658413 0.7060725 0.7415702 0.7754322 0.8117432 0.9535771 0.9876606 1.0390537 1.0514500 1.0830917 1.1052972 1.1374257 1.2804835 1.2911227 1.3236030 1.3696886 1.4352739 1.4620448 1.5855417 1.5922667 1.6110411 1.6787236 1.7210420 1.7566293 1.8252304 1.8758461 1.8867197 1.9335588 1.9667133 1.9906149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.28000 0.40000 519 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000817 -3.4972180 -3.4961556 -3.4933443 -3.4917057 -3.4910875 -2.6570308 -2.6569400 -2.6568900 -2.6567806 -2.6543368 -2.6542122 -1.2929620 -1.2929532 -1.2928815 -1.2928489 -1.2923872 -1.2923660 -1.2922182 -1.2921104 -1.2911178 -1.2910900 -0.2372098 -0.1921372 0.1200133 0.1267493 0.1859397 0.2249769 0.2285406 0.2625004 0.2794471 0.3157690 0.3249975 0.3485476 0.3613268 0.3637114 0.4093709 0.4539695 0.4770705 0.5722650 0.6848018 0.7266623 0.8029110 0.8438355 0.9179883 0.9959145 1.0030876 1.0360283 1.0835516 1.1254898 1.1405489 1.2682641 1.3061730 1.3350998 1.3619096 1.4363825 1.4670603 1.5717730 1.6194366 1.6446865 1.6990306 1.7454634 1.7699939 1.7984635 1.8503595 1.8780049 1.9182099 1.9664308 1.9779882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.46667 520 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991776 -5.0991614 -3.5000817 -3.4972178 -3.4961560 -3.4933443 -3.4917046 -3.4910876 -2.6570305 -2.6569400 -2.6568901 -2.6567808 -2.6543361 -2.6542125 -1.2929577 -1.2929519 -1.2928833 -1.2928514 -1.2923728 -1.2923541 -1.2921931 -1.2921269 -1.2911009 -1.2910619 -0.2335754 -0.1965809 0.1210470 0.1237130 0.1892607 0.2217548 0.2311240 0.2626870 0.2773515 0.3181602 0.3283755 0.3457453 0.3613082 0.3635351 0.4069398 0.4603936 0.4770779 0.5738000 0.6734250 0.7182835 0.8316905 0.8689134 0.8882557 0.9679487 1.0080792 1.0220550 1.0874962 1.1211620 1.1734015 1.2344587 1.3063608 1.3438673 1.3901349 1.4387072 1.4509968 1.5639232 1.6343442 1.6747469 1.7198621 1.7366786 1.7712136 1.8098576 1.8138851 1.8670840 1.9323241 1.9666387 1.9845992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.835 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.00000 521 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991623 -3.5000454 -3.4976358 -3.4957482 -3.4933877 -3.4916561 -3.4911330 -2.6570411 -2.6569637 -2.6568777 -2.6567847 -2.6543304 -2.6542150 -1.2929765 -1.2929274 -1.2929058 -1.2927976 -1.2925060 -1.2924398 -1.2921124 -1.2920136 -1.2910777 -1.2910302 -0.2456202 -0.1602133 0.1329599 0.1376513 0.1568179 0.2020441 0.2488787 0.2672814 0.2760646 0.2993805 0.3155719 0.3286091 0.3576181 0.3645611 0.4469176 0.4505764 0.4695101 0.4933410 0.6858621 0.6951553 0.8026874 0.8897157 0.9270965 0.9940793 1.0293765 1.1030341 1.1075462 1.1594077 1.2479490 1.2553909 1.3117180 1.3257241 1.3672874 1.3704067 1.4623392 1.5304960 1.5368048 1.6007164 1.6050969 1.6653170 1.6927447 1.8095284 1.8670761 1.9142630 1.9887219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.088 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.06667 522 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991623 -3.5000451 -3.4976365 -3.4957481 -3.4933879 -3.4916552 -3.4911345 -2.6570410 -2.6569639 -2.6568782 -2.6567849 -2.6543302 -2.6542156 -1.2929805 -1.2929296 -1.2929078 -1.2927986 -1.2925129 -1.2924414 -1.2921373 -1.2920403 -1.2910837 -1.2910486 -0.2449379 -0.1611398 0.1321856 0.1344804 0.1592241 0.2042921 0.2479605 0.2670307 0.2775187 0.2980838 0.3157553 0.3303716 0.3576141 0.3646196 0.4385674 0.4515288 0.4743107 0.4961843 0.6834726 0.7042080 0.7951396 0.8878336 0.9177186 0.9919397 1.0491791 1.1025459 1.1094789 1.1465983 1.2255304 1.2870702 1.2922062 1.3218420 1.3570003 1.3941588 1.4768510 1.5151641 1.5511080 1.5829480 1.6122984 1.6701698 1.7138584 1.8141275 1.8629293 1.8973366 1.9920565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.936 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.13333 523 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991623 -3.5000447 -3.4976364 -3.4957480 -3.4933881 -3.4916556 -3.4911343 -2.6570407 -2.6569636 -2.6568785 -2.6567852 -2.6543296 -2.6542162 -1.2929719 -1.2929316 -1.2929025 -1.2928024 -1.2924908 -1.2924259 -1.2921344 -1.2920330 -1.2910767 -1.2910573 -0.2429224 -0.1638503 0.1273924 0.1309216 0.1637851 0.2100593 0.2453776 0.2665425 0.2813125 0.2949932 0.3163788 0.3346238 0.3576044 0.3647833 0.4272948 0.4493459 0.4790798 0.5062494 0.6851413 0.7210690 0.7796590 0.8546232 0.9312827 0.9929618 1.0622199 1.0960224 1.1232376 1.1351374 1.2126365 1.2386421 1.3067222 1.3469997 1.3631405 1.3962692 1.4866801 1.5222623 1.5671820 1.5734099 1.6313498 1.6635385 1.7654669 1.8217579 1.8422093 1.8815532 1.9914485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.32000 0.20000 524 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991623 -3.5000452 -3.4976365 -3.4957478 -3.4933879 -3.4916558 -3.4911343 -2.6570401 -2.6569634 -2.6568787 -2.6567857 -2.6543285 -2.6542173 -1.2929708 -1.2929288 -1.2928997 -1.2927993 -1.2924806 -1.2924171 -1.2921464 -1.2920484 -1.2910708 -1.2910618 -0.2396755 -0.1681360 0.1209684 0.1281636 0.1686452 0.2172795 0.2414817 0.2661018 0.2855676 0.2922157 0.3174456 0.3394039 0.3575952 0.3649016 0.4183267 0.4464452 0.4804997 0.5209399 0.6927293 0.7346856 0.7710212 0.8118463 0.9537580 0.9957988 1.0437930 1.0814526 1.1228592 1.1755093 1.1812633 1.2159845 1.2984218 1.3604656 1.3813179 1.4000629 1.4643792 1.5669042 1.5738644 1.6049011 1.6510757 1.6603968 1.7888537 1.8240187 1.8499267 1.8780049 1.9722414 1.9881944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.26667 525 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991623 -3.5000451 -3.4976366 -3.4957472 -3.4933876 -3.4916554 -3.4911353 -2.6570395 -2.6569630 -2.6568790 -2.6567863 -2.6543273 -2.6542186 -1.2929651 -1.2929233 -1.2928972 -1.2927950 -1.2924521 -1.2924118 -1.2921512 -1.2920645 -1.2910988 -1.2910584 -0.2353965 -0.1736267 0.1158799 0.1248714 0.1736314 0.2241374 0.2367652 0.2658384 0.2843764 0.2954180 0.3189669 0.3427025 0.3575661 0.3646532 0.4127053 0.4456897 0.4808437 0.5362386 0.7009116 0.7320666 0.7685381 0.7919032 0.9596201 0.9955185 1.0360492 1.0672315 1.1177000 1.1412100 1.1937825 1.2464309 1.2885973 1.3440548 1.3612487 1.4455883 1.4625933 1.5790343 1.6156365 1.6336399 1.6564029 1.6915432 1.7518532 1.8576637 1.8709101 1.8828003 1.9335057 1.9583453 1.9850089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.179 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.33333 526 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991623 -3.5000454 -3.4976366 -3.4957474 -3.4933875 -3.4916557 -3.4911356 -2.6570389 -2.6569628 -2.6568793 -2.6567869 -2.6543262 -2.6542198 -1.2929690 -1.2929271 -1.2928935 -1.2927984 -1.2924230 -1.2924048 -1.2921718 -1.2920999 -1.2910999 -1.2910608 -0.2304538 -0.1797461 0.1126201 0.1213728 0.1786272 0.2283857 0.2330876 0.2657946 0.2805523 0.3011301 0.3210762 0.3432203 0.3575221 0.3639612 0.4092869 0.4495584 0.4810332 0.5503112 0.6924882 0.7298488 0.7498463 0.8204419 0.9311223 1.0026448 1.0428912 1.0562879 1.0912304 1.1381513 1.1901906 1.2720862 1.2957919 1.3200222 1.3490636 1.4726257 1.4804480 1.6026496 1.6208738 1.6549371 1.6793358 1.7235652 1.7494188 1.8416192 1.8662228 1.8820413 1.9165648 1.9523579 1.9698243 1.9933752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.32000 0.40000 527 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991623 -3.5000462 -3.4976364 -3.4957484 -3.4933871 -3.4916555 -3.4911362 -2.6570384 -2.6569627 -2.6568798 -2.6567873 -2.6543253 -2.6542206 -1.2929781 -1.2929168 -1.2929002 -1.2928132 -1.2924081 -1.2923921 -1.2922050 -1.2921157 -1.2910947 -1.2910604 -0.2255674 -0.1855630 0.1111531 0.1181486 0.1831178 0.2254112 0.2354594 0.2659696 0.2770813 0.3057041 0.3239133 0.3411606 0.3574849 0.3633169 0.4067073 0.4569781 0.4813765 0.5619652 0.6728780 0.7123192 0.7712594 0.8492936 0.8982041 1.0066467 1.0164623 1.0510907 1.1050189 1.1432132 1.1846773 1.2395397 1.3026005 1.3255298 1.3685840 1.4818071 1.4949359 1.6054070 1.6326886 1.6767306 1.6947838 1.7565325 1.7646562 1.8207725 1.8381818 1.8671297 1.9118406 1.9312931 1.9565189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1158.290 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.157 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.32000 0.46667 528 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991759 -5.0991622 -3.5000456 -3.4976362 -3.4957479 -3.4933871 -3.4916545 -3.4911355 -2.6570380 -2.6569625 -2.6568799 -2.6567875 -2.6543247 -2.6542206 -1.2929691 -1.2929111 -1.2928962 -1.2928067 -1.2923774 -1.2923609 -1.2921934 -1.2921282 -1.2910705 -1.2910375 -0.2221740 -0.1894693 0.1109725 0.1159373 0.1860069 0.2224399 0.2376087 0.2662262 0.2749236 0.3080976 0.3268059 0.3383561 0.3574670 0.3629974 0.4051481 0.4628685 0.4818789 0.5692777 0.6579293 0.7029439 0.7984817 0.8455837 0.8976421 0.9765606 1.0238399 1.0388658 1.1360311 1.1471590 1.1818416 1.2032318 1.3037918 1.3184348 1.4127769 1.4727435 1.4967732 1.5975248 1.6450156 1.7027339 1.7245457 1.7471856 1.7770375 1.7944123 1.8187047 1.8766288 1.9105195 1.9187067 1.9516403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 648.202 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.00000 529 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991742 -5.0991633 -3.4999563 -3.4980408 -3.4953564 -3.4934819 -3.4916020 -3.4911877 -2.6570466 -2.6569857 -2.6568673 -2.6567928 -2.6543174 -2.6542259 -1.2930069 -1.2929543 -1.2928562 -1.2927851 -1.2925297 -1.2924739 -1.2921094 -1.2920256 -1.2910565 -1.2910433 -0.2317267 -0.1604687 0.1208132 0.1231022 0.1722866 0.2132658 0.2509642 0.2696975 0.2716310 0.2944849 0.3146355 0.3278542 0.3540822 0.3652547 0.4312086 0.4450602 0.4563167 0.4896968 0.6845138 0.6935666 0.7767973 0.8590050 0.9496787 1.0093875 1.0455372 1.1030790 1.1428189 1.1518281 1.2446870 1.2692992 1.3379771 1.3402471 1.3784213 1.3824268 1.4519566 1.5577461 1.5646754 1.5792977 1.6182579 1.6543283 1.7281062 1.7684357 1.8811943 1.8849628 1.9793063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.06667 530 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991741 -5.0991633 -3.4999560 -3.4980399 -3.4953563 -3.4934819 -3.4916007 -3.4911874 -2.6570465 -2.6569854 -2.6568671 -2.6567929 -2.6543170 -2.6542258 -1.2929977 -1.2929544 -1.2928560 -1.2927789 -1.2925257 -1.2924652 -1.2920939 -1.2920413 -1.2910433 -1.2910236 -0.2311019 -0.1611392 0.1190301 0.1224763 0.1727936 0.2152928 0.2496758 0.2705769 0.2721395 0.2934493 0.3148332 0.3291639 0.3540910 0.3652983 0.4249087 0.4456320 0.4633465 0.4903755 0.6770120 0.7058942 0.7701520 0.8658664 0.9302196 1.0067703 1.0659877 1.1037406 1.1161284 1.1678415 1.2427424 1.2836190 1.3141013 1.3382353 1.3763816 1.3853525 1.4780323 1.5200684 1.5857076 1.5931879 1.6143462 1.6777903 1.7254533 1.7716751 1.8756295 1.8783662 1.9712329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.219 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.36000 0.13333 531 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991742 -5.0991633 -3.4999560 -3.4980408 -3.4953562 -3.4934822 -3.4916019 -3.4911875 -2.6570462 -2.6569855 -2.6568675 -2.6567933 -2.6543167 -2.6542267 -1.2930048 -1.2929559 -1.2928741 -1.2927856 -1.2925266 -1.2924730 -1.2921334 -1.2920565 -1.2910614 -1.2910487 -0.2292597 -0.1631217 0.1146365 0.1205512 0.1743336 0.2203210 0.2464934 0.2705372 0.2756762 0.2907547 0.3155092 0.3322150 0.3541001 0.3653028 0.4162828 0.4447334 0.4757880 0.4937364 0.6725384 0.7207264 0.7605962 0.8627559 0.9125381 1.0072276 1.0591040 1.0883335 1.1414779 1.1760274 1.2322340 1.2656150 1.3276318 1.3321401 1.3736269 1.3827090 1.4819105 1.5329279 1.6003134 1.6068019 1.6281230 1.7051125 1.7383141 1.7791254 1.8474222 1.8708596 1.9695117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.36000 0.20000 532 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991742 -5.0991633 -3.4999553 -3.4980408 -3.4953559 -3.4934816 -3.4916014 -3.4911871 -2.6570455 -2.6569851 -2.6568679 -2.6567936 -2.6543158 -2.6542273 -1.2929978 -1.2929455 -1.2928648 -1.2927809 -1.2924806 -1.2924574 -1.2921416 -1.2920334 -1.2910554 -1.2910444 -0.2263004 -0.1663094 0.1093599 0.1175475 0.1768690 0.2261878 0.2424682 0.2700503 0.2806888 0.2873642 0.3167188 0.3353277 0.3541062 0.3649020 0.4110140 0.4438074 0.4830239 0.5042176 0.6746473 0.7185509 0.7703081 0.8263103 0.9291908 1.0060496 1.0240427 1.0830751 1.1741787 1.1908937 1.2024311 1.2520147 1.3131175 1.3519446 1.3636657 1.3944161 1.4697474 1.5881125 1.6076970 1.6304339 1.6564067 1.6985787 1.7766816 1.7991043 1.8085823 1.8630532 1.9771480 1.9814118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 623.730 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.26667 533 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991742 -5.0991633 -3.4999558 -3.4980405 -3.4953557 -3.4934816 -3.4916013 -3.4911879 -2.6570449 -2.6569847 -2.6568682 -2.6567943 -2.6543148 -2.6542284 -1.2929937 -1.2929423 -1.2928620 -1.2927732 -1.2924612 -1.2924396 -1.2921570 -1.2920795 -1.2910620 -1.2910392 -0.2224174 -0.1704894 0.1046390 0.1138435 0.1801857 0.2303907 0.2391270 0.2696255 0.2821874 0.2876095 0.3184107 0.3369767 0.3540771 0.3638818 0.4092388 0.4449920 0.4854313 0.5196441 0.6801628 0.7082265 0.7765559 0.8049950 0.9355654 0.9929656 1.0223003 1.0743210 1.1393367 1.1949146 1.2249230 1.2707668 1.2895936 1.3325585 1.3459518 1.4428719 1.4823764 1.6073893 1.6450322 1.6587922 1.6906368 1.6913585 1.7628817 1.7926837 1.8388417 1.8653186 1.9339461 1.9559893 1.9914554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.296 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.36000 0.33333 534 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991742 -5.0991633 -3.4999556 -3.4980403 -3.4953558 -3.4934817 -3.4916014 -3.4911884 -2.6570443 -2.6569845 -2.6568686 -2.6567949 -2.6543140 -2.6542294 -1.2929919 -1.2929425 -1.2928632 -1.2927813 -1.2924419 -1.2924198 -1.2921742 -1.2921081 -1.2910810 -1.2910425 -0.2179549 -0.1752703 0.1013218 0.1099094 0.1839047 0.2292377 0.2399794 0.2694199 0.2787255 0.2924695 0.3205581 0.3365467 0.3540075 0.3627219 0.4086143 0.4497364 0.4868211 0.5357023 0.6750972 0.7121785 0.7453759 0.8305891 0.9082634 1.0082334 1.0315877 1.0618230 1.0995623 1.1984241 1.2329146 1.2531271 1.3031808 1.3208252 1.3419753 1.4883706 1.5053210 1.6191398 1.6608762 1.6755160 1.7031120 1.7187133 1.7566609 1.7985742 1.8343365 1.8739791 1.8915996 1.9523186 1.9692421 1.9959504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.40000 535 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991742 -5.0991633 -3.4999554 -3.4980404 -3.4953551 -3.4934815 -3.4916020 -3.4911879 -2.6570438 -2.6569839 -2.6568688 -2.6567952 -2.6543132 -2.6542298 -1.2929894 -1.2929220 -1.2928531 -1.2927762 -1.2924139 -1.2923884 -1.2921978 -1.2921243 -1.2910624 -1.2910389 -0.2135644 -0.1799322 0.0996989 0.1062942 0.1874011 0.2255437 0.2426688 0.2695028 0.2754706 0.2964060 0.3231090 0.3344698 0.3539492 0.3619351 0.4076656 0.4562939 0.4882363 0.5508376 0.6610528 0.7078973 0.7440265 0.8410657 0.8936744 1.0184616 1.0264132 1.0583917 1.0856711 1.2019218 1.2111699 1.2369365 1.2994727 1.3100263 1.3881065 1.5077426 1.5335588 1.6380233 1.6507968 1.6684335 1.7298741 1.7340956 1.7693374 1.8043354 1.8313124 1.8527670 1.8728656 1.9318699 1.9493795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 602.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.36000 0.46667 536 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991742 -5.0991633 -3.4999561 -3.4980401 -3.4953550 -3.4934821 -3.4916008 -3.4911879 -2.6570438 -2.6569838 -2.6568690 -2.6567957 -2.6543129 -2.6542301 -1.2929995 -1.2929324 -1.2928598 -1.2927872 -1.2924125 -1.2923791 -1.2922030 -1.2921346 -1.2910542 -1.2910415 -0.2105230 -0.1831304 0.0994778 0.1037821 0.1896699 0.2229489 0.2443648 0.2698439 0.2733002 0.2985369 0.3255878 0.3319820 0.3539096 0.3615945 0.4068558 0.4607570 0.4894476 0.5618558 0.6488053 0.6956137 0.7676790 0.8174758 0.9143058 0.9894989 1.0365386 1.0508240 1.1092033 1.1724214 1.2047864 1.2397175 1.2965837 1.3006569 1.4356952 1.4971155 1.5494099 1.6392360 1.6585861 1.6791947 1.7293524 1.7402875 1.7629028 1.8031845 1.8392014 1.8445905 1.8819683 1.9082001 1.9363749 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 654.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.00000 537 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998148 -3.4984233 -3.4949856 -3.4936257 -3.4915447 -3.4912439 -2.6570493 -2.6570051 -2.6568559 -2.6568018 -2.6543038 -2.6542374 -1.2930203 -1.2930046 -1.2928426 -1.2927654 -1.2925442 -1.2924999 -1.2920981 -1.2920391 -1.2910522 -1.2910304 -0.2173913 -0.1633810 0.1081729 0.1136649 0.1884203 0.2241090 0.2522576 0.2610683 0.2755121 0.2900302 0.3157357 0.3269044 0.3517660 0.3655029 0.4190175 0.4277740 0.4573282 0.4845021 0.6803983 0.7033969 0.7563333 0.8299874 0.9740859 1.0251779 1.0619423 1.0983551 1.1169735 1.1586151 1.2751144 1.2809002 1.3409574 1.3868184 1.3878836 1.3968155 1.4535396 1.5516673 1.5549603 1.5576551 1.6675010 1.6728654 1.7078078 1.7551107 1.8520707 1.9223815 1.9585501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.06667 538 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998145 -3.4984230 -3.4949855 -3.4936254 -3.4915433 -3.4912436 -2.6570490 -2.6570050 -2.6568560 -2.6568018 -2.6543034 -2.6542372 -1.2930155 -1.2929901 -1.2928302 -1.2927653 -1.2925357 -1.2924905 -1.2920849 -1.2920391 -1.2910321 -1.2910141 -0.2168459 -0.1637805 0.1068198 0.1128662 0.1882104 0.2258418 0.2499510 0.2636832 0.2752898 0.2892601 0.3158597 0.3277238 0.3517825 0.3653658 0.4138399 0.4326834 0.4608596 0.4851792 0.6735562 0.7107798 0.7530177 0.8385909 0.9514500 1.0221132 1.0774533 1.0865648 1.1092138 1.1855167 1.2683790 1.2898513 1.3281783 1.3716567 1.3778807 1.3993014 1.4875226 1.5085377 1.5613729 1.6039215 1.6666573 1.6806517 1.7118262 1.7551387 1.8448183 1.9096195 1.9690639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 659.743 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.13333 539 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998145 -3.4984233 -3.4949854 -3.4936252 -3.4915439 -3.4912437 -2.6570486 -2.6570048 -2.6568563 -2.6568022 -2.6543032 -2.6542377 -1.2930142 -1.2929905 -1.2928287 -1.2927650 -1.2925252 -1.2924881 -1.2921042 -1.2920544 -1.2910368 -1.2910250 -0.2152419 -0.1649797 0.1032351 0.1105631 0.1880984 0.2297271 0.2461533 0.2685804 0.2747378 0.2871608 0.3163593 0.3295145 0.3518101 0.3647443 0.4089528 0.4368300 0.4713112 0.4873188 0.6654294 0.7113427 0.7589045 0.8528985 0.9149684 1.0212587 1.0367662 1.0863088 1.1533710 1.2100656 1.2566317 1.2850339 1.3243236 1.3509597 1.3638668 1.4009619 1.4796164 1.5446921 1.5788958 1.6386926 1.6721802 1.7007270 1.7277941 1.7549495 1.8268317 1.8811350 1.9885962 1.9949186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 614.079 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.103 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.40000 0.20000 540 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998144 -3.4984235 -3.4949856 -3.4936256 -3.4915444 -3.4912439 -2.6570481 -2.6570047 -2.6568568 -2.6568028 -2.6543027 -2.6542385 -1.2930103 -1.2929980 -1.2928464 -1.2927711 -1.2925103 -1.2924777 -1.2921427 -1.2920879 -1.2910435 -1.2910376 -0.2126800 -0.1669613 0.0985545 0.1070484 0.1888019 0.2325933 0.2437905 0.2730472 0.2749382 0.2842421 0.3173506 0.3310940 0.3517966 0.3634190 0.4080343 0.4389426 0.4838143 0.4929168 0.6625870 0.6987953 0.7802019 0.8392051 0.9087790 0.9890299 1.0275754 1.0839155 1.1975300 1.2054211 1.2451750 1.2747035 1.3203733 1.3337104 1.3775792 1.3906753 1.4825043 1.5975111 1.6071436 1.6518475 1.6837649 1.7272342 1.7511027 1.7664762 1.8036937 1.8497085 1.9601990 1.9936892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.40000 0.26667 541 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998134 -3.4984235 -3.4949847 -3.4936260 -3.4915441 -3.4912438 -2.6570476 -2.6570042 -2.6568570 -2.6568033 -2.6543019 -2.6542392 -1.2930101 -1.2929748 -1.2928414 -1.2927558 -1.2924775 -1.2924553 -1.2921599 -1.2920837 -1.2910469 -1.2910266 -0.2093445 -0.1696548 0.0940136 0.1027743 0.1904588 0.2314068 0.2449845 0.2729315 0.2792007 0.2814226 0.3187817 0.3316101 0.3517189 0.3618031 0.4096326 0.4417569 0.4898568 0.5072079 0.6643835 0.6870183 0.7881937 0.8200642 0.9130916 0.9672781 1.0321553 1.0786767 1.1569384 1.2305836 1.2523943 1.2775283 1.2937835 1.3269865 1.3713796 1.4290911 1.5039428 1.6292953 1.6417579 1.6612365 1.7071584 1.7423507 1.7486306 1.7750370 1.8059773 1.8437443 1.9150204 1.9604819 1.9724403 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 599.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 673.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.40000 0.33333 542 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998136 -3.4984232 -3.4949842 -3.4936261 -3.4915445 -3.4912442 -2.6570471 -2.6570035 -2.6568574 -2.6568039 -2.6543013 -2.6542398 -1.2930134 -1.2929625 -1.2928352 -1.2927583 -1.2924614 -1.2924312 -1.2921718 -1.2921127 -1.2910617 -1.2910335 -0.2055499 -0.1728616 0.0905619 0.0982928 0.1927656 0.2280304 0.2476697 0.2724463 0.2774669 0.2845341 0.3205376 0.3309021 0.3515856 0.3605185 0.4110200 0.4464286 0.4935275 0.5243191 0.6607456 0.6900079 0.7552711 0.8352300 0.8940322 0.9882605 1.0370638 1.0701330 1.1143064 1.2261178 1.2384387 1.2605319 1.3074354 1.3510778 1.3592882 1.4814108 1.5314399 1.6468512 1.6575797 1.6759883 1.7125297 1.7368479 1.7524083 1.7797233 1.8177670 1.8632786 1.8785014 1.9332517 1.9515477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.40000 543 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998134 -3.4984224 -3.4949843 -3.4936258 -3.4915434 -3.4912437 -2.6570466 -2.6570032 -2.6568576 -2.6568041 -2.6543006 -2.6542399 -1.2930149 -1.2929586 -1.2928125 -1.2927618 -1.2924339 -1.2924126 -1.2921697 -1.2921249 -1.2910366 -1.2910169 -0.2018567 -0.1761139 0.0887334 0.0942128 0.1951425 0.2247110 0.2499607 0.2721695 0.2748479 0.2878726 0.3225096 0.3293177 0.3514625 0.3597732 0.4112801 0.4514704 0.4965543 0.5406993 0.6524485 0.7020582 0.7302765 0.8195465 0.9058914 1.0180541 1.0317427 1.0609671 1.0881414 1.1842440 1.2371285 1.2605216 1.3079189 1.3399334 1.4098022 1.5199456 1.5620832 1.6451473 1.6703744 1.6771442 1.7068107 1.7205245 1.7578411 1.7804665 1.8462684 1.8545879 1.8722095 1.9043819 1.9784727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.168 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.40000 0.46667 544 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991724 -5.0991645 -3.4998136 -3.4984229 -3.4949842 -3.4936258 -3.4915438 -3.4912437 -2.6570464 -2.6570031 -2.6568578 -2.6568044 -2.6543005 -2.6542404 -1.2930190 -1.2929538 -1.2928106 -1.2927671 -1.2924343 -1.2924071 -1.2921957 -1.2921383 -1.2910280 -1.2910244 -0.1993191 -0.1784177 0.0885561 0.0912528 0.1967410 0.2226164 0.2512622 0.2721355 0.2731998 0.2896596 0.3244742 0.3274363 0.3513910 0.3594584 0.4110959 0.4545681 0.4984033 0.5521279 0.6470086 0.6952545 0.7407604 0.7905676 0.9336603 1.0045983 1.0426570 1.0557996 1.0922973 1.1461516 1.2392400 1.2577211 1.3131280 1.3278085 1.4586903 1.5185623 1.5937661 1.6480351 1.6643392 1.6829966 1.6949893 1.7161125 1.7457009 1.7770495 1.8464145 1.8619761 1.8751376 1.9223181 1.9544828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 650.318 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.00000 545 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991659 -3.4996226 -3.4987777 -3.4946413 -3.4938163 -3.4914850 -3.4913026 -2.6570481 -2.6570215 -2.6568442 -2.6568115 -2.6542899 -2.6542497 -1.2930211 -1.2930169 -1.2928062 -1.2927558 -1.2925457 -1.2925147 -1.2920587 -1.2920490 -1.2910339 -1.2910199 -0.2032114 -0.1693683 0.1005417 0.1056107 0.2046062 0.2331904 0.2509810 0.2522119 0.2784013 0.2861668 0.3180608 0.3256317 0.3519209 0.3642644 0.4103103 0.4133500 0.4609726 0.4782820 0.6824140 0.7075375 0.7484398 0.8031513 1.0001465 1.0414618 1.0745379 1.0870402 1.0950183 1.1431392 1.2833568 1.3247682 1.3469109 1.3989586 1.4064163 1.4345644 1.4649020 1.5316409 1.5353657 1.5463390 1.6222934 1.6967167 1.7365191 1.7622697 1.8666842 1.9357464 1.9387339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.06667 546 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991658 -3.4996224 -3.4987778 -3.4946406 -3.4938158 -3.4914835 -3.4913022 -2.6570478 -2.6570212 -2.6568444 -2.6568115 -2.6542896 -2.6542494 -1.2930177 -1.2930046 -1.2928034 -1.2927512 -1.2925277 -1.2925012 -1.2920711 -1.2920407 -1.2910190 -1.2910030 -0.2027747 -0.1695042 0.0993364 0.1046836 0.2038615 0.2341053 0.2472069 0.2570541 0.2781288 0.2856161 0.3180804 0.3259855 0.3518775 0.3637819 0.4069658 0.4191140 0.4633344 0.4793596 0.6755618 0.7061710 0.7531496 0.8124064 0.9754004 1.0378110 1.0565555 1.0794444 1.1186101 1.1750450 1.2798072 1.3197265 1.3482642 1.3715473 1.3935700 1.4373264 1.4981019 1.4997522 1.5469848 1.5833347 1.6289142 1.6929304 1.7405225 1.7662318 1.8622386 1.9096312 1.9637870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2326.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 861.512 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.219 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.44000 0.13333 547 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991659 -3.4996221 -3.4987784 -3.4946409 -3.4938168 -3.4914846 -3.4913025 -2.6570478 -2.6570211 -2.6568448 -2.6568120 -2.6542896 -2.6542499 -1.2930223 -1.2930101 -1.2928077 -1.2927615 -1.2925179 -1.2925033 -1.2921017 -1.2920692 -1.2910258 -1.2910173 -0.2014980 -0.1699314 0.0960500 0.1020378 0.2024677 0.2342317 0.2462145 0.2626639 0.2773873 0.2840726 0.3182775 0.3266735 0.3517386 0.3623710 0.4064406 0.4258364 0.4708282 0.4825833 0.6647525 0.6955233 0.7708601 0.8316536 0.9325638 1.0071491 1.0391207 1.0799442 1.1690974 1.2150592 1.2704528 1.3030524 1.3333143 1.3538025 1.3685552 1.4407171 1.4880079 1.5416545 1.5716382 1.6142754 1.6628058 1.6848863 1.7479211 1.7791853 1.8494508 1.8814742 1.9694112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.44000 0.20000 548 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991659 -3.4996223 -3.4987784 -3.4946408 -3.4938169 -3.4914849 -3.4913026 -2.6570474 -2.6570208 -2.6568453 -2.6568125 -2.6542893 -2.6542504 -1.2930213 -1.2930169 -1.2928058 -1.2927627 -1.2925125 -1.2924894 -1.2921210 -1.2920991 -1.2910339 -1.2910231 -0.1994795 -0.1706943 0.0915396 0.0980638 0.2016139 0.2314983 0.2490109 0.2680855 0.2763910 0.2818439 0.3188442 0.3271589 0.3515169 0.3605055 0.4093049 0.4309672 0.4829901 0.4881351 0.6574395 0.6811312 0.7948015 0.8416592 0.9024578 0.9620400 1.0418115 1.0792908 1.2116537 1.2220127 1.2630148 1.2933271 1.3043591 1.3380418 1.3799623 1.4356423 1.5012403 1.5728973 1.5989214 1.6463022 1.6776069 1.7134821 1.7566055 1.8005652 1.8310439 1.8507265 1.9367883 1.9674194 1.9921173 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2635.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2156.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 596.671 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.44000 0.26667 549 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991659 -3.4996220 -3.4987781 -3.4946409 -3.4938171 -3.4914848 -3.4913031 -2.6570469 -2.6570202 -2.6568458 -2.6568131 -2.6542889 -2.6542508 -1.2930282 -1.2930176 -1.2928167 -1.2927605 -1.2924895 -1.2924720 -1.2921492 -1.2921189 -1.2910428 -1.2910264 -0.1968937 -0.1718348 0.0868636 0.0933428 0.2016998 0.2280160 0.2524810 0.2728652 0.2754003 0.2793661 0.3197722 0.3271489 0.3512300 0.3588447 0.4131592 0.4353087 0.4932838 0.5001774 0.6550686 0.6699528 0.8025146 0.8315173 0.8978975 0.9401050 1.0456597 1.0773434 1.1764921 1.2367422 1.2498817 1.2730845 1.3224431 1.3384950 1.4174582 1.4254859 1.5266154 1.5993043 1.6154716 1.6589383 1.7011880 1.7445282 1.7721448 1.8111607 1.8268246 1.8311570 1.8969021 1.9330328 1.9595824 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) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 680.111 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.44000 0.33333 550 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991659 -3.4996213 -3.4987784 -3.4946401 -3.4938169 -3.4914851 -3.4913030 -2.6570464 -2.6570201 -2.6568461 -2.6568133 -2.6542886 -2.6542512 -1.2930277 -1.2930067 -1.2928056 -1.2927556 -1.2924826 -1.2924755 -1.2921714 -1.2921184 -1.2910517 -1.2910367 -0.1940128 -0.1733311 0.0829818 0.0885518 0.2025604 0.2248401 0.2552884 0.2742679 0.2760096 0.2780050 0.3209493 0.3266505 0.3509381 0.3577113 0.4158643 0.4396770 0.5001968 0.5167011 0.6523709 0.6712493 0.7701564 0.8256509 0.8978746 0.9619176 1.0490658 1.0731776 1.1329084 1.2045254 1.2363622 1.2654934 1.3459827 1.3733401 1.4146135 1.4671372 1.5553947 1.6132915 1.6396335 1.6502193 1.7219020 1.7351840 1.7828257 1.7941348 1.8355882 1.8662502 1.8756190 1.9020552 1.9401867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.44000 0.40000 551 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991658 -3.4996214 -3.4987775 -3.4946399 -3.4938165 -3.4914839 -3.4913023 -2.6570457 -2.6570197 -2.6568463 -2.6568138 -2.6542879 -2.6542511 -1.2930286 -1.2929722 -1.2927910 -1.2927483 -1.2924431 -1.2924295 -1.2921685 -1.2921251 -1.2910206 -1.2910122 -0.1912750 -0.1749852 0.0805759 0.0843754 0.2037443 0.2223297 0.2572242 0.2732002 0.2751035 0.2801615 0.3222419 0.3258103 0.3507124 0.3570740 0.4170859 0.4434281 0.5054166 0.5317475 0.6502666 0.6847023 0.7376183 0.7957240 0.9245388 0.9951579 1.0451887 1.0661440 1.1004121 1.1600800 1.2358977 1.2550494 1.3566290 1.3977972 1.4335489 1.5160915 1.5798899 1.6209385 1.6343915 1.6721452 1.7053649 1.7140408 1.7643000 1.7780511 1.8582905 1.8760822 1.8864462 1.8984883 1.9650313 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2124.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1198.692 Mflops Seclr4(Backtransform (CPU)) : 0.020 336.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.44000 0.46667 552 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991706 -5.0991658 -3.4996210 -3.4987778 -3.4946402 -3.4938169 -3.4914847 -3.4913027 -2.6570455 -2.6570196 -2.6568465 -2.6568141 -2.6542879 -2.6542516 -1.2930237 -1.2929743 -1.2927813 -1.2927577 -1.2924437 -1.2924310 -1.2921754 -1.2921457 -1.2910270 -1.2910110 -0.1894325 -0.1762349 0.0799717 0.0814442 0.2046233 0.2208677 0.2582365 0.2722591 0.2746213 0.2815390 0.3235154 0.3247541 0.3505883 0.3567937 0.4174605 0.4455516 0.5081504 0.5410929 0.6527123 0.6945217 0.7240399 0.7661311 0.9550450 1.0171179 1.0326126 1.0578160 1.0932010 1.1248298 1.2383648 1.2461884 1.3655055 1.3893149 1.4807998 1.5349454 1.6001479 1.6230373 1.6342585 1.6708338 1.6927904 1.7091890 1.7361911 1.7688083 1.8454488 1.8671008 1.9224691 1.9357924 1.9713190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2023.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 605.565 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.741 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.00000 553 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991689 -5.0991673 -3.4993821 -3.4990995 -3.4943277 -3.4940518 -3.4914234 -3.4913624 -2.6570429 -2.6570339 -2.6568328 -2.6568217 -2.6542758 -2.6542623 -1.2930097 -1.2930043 -1.2927783 -1.2927625 -1.2925042 -1.2925035 -1.2920391 -1.2920242 -1.2909950 -1.2909915 -0.1899303 -0.1783873 0.0980099 0.1000221 0.2200548 0.2329311 0.2463875 0.2500618 0.2806125 0.2830285 0.3209099 0.3236181 0.3552929 0.3604485 0.4054607 0.4058172 0.4659175 0.4718468 0.6895286 0.6997758 0.7591054 0.7790680 1.0275690 1.0556324 1.0577431 1.0729003 1.1044706 1.1234852 1.2960359 1.3117055 1.4044991 1.4115852 1.4132409 1.4450155 1.4796189 1.5018527 1.5292360 1.5394888 1.6042364 1.6474522 1.7869504 1.8089372 1.8659369 1.9028890 1.9549346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 611.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.726 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.06667 554 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991689 -5.0991673 -3.4993827 -3.4990997 -3.4943280 -3.4940516 -3.4914230 -3.4913627 -2.6570430 -2.6570339 -2.6568331 -2.6568220 -2.6542759 -2.6542625 -1.2930245 -1.2930053 -1.2927810 -1.2927602 -1.2925277 -1.2925106 -1.2920764 -1.2920546 -1.2910121 -1.2910054 -0.1896412 -0.1782895 0.0968881 0.0989862 0.2187787 0.2313263 0.2477038 0.2525447 0.2802941 0.2826261 0.3208630 0.3236631 0.3549879 0.3598406 0.4054284 0.4096110 0.4677619 0.4733178 0.6827850 0.6939888 0.7678289 0.7884824 1.0011745 1.0282822 1.0538917 1.0684297 1.1364658 1.1564029 1.2921049 1.3075090 1.3810359 1.3917207 1.4092772 1.4497915 1.4939551 1.5013590 1.5521770 1.5569772 1.6097928 1.6464850 1.7874446 1.8129777 1.8648495 1.8977167 1.9576285 1.9988557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.384 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.13333 555 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991689 -5.0991673 -3.4993827 -3.4990997 -3.4943276 -3.4940517 -3.4914236 -3.4913627 -2.6570427 -2.6570336 -2.6568334 -2.6568224 -2.6542760 -2.6542626 -1.2930251 -1.2930110 -1.2927742 -1.2927612 -1.2925172 -1.2924970 -1.2920876 -1.2920765 -1.2910141 -1.2910125 -0.1888046 -0.1780234 0.0937721 0.0960675 0.2161865 0.2278551 0.2514912 0.2573451 0.2794165 0.2814998 0.3208339 0.3237246 0.3542686 0.3584095 0.4088800 0.4156989 0.4735621 0.4778462 0.6702207 0.6809238 0.7885182 0.8092563 0.9553141 0.9805838 1.0542423 1.0685076 1.1871310 1.2044010 1.2811063 1.2960526 1.3374090 1.3523477 1.4141116 1.4558148 1.5033692 1.5252510 1.5723787 1.5937766 1.6398591 1.6500266 1.7889302 1.8228192 1.8613104 1.8853981 1.9561367 1.9799060 1.9923676 1.9963081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2135.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 685.240 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.48000 0.20000 556 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991690 -5.0991674 -3.4993827 -3.4991001 -3.4943281 -3.4940520 -3.4914239 -3.4913629 -2.6570424 -2.6570337 -2.6568339 -2.6568229 -2.6542759 -2.6542628 -1.2930361 -1.2930263 -1.2927787 -1.2927656 -1.2925035 -1.2925028 -1.2921189 -1.2921078 -1.2910199 -1.2910137 -0.1875152 -0.1776689 0.0893278 0.0917789 0.2138695 0.2243333 0.2559368 0.2622846 0.2781716 0.2798542 0.3209865 0.3237607 0.3534494 0.3568396 0.4141781 0.4218703 0.4835321 0.4855739 0.6593032 0.6675481 0.8119176 0.8293896 0.9148177 0.9364996 1.0563325 1.0694515 1.2258539 1.2329199 1.2641641 1.2757520 1.3148111 1.3300677 1.4222958 1.4593804 1.5243756 1.5511792 1.5738128 1.6115747 1.6769757 1.6968276 1.7901273 1.8289169 1.8584230 1.8710300 1.9227968 1.9386281 1.9749577 1.9885796 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1129.413 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.845 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.48000 0.26667 557 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991690 -5.0991673 -3.4993827 -3.4991000 -3.4943281 -3.4940520 -3.4914241 -3.4913634 -2.6570420 -2.6570333 -2.6568345 -2.6568235 -2.6542758 -2.6542632 -1.2930364 -1.2930247 -1.2927777 -1.2927657 -1.2924982 -1.2924814 -1.2921430 -1.2921287 -1.2910358 -1.2910181 -0.1859268 -0.1773403 0.0844525 0.0868547 0.2124061 0.2214719 0.2597999 0.2665391 0.2768146 0.2780210 0.3213779 0.3237682 0.3527299 0.3555744 0.4192067 0.4270643 0.4954723 0.4971448 0.6530256 0.6582436 0.8179142 0.8304550 0.8991489 0.9160370 1.0589258 1.0701734 1.1985833 1.2227060 1.2487894 1.2618712 1.3412777 1.3539371 1.4359822 1.4607200 1.5506957 1.5719951 1.5815619 1.6067410 1.7251961 1.7496291 1.7872208 1.8188049 1.8560766 1.8680518 1.8827699 1.8989281 1.9585460 1.9948819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.620 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.48000 0.33333 558 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991689 -5.0991673 -3.4993821 -3.4990993 -3.4943279 -3.4940519 -3.4914238 -3.4913629 -2.6570415 -2.6570327 -2.6568348 -2.6568238 -2.6542757 -2.6542631 -1.2930349 -1.2930147 -1.2927818 -1.2927490 -1.2924754 -1.2924711 -1.2921463 -1.2921419 -1.2910245 -1.2910125 -0.1842505 -0.1771535 0.0800532 0.0821014 0.2117688 0.2193869 0.2626372 0.2696502 0.2756023 0.2764665 0.3219393 0.3237457 0.3521816 0.3547169 0.4227627 0.4311253 0.5061364 0.5113030 0.6513446 0.6579034 0.7879996 0.8074092 0.9145561 0.9367802 1.0606498 1.0694895 1.1549093 1.1792763 1.2412603 1.2523086 1.3875012 1.3906848 1.4606217 1.4629763 1.5659309 1.5801746 1.6017835 1.6147605 1.7392704 1.7550418 1.7915102 1.8187394 1.8452199 1.8660212 1.8768963 1.8844700 1.9526104 1.9967881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2348.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 602.270 Mflops Seclr4(Backtransform (CPU)) : 0.030 228.413 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.48000 0.40000 559 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991689 -5.0991673 -3.4993817 -3.4990991 -3.4943279 -3.4940521 -3.4914237 -3.4913629 -2.6570412 -2.6570323 -2.6568351 -2.6568241 -2.6542756 -2.6542631 -1.2930295 -1.2930149 -1.2927772 -1.2927694 -1.2924603 -1.2924494 -1.2921608 -1.2921356 -1.2910323 -1.2910295 -0.1827593 -0.1771679 0.0768798 0.0782637 0.2116738 0.2180059 0.2644044 0.2711557 0.2749231 0.2756178 0.3225450 0.3236569 0.3518199 0.3542138 0.4248123 0.4339601 0.5143626 0.5231444 0.6555803 0.6676722 0.7533977 0.7732231 0.9463368 0.9702124 1.0571363 1.0650665 1.1175613 1.1378172 1.2358887 1.2430515 1.4092443 1.4288923 1.4726059 1.5029140 1.5672854 1.5768286 1.6216308 1.6435866 1.7138843 1.7240191 1.7722501 1.7965813 1.8548533 1.8748297 1.8996317 1.9160174 1.9657704 1.9952452 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 620.070 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.48000 0.46667 560 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991690 -5.0991673 -3.4993821 -3.4990992 -3.4943280 -3.4940525 -3.4914241 -3.4913626 -2.6570411 -2.6570325 -2.6568353 -2.6568246 -2.6542754 -2.6542632 -1.2930349 -1.2930200 -1.2927868 -1.2927703 -1.2924658 -1.2924475 -1.2921594 -1.2921508 -1.2910206 -1.2910169 -0.1818181 -0.1772930 0.0754290 0.0759267 0.2117679 0.2172925 0.2652373 0.2712881 0.2748190 0.2754889 0.3230689 0.3234456 0.3516403 0.3539803 0.4257228 0.4354152 0.5186043 0.5296932 0.6648414 0.6810683 0.7288717 0.7450457 0.9780168 1.0016129 1.0411150 1.0534046 1.1006990 1.1103004 1.2341008 1.2367026 1.4199198 1.4361948 1.5048674 1.5405896 1.5594659 1.5723632 1.6365564 1.6499077 1.6992284 1.7106621 1.7442503 1.7697260 1.8547952 1.8763857 1.9384200 1.9412026 1.9914637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 605.565 Mflops Seclr4(Backtransform (CPU)) : 0.020 316.741 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.00000 561 MATRIX SIZE 606 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991761 -5.0991620 -3.5001519 -3.4976474 -3.4957382 -3.4932834 -3.4916664 -3.4911223 -2.6570429 -2.6569629 -2.6568800 -2.6567820 -2.6543331 -2.6542126 -1.2929885 -1.2929091 -1.2928944 -1.2927660 -1.2924763 -1.2924379 -1.2921221 -1.2920011 -1.2910763 -1.2910033 -0.2471208 -0.1585265 0.1352697 0.1506490 0.1549994 0.1896717 0.2498829 0.2647340 0.2787348 0.2995353 0.3115736 0.3280430 0.3585546 0.3645909 0.4486397 0.4579170 0.4779461 0.4798341 0.6717979 0.6889166 0.8000204 0.8881850 0.9256638 1.0178420 1.0328873 1.0821880 1.1209155 1.1802612 1.2416257 1.2623508 1.3145281 1.3411623 1.3545986 1.3663821 1.4942099 1.4977958 1.5357051 1.5579891 1.6597049 1.6600514 1.6707210 1.7629041 1.9157882 1.9258333 1.9724202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2236.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 677.723 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.787 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.06667 562 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991762 -5.0991620 -3.5001525 -3.4976472 -3.4957382 -3.4932832 -3.4916655 -3.4911239 -2.6570426 -2.6569629 -2.6568800 -2.6567823 -2.6543325 -2.6542135 -1.2929832 -1.2929042 -1.2929025 -1.2927678 -1.2925048 -1.2924402 -1.2921330 -1.2920067 -1.2910736 -1.2910401 -0.2464283 -0.1595261 0.1347091 0.1512180 0.1513779 0.1942467 0.2489302 0.2644980 0.2801983 0.2981113 0.3117332 0.3300468 0.3585542 0.3645970 0.4425957 0.4620336 0.4649910 0.4938676 0.6769372 0.6915745 0.7924081 0.8855076 0.9167167 1.0153043 1.0561569 1.0828031 1.1179976 1.1792325 1.2065465 1.2694107 1.3011565 1.3541170 1.3566858 1.3913935 1.4959450 1.4990376 1.5393848 1.5442171 1.6409415 1.6669985 1.7081357 1.7683433 1.8992453 1.9162238 1.9878023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2033.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 596.396 Mflops Seclr4(Backtransform (CPU)) : 0.010 635.575 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.13333 563 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991761 -5.0991620 -3.5001527 -3.4976460 -3.4957381 -3.4932831 -3.4916658 -3.4911242 -2.6570423 -2.6569625 -2.6568799 -2.6567827 -2.6543322 -2.6542142 -1.2929674 -1.2928997 -1.2928883 -1.2927530 -1.2925032 -1.2924257 -1.2921322 -1.2920336 -1.2910867 -1.2910460 -0.2443818 -0.1624426 0.1328965 0.1440417 0.1535271 0.2037767 0.2461438 0.2640373 0.2841146 0.2948323 0.3122170 0.3349721 0.3585539 0.3645934 0.4325086 0.4533690 0.4669806 0.5090367 0.6917088 0.6989768 0.7761024 0.8515008 0.9310860 1.0159510 1.0794029 1.0844143 1.1211274 1.1749062 1.1763272 1.2136311 1.3420367 1.3487518 1.3661111 1.4244845 1.4793567 1.5201242 1.5334671 1.5540145 1.6259165 1.6866344 1.7612871 1.7819757 1.8570707 1.9172598 1.9981359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 611.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 215.637 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.20000 564 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991762 -5.0991620 -3.5001537 -3.4976464 -3.4957381 -3.4932831 -3.4916663 -3.4911239 -2.6570419 -2.6569623 -2.6568804 -2.6567832 -2.6543310 -2.6542153 -1.2929798 -1.2929023 -1.2928930 -1.2927749 -1.2924843 -1.2924200 -1.2921465 -1.2920448 -1.2910665 -1.2910562 -0.2410827 -0.1670291 0.1294331 0.1380375 0.1569644 0.2137658 0.2417406 0.2636700 0.2874643 0.2932822 0.3129290 0.3407864 0.3585423 0.3645880 0.4220474 0.4455145 0.4705082 0.5238321 0.7080415 0.7145335 0.7610035 0.8076596 0.9557737 1.0165456 1.0654515 1.0855317 1.1249616 1.1494049 1.1799427 1.1926783 1.3416797 1.3463853 1.3995734 1.4295168 1.4543064 1.5462138 1.5620383 1.5845464 1.6124280 1.7145870 1.7797400 1.8134985 1.8401945 1.9175981 1.9753534 1.9983484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2292.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.26667 565 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991762 -5.0991620 -3.5001538 -3.4976464 -3.4957379 -3.4932845 -3.4916663 -3.4911250 -2.6570414 -2.6569620 -2.6568808 -2.6567840 -2.6543299 -2.6542168 -1.2929944 -1.2929063 -1.2928997 -1.2927797 -1.2924571 -1.2924151 -1.2921556 -1.2920758 -1.2911021 -1.2910589 -0.2367307 -0.1728655 0.1248807 0.1342595 0.1614342 0.2224372 0.2361224 0.2635210 0.2842703 0.2993982 0.3137320 0.3451924 0.3585245 0.3645805 0.4125369 0.4432649 0.4728358 0.5377834 0.7081548 0.7435269 0.7598354 0.7661668 0.9699775 1.0134174 1.0568235 1.0742474 1.1104458 1.1129822 1.1713601 1.2448613 1.3237677 1.3363288 1.4203532 1.4203903 1.4573846 1.5734775 1.5997788 1.6016967 1.6370509 1.7450973 1.7476881 1.8353616 1.8849161 1.9125842 1.9284512 1.9753757 1.9850360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.28000 0.33333 566 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991762 -5.0991620 -3.5001536 -3.4976467 -3.4957375 -3.4932841 -3.4916655 -3.4911252 -2.6570407 -2.6569618 -2.6568810 -2.6567845 -2.6543286 -2.6542178 -1.2929846 -1.2929074 -1.2929008 -1.2927686 -1.2924302 -1.2924187 -1.2921743 -1.2920793 -1.2910943 -1.2910517 -0.2316966 -0.1793239 0.1209082 0.1316919 0.1664698 0.2292481 0.2299451 0.2636080 0.2800393 0.3072499 0.3145110 0.3462869 0.3585073 0.3645926 0.4048277 0.4473577 0.4743089 0.5504512 0.6933760 0.7324061 0.7766846 0.7778640 0.9487570 1.0230328 1.0327826 1.0700912 1.0972010 1.1085519 1.1639499 1.2851197 1.3025334 1.3337700 1.4081141 1.4245762 1.4804441 1.5872197 1.6093599 1.6396639 1.6963539 1.7119680 1.7831029 1.8356339 1.8842306 1.8918747 1.9304272 1.9584521 1.9641063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.28000 0.40000 567 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991762 -5.0991620 -3.5001536 -3.4976462 -3.4957373 -3.4932842 -3.4916661 -3.4911248 -2.6570402 -2.6569614 -2.6568814 -2.6567849 -2.6543278 -2.6542186 -1.2929866 -1.2929019 -1.2928911 -1.2927710 -1.2924070 -1.2923725 -1.2922103 -1.2921081 -1.2910919 -1.2910634 -0.2267122 -0.1854239 0.1182530 0.1298858 0.1712346 0.2242580 0.2340314 0.2638896 0.2763901 0.3147483 0.3151264 0.3440967 0.3584915 0.3645822 0.3994632 0.4553447 0.4751685 0.5610782 0.6726823 0.7111631 0.8055193 0.8110657 0.9124298 0.9879507 1.0365008 1.0744038 1.1085445 1.1128181 1.1567357 1.2422962 1.3336172 1.3570235 1.3973344 1.4296138 1.4913322 1.5731156 1.6374139 1.6786181 1.7102233 1.7460216 1.7995916 1.8140639 1.8642062 1.8650207 1.9138449 1.9610372 1.9882041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.179 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.46667 568 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991762 -5.0991620 -3.5001542 -3.4976459 -3.4957391 -3.4932840 -3.4916655 -3.4911256 -2.6570399 -2.6569614 -2.6568817 -2.6567852 -2.6543270 -2.6542188 -1.2929971 -1.2929198 -1.2928887 -1.2927724 -1.2923898 -1.2923690 -1.2922091 -1.2921349 -1.2910658 -1.2910527 -0.2232459 -0.1895017 0.1169672 0.1289158 0.1743430 0.2206272 0.2365674 0.2642050 0.2741430 0.3154622 0.3201260 0.3410022 0.3584813 0.3645830 0.3967090 0.4618043 0.4755590 0.5678665 0.6573723 0.7015062 0.8383011 0.8386222 0.8745979 0.9548007 1.0491795 1.0622905 1.1167806 1.1405488 1.1516436 1.2031171 1.3343736 1.3909041 1.3959241 1.4408458 1.4793749 1.5626430 1.6472115 1.7135723 1.7480155 1.7611534 1.7726575 1.8107663 1.8306704 1.8561790 1.9313749 1.9697176 1.9891121 1.9964240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2033.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 596.396 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.787 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.00000 569 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001694 -3.4980613 -3.4953370 -3.4932756 -3.4916227 -3.4911648 -2.6570513 -2.6569845 -2.6568704 -2.6567873 -2.6543223 -2.6542210 -1.2929964 -1.2929586 -1.2928521 -1.2927223 -1.2925159 -1.2924753 -1.2920914 -1.2920350 -1.2910565 -1.2909822 -0.2344579 -0.1561844 0.1271441 0.1360911 0.1688479 0.1970677 0.2529138 0.2671007 0.2766389 0.2949025 0.3065304 0.3266016 0.3554536 0.3653644 0.4428092 0.4478007 0.4633272 0.4739668 0.6680998 0.6711478 0.7707429 0.8557024 0.9464788 1.0436493 1.0497848 1.1279435 1.1326657 1.1947922 1.2536978 1.2561294 1.3105408 1.3455537 1.3843593 1.3850894 1.4950389 1.5139133 1.5492559 1.5773344 1.6335525 1.6577929 1.6772041 1.7840340 1.8636730 1.9201991 1.9829997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 639.770 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.06667 570 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001698 -3.4980615 -3.4953371 -3.4932755 -3.4916219 -3.4911663 -2.6570513 -2.6569847 -2.6568705 -2.6567874 -2.6543220 -2.6542218 -1.2930046 -1.2929490 -1.2928510 -1.2927339 -1.2925252 -1.2924792 -1.2921214 -1.2920191 -1.2910539 -1.2910226 -0.2338086 -0.1570003 0.1265780 0.1360682 0.1650530 0.2021119 0.2517111 0.2667710 0.2780847 0.2936129 0.3067647 0.3283550 0.3554554 0.3653768 0.4344230 0.4507264 0.4614870 0.4812391 0.6681712 0.6783545 0.7635497 0.8620857 0.9266940 1.0408468 1.0761677 1.1205222 1.1325801 1.1831549 1.2331594 1.2684666 1.2966514 1.3664504 1.3872732 1.3953366 1.4912992 1.5081451 1.5471897 1.5790663 1.6457030 1.6640456 1.6885027 1.7896784 1.8635442 1.9046057 1.9837188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 641.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.13333 571 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001701 -3.4980617 -3.4953370 -3.4932749 -3.4916225 -3.4911665 -2.6570508 -2.6569845 -2.6568708 -2.6567878 -2.6543215 -2.6542225 -1.2930049 -1.2929455 -1.2928452 -1.2927398 -1.2925220 -1.2924771 -1.2921391 -1.2920276 -1.2910488 -1.2910377 -0.2318913 -0.1593936 0.1248193 0.1355671 0.1592966 0.2119190 0.2483010 0.2661392 0.2819399 0.2904075 0.3074751 0.3326154 0.3554623 0.3654041 0.4234274 0.4460349 0.4654975 0.4936163 0.6740027 0.6928586 0.7490909 0.8569442 0.9105446 1.0404273 1.0894416 1.1233630 1.1341688 1.1704731 1.2145093 1.2261325 1.3407713 1.3645114 1.3840294 1.4205611 1.4746549 1.5235907 1.5485060 1.5950682 1.6443087 1.6826172 1.7326359 1.8035642 1.8578558 1.8755273 1.9821763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 568.218 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.314 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.32000 0.20000 572 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001702 -3.4980610 -3.4953368 -3.4932749 -3.4916225 -3.4911663 -2.6570502 -2.6569841 -2.6568711 -2.6567884 -2.6543206 -2.6542233 -1.2930009 -1.2929455 -1.2928417 -1.2927371 -1.2925051 -1.2924654 -1.2921454 -1.2920490 -1.2910431 -1.2910365 -0.2288059 -0.1631942 0.1218165 0.1338719 0.1568446 0.2216214 0.2431315 0.2656216 0.2856989 0.2880915 0.3085608 0.3373631 0.3554718 0.3653949 0.4134343 0.4417275 0.4698338 0.5071016 0.6836111 0.7088427 0.7408137 0.8186341 0.9295369 1.0320613 1.0651541 1.1209965 1.1401942 1.1666667 1.1997396 1.2247695 1.3375148 1.3660365 1.3999447 1.4201240 1.4706535 1.5588818 1.5703244 1.6214612 1.6343585 1.7088520 1.7890298 1.8064421 1.8386837 1.8701352 1.9760480 1.9852830 1.9954034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.26667 573 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001709 -3.4980607 -3.4953371 -3.4932746 -3.4916220 -3.4911672 -2.6570496 -2.6569836 -2.6568716 -2.6567890 -2.6543196 -2.6542244 -1.2930039 -1.2929318 -1.2928436 -1.2927448 -1.2924777 -1.2924451 -1.2921621 -1.2920674 -1.2910553 -1.2910341 -0.2247453 -0.1680972 0.1179670 0.1314784 0.1581606 0.2295420 0.2368815 0.2653663 0.2816464 0.2942833 0.3099428 0.3404210 0.3554733 0.3653016 0.4051827 0.4418149 0.4729495 0.5209348 0.6848530 0.7221937 0.7552509 0.7763428 0.9487187 1.0095909 1.0592604 1.0878279 1.1308689 1.1542297 1.2123981 1.2618368 1.3027878 1.3538063 1.4085142 1.4424878 1.4791491 1.5798568 1.6167763 1.6353641 1.6553815 1.7383486 1.7658638 1.8451323 1.8590309 1.8695048 1.9421865 1.9560806 1.9744440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.477 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.33333 574 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001709 -3.4980605 -3.4953372 -3.4932743 -3.4916218 -3.4911679 -2.6570489 -2.6569832 -2.6568719 -2.6567895 -2.6543186 -2.6542255 -1.2929969 -1.2929279 -1.2928417 -1.2927336 -1.2924461 -1.2924401 -1.2921782 -1.2920860 -1.2910691 -1.2910364 -0.2200602 -0.1736081 0.1142295 0.1293395 0.1615552 0.2296290 0.2361179 0.2653962 0.2774430 0.3006507 0.3118065 0.3404694 0.3554662 0.3651257 0.3987933 0.4468620 0.4750760 0.5349989 0.6734064 0.7350053 0.7466507 0.7850595 0.9330264 1.0164295 1.0322875 1.0759508 1.1178655 1.1570303 1.2078623 1.2575147 1.3192483 1.3488977 1.3986852 1.4635073 1.5000195 1.6020166 1.6196222 1.6815952 1.6973387 1.7268413 1.7751917 1.8543158 1.8673299 1.8840453 1.9169373 1.9377190 1.9551959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 573.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.978 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.32000 0.40000 575 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001711 -3.4980606 -3.4953365 -3.4932746 -3.4916223 -3.4911675 -2.6570485 -2.6569829 -2.6568721 -2.6567901 -2.6543178 -2.6542261 -1.2929974 -1.2929299 -1.2928425 -1.2927321 -1.2924247 -1.2924120 -1.2921833 -1.2921203 -1.2910674 -1.2910297 -0.2154297 -0.1788972 0.1114348 0.1278100 0.1653571 0.2237691 0.2401760 0.2657008 0.2738280 0.3052694 0.3147701 0.3379285 0.3554491 0.3649647 0.3943535 0.4541575 0.4764914 0.5488346 0.6587360 0.7071847 0.7747908 0.8160980 0.8977103 0.9873165 1.0450775 1.0860254 1.1076408 1.1620545 1.2009297 1.2140405 1.3457499 1.3681282 1.3980864 1.4723982 1.5151267 1.5932880 1.6490322 1.6970359 1.7231023 1.7584585 1.8017784 1.8300129 1.8461394 1.8678332 1.9111073 1.9308699 1.9688008 1.9891493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2225.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.512 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.46667 576 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991746 -5.0991627 -3.5001707 -3.4980602 -3.4953354 -3.4932744 -3.4916215 -3.4911669 -2.6570480 -2.6569825 -2.6568721 -2.6567902 -2.6543172 -2.6542261 -1.2929890 -1.2929100 -1.2928352 -1.2927261 -1.2923854 -1.2923710 -1.2922081 -1.2921320 -1.2910427 -1.2910232 -0.2122080 -0.1824838 0.1099784 0.1270120 0.1679406 0.2200890 0.2423845 0.2661610 0.2714772 0.3072242 0.3181359 0.3349025 0.3554427 0.3648901 0.3920599 0.4593092 0.4772940 0.5593103 0.6465048 0.6923597 0.8053669 0.8349634 0.8701361 0.9547613 1.0674710 1.0837761 1.1191411 1.1647022 1.1732367 1.1995718 1.3471098 1.3733787 1.4300813 1.4798957 1.5070076 1.5818450 1.6597532 1.7277833 1.7575126 1.7748377 1.7939481 1.8026764 1.8364448 1.8600389 1.9166673 1.9227244 1.9660130 1.9916980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2214.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 590.520 Mflops Seclr4(Backtransform (CPU)) : 0.020 320.272 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.00000 577 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991636 -3.5001318 -3.4984540 -3.4949576 -3.4933199 -3.4915750 -3.4912111 -2.6570577 -2.6570049 -2.6568602 -2.6567936 -2.6543108 -2.6542303 -1.2930190 -1.2929837 -1.2927977 -1.2927040 -1.2925388 -1.2925052 -1.2920650 -1.2920172 -1.2910301 -1.2909685 -0.2209827 -0.1556340 0.1185972 0.1210089 0.1836716 0.2076700 0.2547641 0.2700763 0.2719916 0.2905254 0.3051270 0.3249255 0.3527209 0.3662053 0.4280850 0.4432548 0.4502992 0.4703157 0.6595219 0.6710781 0.7450212 0.8248081 0.9692128 1.0623550 1.0661927 1.1361236 1.1696296 1.1779442 1.2533972 1.2826052 1.3292285 1.3551192 1.4001796 1.4065471 1.4732915 1.5339611 1.5456876 1.6237768 1.6288401 1.6350354 1.7097161 1.7721895 1.8514443 1.8844551 1.9754532 1.9941450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.521 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.06667 578 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991636 -3.5001320 -3.4984541 -3.4949576 -3.4933201 -3.4915741 -3.4912127 -2.6570577 -2.6570049 -2.6568603 -2.6567938 -2.6543107 -2.6542308 -1.2930232 -1.2929853 -1.2927985 -1.2927068 -1.2925525 -1.2925019 -1.2920866 -1.2920395 -1.2910256 -1.2909953 -0.2203922 -0.1562362 0.1179207 0.1208697 0.1798384 0.2125353 0.2530711 0.2696492 0.2736423 0.2894830 0.3053829 0.3263287 0.3527377 0.3661984 0.4223686 0.4419418 0.4563511 0.4726774 0.6567924 0.6795540 0.7387981 0.8330108 0.9457335 1.0595392 1.0946820 1.1167231 1.1612352 1.1875611 1.2597570 1.2739706 1.3108124 1.3759105 1.3987801 1.4103393 1.4757722 1.5113230 1.5674904 1.6281961 1.6411673 1.6465601 1.7077336 1.7754749 1.8522860 1.8781413 1.9692260 1.9939175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.36000 0.13333 579 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991636 -3.5001310 -3.4984543 -3.4949574 -3.4933201 -3.4915752 -3.4912125 -2.6570572 -2.6570047 -2.6568606 -2.6567942 -2.6543104 -2.6542316 -1.2930172 -1.2929781 -1.2927949 -1.2927037 -1.2925274 -1.2925049 -1.2921091 -1.2920391 -1.2910314 -1.2910204 -0.2186507 -0.1580169 0.1159398 0.1203954 0.1737187 0.2216238 0.2488010 0.2688912 0.2774569 0.2867687 0.3062266 0.3296312 0.3527888 0.3661396 0.4133916 0.4390762 0.4653896 0.4800918 0.6574114 0.6925519 0.7298057 0.8458110 0.9098811 1.0541382 1.0804056 1.1371509 1.1633274 1.1908504 1.2270106 1.2684386 1.3405485 1.3614302 1.3954337 1.4134675 1.4842577 1.5232905 1.5787576 1.6468715 1.6570635 1.6764356 1.7152217 1.7830534 1.8542459 1.8573411 1.9596948 1.9890295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.36000 0.20000 580 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991636 -3.5001315 -3.4984546 -3.4949576 -3.4933196 -3.4915748 -3.4912129 -2.6570565 -2.6570045 -2.6568612 -2.6567948 -2.6543096 -2.6542323 -1.2930269 -1.2929808 -1.2927914 -1.2927088 -1.2925175 -1.2924988 -1.2921482 -1.2920431 -1.2910283 -1.2910174 -0.2158568 -0.1608857 0.1128352 0.1195439 0.1696304 0.2301713 0.2431118 0.2681310 0.2820491 0.2835003 0.3076272 0.3329890 0.3528497 0.3658857 0.4060059 0.4372726 0.4714572 0.4921613 0.6630281 0.6940168 0.7387411 0.8286437 0.9070249 1.0208394 1.0710103 1.1349773 1.1645477 1.2082143 1.2121561 1.2684639 1.3243906 1.3708061 1.3974350 1.4105641 1.4953396 1.5713220 1.5900593 1.6652627 1.6758167 1.6904428 1.7601213 1.7920628 1.8226213 1.8559874 1.9553860 1.9750600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.36000 0.26667 581 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991636 -3.5001315 -3.4984538 -3.4949576 -3.4933195 -3.4915747 -3.4912134 -2.6570558 -2.6570040 -2.6568615 -2.6567954 -2.6543088 -2.6542332 -1.2930235 -1.2929812 -1.2927884 -1.2927016 -1.2924934 -1.2924829 -1.2921682 -1.2920738 -1.2910351 -1.2910138 -0.2121955 -0.1646585 0.1091479 0.1184085 0.1683644 0.2342949 0.2392541 0.2675955 0.2791000 0.2878749 0.3095332 0.3347050 0.3528773 0.3653554 0.4005631 0.4386097 0.4755331 0.5064593 0.6642889 0.6966541 0.7623003 0.7902327 0.9248708 0.9851836 1.0687534 1.1057429 1.1429144 1.2107557 1.2514644 1.2712550 1.2925660 1.3624248 1.3948347 1.4499458 1.5106232 1.5956517 1.6346993 1.6638455 1.7055202 1.7167009 1.7750633 1.7994514 1.8214128 1.8570717 1.9365765 1.9555688 1.9741599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.296 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.36000 0.33333 582 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991731 -5.0991636 -3.5001325 -3.4984537 -3.4949571 -3.4933197 -3.4915751 -3.4912140 -2.6570554 -2.6570034 -2.6568620 -2.6567961 -2.6543082 -2.6542341 -1.2930255 -1.2929597 -1.2927977 -1.2927115 -1.2924729 -1.2924582 -1.2921805 -1.2921176 -1.2910579 -1.2910174 -0.2079929 -0.1689935 0.1056524 0.1172042 0.1693172 0.2286890 0.2431999 0.2673717 0.2753329 0.2927415 0.3120161 0.3341028 0.3528367 0.3647767 0.3963713 0.4431195 0.4785426 0.5219246 0.6559018 0.7151859 0.7466017 0.7960570 0.9122066 0.9881547 1.0419023 1.0930823 1.1299873 1.2156796 1.2280273 1.2581792 1.3337126 1.3567374 1.3865931 1.4951780 1.5260619 1.6145956 1.6479311 1.6938143 1.7315756 1.7411270 1.7549945 1.8056078 1.8457522 1.8698158 1.8949045 1.9365417 1.9728112 1.9875515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2033.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 573.458 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.604 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.36000 0.40000 583 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991635 -3.5001317 -3.4984531 -3.4949556 -3.4933193 -3.4915742 -3.4912132 -2.6570547 -2.6570028 -2.6568621 -2.6567964 -2.6543073 -2.6542342 -1.2930147 -1.2929352 -1.2927890 -1.2926982 -1.2924381 -1.2924095 -1.2921708 -1.2921191 -1.2910406 -1.2910039 -0.2038581 -0.1732487 0.1030152 0.1161973 0.1713084 0.2230062 0.2465757 0.2674972 0.2720599 0.2963242 0.3150937 0.3317214 0.3527797 0.3644012 0.3932550 0.4484219 0.4807327 0.5374119 0.6473361 0.7113648 0.7447317 0.8203632 0.8833564 0.9947107 1.0246057 1.0975695 1.1187570 1.1840543 1.2205645 1.2574510 1.3457728 1.3601570 1.4125014 1.5228945 1.5380758 1.6253743 1.6573732 1.6871850 1.7459636 1.7761049 1.7841524 1.8088578 1.8363634 1.8598914 1.8674451 1.9475433 1.9550713 1.9909228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2023.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 593.453 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.922 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.46667 584 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991730 -5.0991635 -3.5001319 -3.4984529 -3.4949558 -3.4933191 -3.4915744 -3.4912126 -2.6570544 -2.6570026 -2.6568622 -2.6567966 -2.6543069 -2.6542344 -1.2930144 -1.2929306 -1.2927844 -1.2926960 -1.2924156 -1.2923894 -1.2922014 -1.2921326 -1.2910247 -1.2910123 -0.2009882 -0.1761914 0.1016185 0.1156229 0.1728986 0.2195528 0.2484054 0.2680521 0.2696844 0.2981386 0.3179431 0.3290757 0.3527469 0.3642298 0.3915479 0.4517783 0.4819642 0.5486465 0.6423401 0.6912752 0.7737860 0.8147153 0.8815711 0.9635492 1.0534073 1.0932643 1.1205372 1.1477821 1.2237345 1.2565314 1.3470553 1.3538126 1.4572526 1.5301585 1.5345117 1.6176995 1.6732070 1.6995689 1.7545510 1.7653135 1.7969218 1.8176905 1.8457715 1.8499115 1.8748157 1.9177422 1.9413359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 68 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2497.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.835 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.00000 585 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991714 -5.0991646 -3.5000382 -3.4988192 -3.4946052 -3.4934170 -3.4915248 -3.4912620 -2.6570611 -2.6570231 -2.6568497 -2.6568014 -2.6542991 -2.6542407 -1.2930374 -1.2930071 -1.2927518 -1.2926910 -1.2925590 -1.2925286 -1.2920536 -1.2920283 -1.2910121 -1.2909814 -0.2071711 -0.1575935 0.1088038 0.1103867 0.1989705 0.2191598 0.2550360 0.2642553 0.2729307 0.2866039 0.3068338 0.3232166 0.3513350 0.3668353 0.4160558 0.4262651 0.4502529 0.4664463 0.6543329 0.6774371 0.7249424 0.7960119 0.9938619 1.0792395 1.0830709 1.1278218 1.1569203 1.1754459 1.2907056 1.2955335 1.3645050 1.3665180 1.4177652 1.4215821 1.4581590 1.5325029 1.5366779 1.6077453 1.6434103 1.6846739 1.7107883 1.7467769 1.8402327 1.8956763 1.9449337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.40000 0.06667 586 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991714 -5.0991646 -3.5000381 -3.4988193 -3.4946052 -3.4934172 -3.4915240 -3.4912618 -2.6570611 -2.6570231 -2.6568499 -2.6568016 -2.6542989 -2.6542409 -1.2930419 -1.2930083 -1.2927518 -1.2926930 -1.2925648 -1.2925244 -1.2920748 -1.2920492 -1.2910065 -1.2909855 -0.2066601 -0.1579629 0.1082125 0.1100252 0.1951017 0.2236716 0.2520878 0.2668250 0.2725784 0.2858274 0.3070288 0.3241729 0.3513882 0.3667096 0.4115072 0.4286964 0.4541309 0.4678669 0.6505995 0.6829608 0.7219503 0.8048694 0.9677020 1.0750982 1.0994570 1.1135806 1.1532192 1.2042482 1.2791258 1.2936196 1.3407516 1.3905389 1.3942390 1.4304394 1.4737620 1.5097541 1.5753516 1.6149626 1.6472357 1.6855020 1.7156060 1.7468744 1.8339957 1.8926823 1.9496218 1.9977487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 655.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.13333 587 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991715 -5.0991646 -3.5000379 -3.4988195 -3.4946048 -3.4934172 -3.4915248 -3.4912621 -2.6570607 -2.6570227 -2.6568502 -2.6568020 -2.6542988 -2.6542414 -1.2930428 -1.2929962 -1.2927517 -1.2926956 -1.2925524 -1.2925212 -1.2921028 -1.2920637 -1.2910035 -1.2910025 -0.2051580 -0.1590691 0.1064032 0.1090757 0.1888066 0.2316890 0.2465471 0.2713588 0.2716804 0.2837525 0.3077245 0.3263096 0.3515188 0.3662406 0.4055579 0.4299616 0.4640025 0.4722016 0.6472399 0.6837232 0.7273318 0.8231902 0.9245760 1.0435765 1.0837452 1.1456702 1.1707923 1.2215875 1.2495090 1.2978411 1.3489248 1.3525074 1.3950007 1.4259117 1.5015132 1.5287446 1.6065195 1.6345416 1.6681654 1.6879478 1.7297675 1.7474884 1.8189414 1.8805544 1.9619143 1.9831565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.20000 588 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991715 -5.0991646 -3.5000373 -3.4988197 -3.4946050 -3.4934169 -3.4915248 -3.4912620 -2.6570600 -2.6570225 -2.6568508 -2.6568024 -2.6542983 -2.6542420 -1.2930431 -1.2929884 -1.2927528 -1.2926967 -1.2925285 -1.2925122 -1.2921337 -1.2920599 -1.2910197 -1.2910000 -0.2027608 -0.1608926 0.1035642 0.1077090 0.1840211 0.2372594 0.2420720 0.2705917 0.2758732 0.2811321 0.3090024 0.3282610 0.3516321 0.3653216 0.4017374 0.4304290 0.4731941 0.4818419 0.6485701 0.6750835 0.7483158 0.8301665 0.8967543 0.9965434 1.0844909 1.1410664 1.1807963 1.2260521 1.2584114 1.2921616 1.3126607 1.3820938 1.3899356 1.4150999 1.5203195 1.5835133 1.6232199 1.6536401 1.6907522 1.7133364 1.7453270 1.7577281 1.7994644 1.8590564 1.9577358 1.9742860 1.9996690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.26667 589 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991715 -5.0991646 -3.5000372 -3.4988199 -3.4946041 -3.4934171 -3.4915247 -3.4912622 -2.6570593 -2.6570221 -2.6568513 -2.6568033 -2.6542976 -2.6542427 -1.2930407 -1.2929884 -1.2927534 -1.2926944 -1.2925009 -1.2924837 -1.2921648 -1.2920807 -1.2910243 -1.2909979 -0.1996443 -0.1633670 0.1002259 0.1060833 0.1815313 0.2324034 0.2461576 0.2696293 0.2766197 0.2817562 0.3108219 0.3290142 0.3516235 0.3642130 0.3993053 0.4322427 0.4791021 0.4964733 0.6489819 0.6743075 0.7733524 0.8044069 0.9034682 0.9574007 1.0819028 1.1233668 1.1486540 1.2504993 1.2642774 1.2733833 1.3181633 1.3782240 1.3937577 1.4429761 1.5424129 1.6227045 1.6495309 1.6724175 1.7058135 1.7343287 1.7551287 1.7801962 1.7962083 1.8404383 1.9216261 1.9575135 1.9772506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 626.793 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.33333 590 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991715 -5.0991646 -3.5000373 -3.4988192 -3.4946037 -3.4934171 -3.4915251 -3.4912625 -2.6570587 -2.6570214 -2.6568516 -2.6568039 -2.6542971 -2.6542433 -1.2930366 -1.2929936 -1.2927479 -1.2926893 -1.2924854 -1.2924617 -1.2921770 -1.2921144 -1.2910365 -1.2910050 -0.1961026 -0.1663115 0.0970620 0.1044392 0.1810404 0.2262514 0.2502425 0.2689520 0.2738358 0.2853687 0.3131149 0.3283349 0.3514936 0.3633254 0.3971099 0.4354994 0.4836321 0.5124982 0.6440565 0.6899184 0.7587907 0.8067918 0.8933000 0.9589750 1.0564105 1.1100822 1.1345002 1.2046374 1.2693972 1.2892873 1.3478785 1.3792156 1.3860962 1.4961938 1.5634259 1.6358174 1.6657425 1.7031811 1.7277740 1.7363181 1.7414789 1.7890770 1.8262410 1.8532300 1.8795243 1.9349164 1.9493075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2280.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 563.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.40000 0.40000 591 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991715 -5.0991646 -3.5000380 -3.4988184 -3.4946038 -3.4934167 -3.4915235 -3.4912627 -2.6570583 -2.6570209 -2.6568519 -2.6568044 -2.6542966 -2.6542435 -1.2930400 -1.2929799 -1.2927512 -1.2926837 -1.2924520 -1.2924397 -1.2921775 -1.2921294 -1.2910284 -1.2909980 -0.1926549 -0.1693044 0.0946517 0.1030861 0.1817348 0.2211551 0.2530417 0.2684941 0.2713807 0.2881580 0.3157374 0.3265735 0.3513339 0.3628185 0.3951461 0.4387888 0.4867250 0.5274385 0.6421591 0.7114554 0.7272184 0.8131110 0.8821234 0.9872343 1.0189137 1.1073008 1.1236273 1.1661517 1.2718128 1.2961628 1.3509626 1.3663747 1.4332437 1.5428341 1.5766676 1.6474430 1.6679986 1.6888855 1.7166875 1.7565371 1.7670891 1.7913945 1.8393717 1.8597216 1.8660343 1.9252858 1.9552639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.40000 0.46667 592 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991714 -5.0991646 -3.5000379 -3.4988184 -3.4946038 -3.4934170 -3.4915240 -3.4912622 -2.6570581 -2.6570208 -2.6568521 -2.6568045 -2.6542961 -2.6542434 -1.2930446 -1.2929828 -1.2927408 -1.2926872 -1.2924418 -1.2924238 -1.2921878 -1.2921345 -1.2910106 -1.2910008 -0.1902800 -0.1714353 0.0933653 0.1023181 0.1825372 0.2181769 0.2545428 0.2681109 0.2700561 0.2896163 0.3180841 0.3245940 0.3512341 0.3625964 0.3939686 0.4407555 0.4882782 0.5369452 0.6455498 0.6967161 0.7447668 0.7903911 0.8991864 0.9767155 1.0275492 1.0869797 1.1282301 1.1418509 1.2730490 1.3000857 1.3509315 1.3562423 1.4818922 1.5531067 1.5842469 1.6581937 1.6676944 1.6859653 1.7041533 1.7506076 1.7795925 1.7814190 1.8513389 1.8628052 1.8930470 1.9161234 1.9489713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 318.835 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.00000 593 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991657 -3.4998904 -3.4991504 -3.4942843 -3.4935648 -3.4914727 -3.4913133 -2.6570613 -2.6570379 -2.6568391 -2.6568100 -2.6542870 -2.6542516 -1.2930426 -1.2930275 -1.2927304 -1.2926793 -1.2925679 -1.2925312 -1.2920417 -1.2920396 -1.2910024 -1.2909734 -0.1936416 -0.1625460 0.1009142 0.1034539 0.2141848 0.2303732 0.2530895 0.2541656 0.2752780 0.2831215 0.3102858 0.3211803 0.3526835 0.3663399 0.4071644 0.4112068 0.4520639 0.4622893 0.6552521 0.6792364 0.7174509 0.7697214 1.0202769 1.0956166 1.1006831 1.1052660 1.1421714 1.1601760 1.3086309 1.3395096 1.3761207 1.3919589 1.4182608 1.4521448 1.4569726 1.5181219 1.5345615 1.5849424 1.6231038 1.6985714 1.7141452 1.7769307 1.8370947 1.9172524 1.9270894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2258.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.020 319.885 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.44000 0.06667 594 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991657 -3.4998901 -3.4991504 -3.4942842 -3.4935647 -3.4914718 -3.4913129 -2.6570611 -2.6570378 -2.6568392 -2.6568101 -2.6542868 -2.6542517 -1.2930394 -1.2930291 -1.2927298 -1.2926790 -1.2925661 -1.2925289 -1.2920610 -1.2920550 -1.2909934 -1.2909883 -0.1932383 -0.1626813 0.1003681 0.1029377 0.2102570 0.2345394 0.2470635 0.2596978 0.2749310 0.2825578 0.3103685 0.3216546 0.3527083 0.3659316 0.4039904 0.4150593 0.4548485 0.4638831 0.6506025 0.6777341 0.7218373 0.7788120 0.9916404 1.0688652 1.0974361 1.1330280 1.1420635 1.1929611 1.2925411 1.3335958 1.3695488 1.3807182 1.4020413 1.4618185 1.4827902 1.5147406 1.5590748 1.5926827 1.6261742 1.6912930 1.7215437 1.7807816 1.8334392 1.8962321 1.9489608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 614.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.13333 595 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991658 -3.4998902 -3.4991510 -3.4942851 -3.4935649 -3.4914725 -3.4913135 -2.6570608 -2.6570379 -2.6568398 -2.6568105 -2.6542869 -2.6542520 -1.2930486 -1.2930372 -1.2927340 -1.2926902 -1.2925535 -1.2925345 -1.2920920 -1.2920648 -1.2910009 -1.2909934 -0.1920592 -0.1631023 0.0987581 0.1014961 0.2038268 0.2397180 0.2422388 0.2650466 0.2740452 0.2810042 0.3107571 0.3226623 0.3527268 0.3647682 0.4017469 0.4188769 0.4630490 0.4685578 0.6438967 0.6689354 0.7384951 0.7989557 0.9449515 1.0190459 1.0983000 1.1407397 1.1870159 1.2345844 1.2564394 1.3154370 1.3477751 1.3742837 1.3901132 1.4620590 1.5218685 1.5402882 1.5884283 1.6182933 1.6418737 1.6811269 1.7316046 1.7925282 1.8227193 1.8738467 1.9651576 1.9909317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.44000 0.20000 596 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991657 -3.4998897 -3.4991510 -3.4942845 -3.4935646 -3.4914728 -3.4913134 -2.6570601 -2.6570375 -2.6568403 -2.6568111 -2.6542866 -2.6542526 -1.2930463 -1.2930129 -1.2927217 -1.2926888 -1.2925333 -1.2925108 -1.2921244 -1.2920834 -1.2910079 -1.2909926 -0.1901969 -0.1638432 0.0962486 0.0993998 0.1984917 0.2333132 0.2484281 0.2692865 0.2732229 0.2788550 0.3116419 0.3235461 0.3526447 0.3632160 0.4013858 0.4212319 0.4741772 0.4768865 0.6409923 0.6586113 0.7628420 0.8180294 0.9041878 0.9702912 1.0995271 1.1381743 1.1995984 1.2421651 1.2712447 1.2822728 1.3373181 1.3806621 1.3939721 1.4538819 1.5453069 1.5917416 1.6112209 1.6420195 1.6700113 1.6896908 1.7400378 1.8024319 1.8160187 1.8519941 1.9439595 1.9677007 1.9877675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.44000 0.26667 597 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991657 -3.4998891 -3.4991512 -3.4942845 -3.4935647 -3.4914728 -3.4913126 -2.6570594 -2.6570371 -2.6568410 -2.6568116 -2.6542860 -2.6542527 -1.2930469 -1.2930242 -1.2927168 -1.2926900 -1.2925091 -1.2924928 -1.2921468 -1.2920958 -1.2910061 -1.2909811 -0.1878137 -0.1649346 0.0932515 0.0969786 0.1950150 0.2270311 0.2535009 0.2703914 0.2740008 0.2772143 0.3130188 0.3238902 0.3524090 0.3618237 0.4012937 0.4232873 0.4826364 0.4909680 0.6401831 0.6564882 0.7868987 0.8141176 0.8900798 0.9308236 1.0965182 1.1313144 1.1581978 1.2263086 1.2788981 1.3011964 1.3493641 1.3767757 1.4320204 1.4433330 1.5713404 1.6114137 1.6529709 1.6565315 1.6824532 1.7295797 1.7558001 1.7869216 1.8292049 1.8394164 1.9049820 1.9315502 1.9630382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1957.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 590.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 675.723 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.44000 0.33333 598 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991657 -3.4998898 -3.4991511 -3.4942846 -3.4935653 -3.4914732 -3.4913137 -2.6570591 -2.6570366 -2.6568415 -2.6568124 -2.6542860 -2.6542532 -1.2930596 -1.2930256 -1.2927154 -1.2926940 -1.2925057 -1.2924876 -1.2921715 -1.2921257 -1.2910166 -1.2910048 -0.1851607 -0.1663492 0.0903525 0.0946006 0.1933049 0.2215961 0.2571092 0.2696197 0.2729046 0.2787463 0.3147727 0.3235942 0.3520846 0.3608645 0.4005903 0.4254432 0.4893317 0.5059270 0.6393320 0.6686141 0.7735461 0.8112123 0.8839743 0.9318060 1.0735910 1.1195894 1.1371336 1.1850353 1.2860834 1.3094479 1.3711164 1.3997273 1.4304743 1.4844047 1.5970462 1.6213080 1.6481972 1.6861116 1.7140210 1.7392455 1.7664424 1.7838276 1.8270835 1.8634199 1.8711839 1.9069399 1.9389746 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 605.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.44000 0.40000 599 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991657 -3.4998903 -3.4991509 -3.4942846 -3.4935651 -3.4914726 -3.4913142 -2.6570586 -2.6570364 -2.6568420 -2.6568129 -2.6542858 -2.6542535 -1.2930626 -1.2930257 -1.2927217 -1.2926928 -1.2924890 -1.2924692 -1.2921875 -1.2921520 -1.2910227 -1.2909991 -0.1826371 -0.1679028 0.0881094 0.0926765 0.1928514 0.2174608 0.2594960 0.2687356 0.2712521 0.2806961 0.3167077 0.3227476 0.3517872 0.3603215 0.3995844 0.4272697 0.4937138 0.5183552 0.6445384 0.6897863 0.7388038 0.7956103 0.8945216 0.9619792 1.0349592 1.0974030 1.1332609 1.1592497 1.2876238 1.3055845 1.3797757 1.4164363 1.4551538 1.5374628 1.6131379 1.6296907 1.6393298 1.7016235 1.7101520 1.7350821 1.7604896 1.7820805 1.8371506 1.8632447 1.8888232 1.9081643 1.9434498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.44000 0.46667 600 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991699 -5.0991657 -3.4998900 -3.4991498 -3.4942840 -3.4935646 -3.4914723 -3.4913131 -2.6570583 -2.6570359 -2.6568418 -2.6568129 -2.6542851 -2.6542533 -1.2930482 -1.2930171 -1.2927110 -1.2926731 -1.2924568 -1.2924517 -1.2921500 -1.2921393 -1.2909923 -1.2909867 -0.1809328 -0.1690748 0.0869013 0.0915932 0.1929316 0.2151596 0.2607866 0.2679698 0.2704597 0.2817522 0.3183928 0.3216551 0.3516230 0.3600944 0.3988980 0.4282973 0.4957870 0.5252439 0.6555692 0.7041163 0.7217522 0.7666777 0.9197914 0.9849611 1.0092186 1.0661135 1.1378585 1.1467446 1.2897536 1.3001401 1.3882635 1.4060570 1.5043420 1.5663815 1.6161198 1.6341079 1.6373827 1.6910570 1.6991076 1.7401514 1.7556168 1.7614302 1.8518821 1.8574398 1.9110448 1.9356960 1.9638699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.456 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.00000 601 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996911 -3.4994425 -3.4940018 -3.4937603 -3.4914194 -3.4913660 -2.6570574 -2.6570496 -2.6568289 -2.6568192 -2.6542749 -2.6542630 -1.2930400 -1.2930366 -1.2927092 -1.2926981 -1.2925627 -1.2925354 -1.2920506 -1.2920336 -1.2909926 -1.2909682 -0.1811542 -0.1705411 0.0977317 0.0988723 0.2287295 0.2399605 0.2426445 0.2482438 0.2774937 0.2800699 0.3143540 0.3182081 0.3573010 0.3630360 0.4020804 0.4026834 0.4547804 0.4582670 0.6613801 0.6709976 0.7275271 0.7464740 1.0481736 1.0769873 1.1111825 1.1173791 1.1305404 1.1412430 1.3246031 1.3403768 1.4070037 1.4153921 1.4272486 1.4618559 1.4632189 1.4905745 1.5450373 1.5671199 1.6065137 1.6508478 1.7630275 1.8030802 1.8552489 1.9059892 1.9300835 1.9761902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.912 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.06667 602 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996905 -3.4994425 -3.4940014 -3.4937601 -3.4914189 -3.4913659 -2.6570572 -2.6570494 -2.6568291 -2.6568193 -2.6542749 -2.6542631 -1.2930353 -1.2930256 -1.2927075 -1.2926875 -1.2925524 -1.2925352 -1.2920545 -1.2920469 -1.2909865 -1.2909849 -0.1808934 -0.1704618 0.0971657 0.0983118 0.2246130 0.2373147 0.2444108 0.2526754 0.2771464 0.2796495 0.3143814 0.3183398 0.3570563 0.3624872 0.4015725 0.4054058 0.4570482 0.4601849 0.6562106 0.6661833 0.7356345 0.7554478 1.0170681 1.0433881 1.1127328 1.1282592 1.1532809 1.1738128 1.3104043 1.3289384 1.3839834 1.3949434 1.4280158 1.4730702 1.4959221 1.5087283 1.5528955 1.5731646 1.6083585 1.6493033 1.7637889 1.8049306 1.8559854 1.8940877 1.9401049 1.9731478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 623.730 Mflops Seclr4(Backtransform (CPU)) : 0.020 327.726 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.13333 603 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996904 -3.4994428 -3.4940017 -3.4937610 -3.4914195 -3.4913661 -2.6570571 -2.6570493 -2.6568295 -2.6568197 -2.6542750 -2.6542633 -1.2930489 -1.2930414 -1.2927034 -1.2926878 -1.2925493 -1.2925470 -1.2920832 -1.2920721 -1.2909924 -1.2909904 -0.1801405 -0.1702473 0.0955342 0.0967103 0.2180269 0.2305225 0.2505999 0.2583553 0.2761936 0.2784722 0.3145639 0.3186623 0.3564540 0.3611635 0.4029511 0.4090541 0.4638947 0.4659382 0.6470442 0.6558241 0.7555496 0.7760439 0.9681593 0.9931650 1.1139773 1.1287928 1.2064268 1.2249586 1.2723285 1.2952180 1.3612045 1.3755186 1.4315191 1.4770828 1.5407178 1.5496268 1.5712007 1.5902906 1.6232532 1.6467705 1.7657515 1.8088533 1.8580686 1.8749842 1.9485088 1.9659557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 701.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.296 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.20000 604 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996906 -3.4994431 -3.4940018 -3.4937611 -3.4914196 -3.4913662 -2.6570566 -2.6570489 -2.6568301 -2.6568203 -2.6542749 -2.6542634 -1.2930553 -1.2930481 -1.2927040 -1.2926895 -1.2925315 -1.2925295 -1.2921130 -1.2921026 -1.2909926 -1.2909909 -0.1789811 -0.1699671 0.0930568 0.0943098 0.2121530 0.2240973 0.2561398 0.2631438 0.2749005 0.2767571 0.3150683 0.3190822 0.3557336 0.3597177 0.4049689 0.4119881 0.4745856 0.4752356 0.6405048 0.6466783 0.7803164 0.7994544 0.9222202 0.9450111 1.1145601 1.1281973 1.2220210 1.2461854 1.2604359 1.2754133 1.3539619 1.3680618 1.4383460 1.4779136 1.5703318 1.5781309 1.5944074 1.6106961 1.6572383 1.6675060 1.7680301 1.8106078 1.8523497 1.8640648 1.9324884 1.9458464 1.9810360 1.9984679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2326.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.349 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.48000 0.26667 605 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996905 -3.4994430 -3.4940018 -3.4937611 -3.4914197 -3.4913661 -2.6570561 -2.6570484 -2.6568308 -2.6568210 -2.6542748 -2.6542636 -1.2930534 -1.2930467 -1.2927026 -1.2926891 -1.2925186 -1.2925032 -1.2921402 -1.2921253 -1.2910030 -1.2909902 -0.1775541 -0.1697189 0.0901295 0.0914868 0.2076895 0.2186261 0.2604835 0.2666865 0.2736403 0.2748533 0.3159209 0.3195211 0.3550422 0.3585345 0.4063038 0.4139708 0.4855566 0.4879878 0.6385980 0.6442499 0.8012161 0.8125942 0.8918862 0.9077348 1.1112404 1.1241999 1.1783070 1.2018554 1.2899149 1.3004802 1.3706555 1.3825859 1.4512334 1.4774165 1.5785281 1.5973198 1.6127805 1.6279757 1.7015339 1.7230666 1.7690099 1.8057254 1.8328266 1.8642919 1.8971077 1.9087802 1.9653341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 608.126 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.675 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.48000 0.33333 606 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996899 -3.4994426 -3.4940023 -3.4937610 -3.4914195 -3.4913663 -2.6570555 -2.6570481 -2.6568314 -2.6568215 -2.6542747 -2.6542636 -1.2930552 -1.2930437 -1.2926981 -1.2926903 -1.2924990 -1.2924898 -1.2921539 -1.2921227 -1.2909948 -1.2909924 -0.1760481 -0.1696003 0.0872789 0.0887117 0.2047334 0.2143727 0.2636264 0.2685863 0.2724660 0.2736660 0.3169949 0.3198774 0.3544581 0.3577100 0.4066977 0.4152553 0.4950335 0.5004802 0.6422442 0.6523506 0.7894813 0.8039711 0.8902556 0.9080646 1.0919112 1.1092166 1.1513715 1.1680290 1.2932043 1.3030359 1.4101654 1.4150048 1.4759378 1.4792393 1.5789540 1.5994555 1.6307072 1.6584299 1.7383553 1.7584317 1.7728043 1.8002587 1.8174065 1.8506423 1.8770398 1.8828068 1.9638424 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1966.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 617.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.48000 0.40000 607 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996905 -3.4994424 -3.4940021 -3.4937610 -3.4914199 -3.4913667 -2.6570551 -2.6570477 -2.6568317 -2.6568220 -2.6542748 -2.6542640 -1.2930609 -1.2930376 -1.2927030 -1.2926929 -1.2924968 -1.2924849 -1.2921584 -1.2921540 -1.2910140 -1.2910079 -0.1747067 -0.1696572 0.0850361 0.0864845 0.2030778 0.2114461 0.2657221 0.2688400 0.2710429 0.2740389 0.3180902 0.3200274 0.3540401 0.3572045 0.4065643 0.4160159 0.5014236 0.5096900 0.6540929 0.6696242 0.7558898 0.7753573 0.9137821 0.9367292 1.0551466 1.0768489 1.1452026 1.1541120 1.2908107 1.2976322 1.4295777 1.4508171 1.4890399 1.5223577 1.5814825 1.5887845 1.6539989 1.6824093 1.7294731 1.7341848 1.7780448 1.7867294 1.8310387 1.8499297 1.8840738 1.8973651 1.9721396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.593 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.46667 608 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991670 -3.4996905 -3.4994426 -3.4940018 -3.4937603 -3.4914194 -3.4913659 -2.6570546 -2.6570476 -2.6568317 -2.6568220 -2.6542742 -2.6542636 -1.2930569 -1.2930516 -1.2927014 -1.2926808 -1.2924765 -1.2924588 -1.2921567 -1.2921424 -1.2909931 -1.2909891 -0.1738561 -0.1697985 0.0838098 0.0852409 0.2023869 0.2099380 0.2669431 0.2684910 0.2701571 0.2745550 0.3189340 0.3199141 0.3538231 0.3569761 0.4063669 0.4163688 0.5044404 0.5142862 0.6710903 0.6904262 0.7270879 0.7451429 0.9425233 0.9664569 1.0214542 1.0428743 1.1459943 1.1492343 1.2898595 1.2927497 1.4397286 1.4542524 1.5248869 1.5647263 1.5741321 1.5870207 1.6571111 1.6755853 1.7172993 1.7342375 1.7583966 1.7700489 1.8360803 1.8495061 1.9205519 1.9329418 1.9882049 1.9999307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1983.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 709.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 317.103 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.32000 0.00000 609 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991633 -3.5002384 -3.4984647 -3.4949479 -3.4932162 -3.4915856 -3.4912002 -2.6570604 -2.6570050 -2.6568616 -2.6567910 -2.6543134 -2.6542281 -1.2930145 -1.2929568 -1.2927900 -1.2926782 -1.2925199 -1.2925110 -1.2920667 -1.2920092 -1.2910299 -1.2909628 -0.2222169 -0.1530185 0.1203533 0.1282492 0.1820160 0.1985573 0.2567380 0.2672599 0.2781082 0.2909389 0.2990248 0.3242216 0.3530669 0.3661245 0.4337015 0.4462337 0.4528130 0.4629469 0.6524371 0.6580445 0.7415948 0.8230173 0.9671156 1.0664101 1.0837458 1.1500110 1.1607032 1.2413165 1.2519911 1.2522288 1.2931806 1.3466941 1.4143036 1.4204932 1.5088110 1.5229280 1.5237131 1.6082071 1.6082983 1.6780533 1.6967139 1.7702844 1.8429928 1.9079242 1.9461097 1.9904123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1863.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 596.396 Mflops Seclr4(Backtransform (CPU)) : 0.010 644.786 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.32000 0.06667 610 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991633 -3.5002391 -3.4984647 -3.4949479 -3.4932162 -3.4915847 -3.4912020 -2.6570602 -2.6570050 -2.6568618 -2.6567915 -2.6543131 -2.6542288 -1.2930190 -1.2929675 -1.2927898 -1.2926822 -1.2925519 -1.2925108 -1.2920805 -1.2920397 -1.2910279 -1.2909997 -0.2216120 -0.1536965 0.1199040 0.1289988 0.1745024 0.2062525 0.2552693 0.2668730 0.2793803 0.2897162 0.2993719 0.3258612 0.3530665 0.3661222 0.4270321 0.4471899 0.4518008 0.4698354 0.6552511 0.6626044 0.7348831 0.8310761 0.9436801 1.0776497 1.0977778 1.1368899 1.1598851 1.2235680 1.2394511 1.2569701 1.2952901 1.3840006 1.4047889 1.4178059 1.4920686 1.5231469 1.5333598 1.6143575 1.6261572 1.6791185 1.7028010 1.7769004 1.8437441 1.8982963 1.9451194 1.9878513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 653.312 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.13333 611 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991633 -3.5002404 -3.4984653 -3.4949479 -3.4932159 -3.4915856 -3.4912023 -2.6570600 -2.6570050 -2.6568622 -2.6567918 -2.6543128 -2.6542295 -1.2930422 -1.2929677 -1.2927900 -1.2927043 -1.2925402 -1.2925118 -1.2921299 -1.2920304 -1.2910376 -1.2910161 -0.2198270 -0.1556939 0.1185634 0.1312037 0.1633859 0.2177964 0.2510937 0.2661112 0.2827673 0.2866822 0.3003119 0.3297918 0.3530651 0.3661268 0.4164998 0.4405271 0.4593642 0.4808133 0.6624574 0.6758845 0.7219346 0.8433388 0.9082067 1.0687845 1.1131953 1.1454730 1.1526408 1.2051172 1.2097727 1.2427583 1.3450729 1.3742134 1.4074022 1.4322315 1.4799553 1.5313788 1.5460242 1.6315546 1.6411365 1.7041862 1.7195031 1.7932616 1.8459715 1.8719040 1.9415393 1.9806738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.32000 0.20000 612 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991633 -3.5002404 -3.4984653 -3.4949477 -3.4932159 -3.4915857 -3.4912020 -2.6570594 -2.6570046 -2.6568627 -2.6567924 -2.6543121 -2.6542302 -1.2930414 -1.2929685 -1.2927883 -1.2927078 -1.2925268 -1.2924982 -1.2921423 -1.2920531 -1.2910347 -1.2910148 -0.2169594 -0.1588868 0.1163601 0.1347144 0.1537320 0.2279600 0.2447996 0.2654817 0.2825603 0.2879734 0.3015298 0.3339635 0.3530638 0.3661213 0.4063940 0.4371163 0.4654149 0.4929212 0.6682432 0.6967914 0.7151095 0.8253151 0.9062328 1.0380034 1.1054552 1.1190760 1.1767903 1.1851479 1.2231473 1.2412605 1.3300020 1.3949681 1.3985425 1.4499820 1.4813139 1.5632194 1.5672349 1.6352626 1.6573991 1.7435781 1.7577045 1.8084242 1.8400426 1.8495915 1.9341714 1.9699607 1.9958596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.990 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.32000 0.26667 613 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991633 -3.5002405 -3.4984652 -3.4949483 -3.4932159 -3.4915857 -3.4912024 -2.6570588 -2.6570043 -2.6568634 -2.6567931 -2.6543113 -2.6542311 -1.2930449 -1.2929701 -1.2927909 -1.2927097 -1.2924995 -1.2924951 -1.2921745 -1.2920841 -1.2910353 -1.2910115 -0.2131945 -0.1630464 0.1135081 0.1392329 0.1464290 0.2358435 0.2371960 0.2651655 0.2784221 0.2940586 0.3027487 0.3362884 0.3530613 0.3661160 0.3977894 0.4381087 0.4697660 0.5062488 0.6638964 0.7237697 0.7254166 0.7848976 0.9273685 1.0020679 1.0689732 1.1083592 1.1698342 1.1847685 1.2391405 1.2689823 1.2897921 1.3900722 1.4364270 1.4461927 1.4935911 1.5846832 1.6256010 1.6285246 1.6892674 1.7719053 1.7766087 1.8195124 1.8480056 1.8544472 1.9194138 1.9504231 1.9566356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.32000 0.33333 614 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991633 -3.5002406 -3.4984646 -3.4949469 -3.4932167 -3.4915845 -3.4912033 -2.6570582 -2.6570034 -2.6568637 -2.6567938 -2.6543104 -2.6542320 -1.2930513 -1.2929474 -1.2927883 -1.2927084 -1.2924666 -1.2924595 -1.2921865 -1.2920903 -1.2910565 -1.2910118 -0.2088615 -0.1677770 0.1105225 0.1414836 0.1442344 0.2293235 0.2415329 0.2651780 0.2744366 0.3006524 0.3037849 0.3357405 0.3530570 0.3661264 0.3912004 0.4427710 0.4726757 0.5210124 0.6541222 0.7436901 0.7494076 0.7548317 0.9263168 0.9941455 1.0188863 1.1150691 1.1555977 1.1887686 1.2324198 1.2359464 1.3387833 1.3841849 1.4364407 1.4602054 1.5167799 1.6009862 1.6356133 1.6898847 1.7250162 1.7325001 1.8013762 1.8596015 1.8602761 1.8701850 1.8948955 1.9204612 1.9404212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 573.834 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.989 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.32000 0.40000 615 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991733 -5.0991632 -3.5002405 -3.4984641 -3.4949468 -3.4932168 -3.4915851 -3.4912033 -2.6570576 -2.6570030 -2.6568637 -2.6567944 -2.6543097 -2.6542325 -1.2930332 -1.2929395 -1.2927965 -1.2926930 -1.2924401 -1.2924282 -1.2921776 -1.2921238 -1.2910462 -1.2910122 -0.2045862 -0.1723773 0.1080794 0.1385130 0.1488262 0.2225244 0.2453659 0.2655039 0.2709652 0.3045280 0.3069521 0.3329288 0.3530568 0.3661166 0.3867858 0.4484329 0.4744436 0.5361905 0.6455213 0.7100578 0.7788141 0.7867058 0.8928514 0.9742309 1.0221230 1.1224826 1.1394548 1.1911420 1.1936314 1.2321008 1.3812792 1.3938065 1.4271403 1.4735333 1.5347386 1.5977716 1.6645265 1.7036433 1.7493387 1.7627800 1.8278065 1.8374930 1.8438249 1.8659957 1.9029058 1.9197962 1.9461670 1.9822891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2225.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 581.817 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.025 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.46667 616 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991732 -5.0991632 -3.5002397 -3.4984639 -3.4949453 -3.4932168 -3.4915846 -3.4912018 -2.6570571 -2.6570025 -2.6568637 -2.6567944 -2.6543092 -2.6542322 -1.2930262 -1.2929347 -1.2927845 -1.2926767 -1.2923987 -1.2923770 -1.2922091 -1.2921280 -1.2910317 -1.2910031 -0.2016096 -0.1755365 0.1067222 0.1371315 0.1517118 0.2184424 0.2473979 0.2661845 0.2684600 0.3049207 0.3115224 0.3298819 0.3530580 0.3661153 0.3845945 0.4521315 0.4752742 0.5473684 0.6406454 0.6890673 0.8111776 0.8112928 0.8560989 0.9433952 1.0535464 1.1107900 1.1417997 1.1605293 1.1971793 1.2291179 1.3804823 1.4214672 1.4303197 1.4902165 1.5326936 1.5835419 1.6760295 1.7288891 1.7846151 1.7876776 1.7950572 1.8231215 1.8479730 1.8642851 1.9030658 1.9126539 1.9650217 1.9685995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1863.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 596.396 Mflops Seclr4(Backtransform (CPU)) : 0.010 644.786 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.00000 617 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991718 -5.0991640 -3.5002528 -3.4988407 -3.4945866 -3.4932115 -3.4915458 -3.4912392 -2.6570680 -2.6570241 -2.6568526 -2.6567960 -2.6543040 -2.6542360 -1.2930453 -1.2930168 -1.2927430 -1.2926562 -1.2925710 -1.2925416 -1.2920574 -1.2920446 -1.2910121 -1.2909502 -0.2092735 -0.1514449 0.1130538 0.1170975 0.1958685 0.2054919 0.2590465 0.2681711 0.2768427 0.2871577 0.2959477 0.3219091 0.3509872 0.3669106 0.4218068 0.4381887 0.4458102 0.4577172 0.6397428 0.6554416 0.7161118 0.7923044 0.9896053 1.0821911 1.1099692 1.1548286 1.1964842 1.2316324 1.2561469 1.2842359 1.3037067 1.3540448 1.4274918 1.4451397 1.5020718 1.5146051 1.5378476 1.5992802 1.6552733 1.6921937 1.7014635 1.7719901 1.8191545 1.8722365 1.9333485 1.9601028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2225.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1023.195 Mflops Seclr4(Backtransform (CPU)) : 0.020 321.331 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.36000 0.06667 618 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991639 -3.5002521 -3.4988407 -3.4945865 -3.4932109 -3.4915446 -3.4912406 -2.6570676 -2.6570240 -2.6568527 -2.6567960 -2.6543037 -2.6542365 -1.2930380 -1.2929958 -1.2927385 -1.2926525 -1.2925524 -1.2925362 -1.2920739 -1.2920229 -1.2910018 -1.2909827 -0.2087279 -0.1519579 0.1126759 0.1176713 0.1869235 0.2144131 0.2571546 0.2677707 0.2779842 0.2861885 0.2963480 0.3233218 0.3509971 0.3669102 0.4168924 0.4361181 0.4503294 0.4612378 0.6410803 0.6606103 0.7103361 0.8009410 0.9635444 1.0999274 1.1138676 1.1398273 1.1972182 1.2255004 1.2563498 1.2730107 1.3072178 1.3879879 1.4042271 1.4448395 1.4953610 1.5244266 1.5471682 1.6132322 1.6608106 1.6930588 1.7036154 1.7762189 1.8216266 1.8679773 1.9310135 1.9582435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.36000 0.13333 619 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991639 -3.5002524 -3.4988410 -3.4945864 -3.4932109 -3.4915457 -3.4912408 -2.6570672 -2.6570238 -2.6568531 -2.6567965 -2.6543035 -2.6542372 -1.2930444 -1.2930018 -1.2927377 -1.2926599 -1.2925586 -1.2925380 -1.2921012 -1.2920476 -1.2910074 -1.2909999 -0.2071205 -0.1534774 0.1115524 0.1192962 0.1756056 0.2256514 0.2521062 0.2668664 0.2803678 0.2841591 0.2974897 0.3265853 0.3510179 0.3668724 0.4079822 0.4325835 0.4580795 0.4696398 0.6458646 0.6722815 0.7017304 0.8186930 0.9206718 1.0711804 1.1265786 1.1656723 1.1764733 1.2181063 1.2308890 1.2799636 1.3434934 1.3597462 1.4275435 1.4405174 1.5006418 1.5341144 1.5631532 1.6470884 1.6744958 1.6962606 1.7179426 1.7854464 1.8291158 1.8538900 1.9243885 1.9532690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 664.816 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.20000 620 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991639 -3.5002532 -3.4988412 -3.4945864 -3.4932108 -3.4915458 -3.4912412 -2.6570667 -2.6570235 -2.6568538 -2.6567971 -2.6543029 -2.6542379 -1.2930614 -1.2929904 -1.2927435 -1.2926702 -1.2925420 -1.2925309 -1.2921542 -1.2920615 -1.2910122 -1.2909932 -0.2045461 -0.1559330 0.1097464 0.1216885 0.1662065 0.2350550 0.2449480 0.2659645 0.2790485 0.2860554 0.2991046 0.3297473 0.3510391 0.3667834 0.3994595 0.4307587 0.4647425 0.4810362 0.6500255 0.6816640 0.7088731 0.8242005 0.8941188 1.0274935 1.1144199 1.1416837 1.1980175 1.2294385 1.2320016 1.2781310 1.3140411 1.3909860 1.4272842 1.4479379 1.5150858 1.5643220 1.5812956 1.6575214 1.7006558 1.7287852 1.7416979 1.7951611 1.8270014 1.8413208 1.9147769 1.9466690 1.9943383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.26667 621 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991639 -3.5002533 -3.4988410 -3.4945856 -3.4932105 -3.4915453 -3.4912409 -2.6570659 -2.6570229 -2.6568542 -2.6567977 -2.6543021 -2.6542384 -1.2930573 -1.2929787 -1.2927376 -1.2926653 -1.2925049 -1.2925040 -1.2921689 -1.2920760 -1.2910108 -1.2909876 -0.2011801 -0.1591791 0.1074413 0.1243372 0.1596760 0.2365268 0.2422716 0.2653576 0.2755060 0.2903827 0.3010757 0.3311061 0.3510356 0.3666442 0.3924247 0.4317322 0.4697992 0.4947448 0.6459812 0.6967521 0.7323744 0.7953011 0.9048245 0.9850492 1.0692680 1.1393512 1.1862433 1.2330603 1.2537152 1.2758755 1.3048255 1.4082307 1.4420772 1.4522513 1.5263745 1.5932592 1.6266739 1.6545384 1.7306700 1.7635768 1.7795977 1.7985038 1.8048677 1.8533189 1.9008290 1.9406117 1.9545131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2280.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 573.834 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.989 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.36000 0.33333 622 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991639 -3.5002534 -3.4988411 -3.4945856 -3.4932104 -3.4915447 -3.4912421 -2.6570652 -2.6570225 -2.6568548 -2.6567984 -2.6543016 -2.6542392 -1.2930543 -1.2929780 -1.2927419 -1.2926681 -1.2925003 -1.2924745 -1.2921852 -1.2920964 -1.2910326 -1.2909893 -0.1973260 -0.1629363 0.1050192 0.1265455 0.1563557 0.2282165 0.2472614 0.2650953 0.2719867 0.2943628 0.3036941 0.3301044 0.3509867 0.3665028 0.3870857 0.4347562 0.4733522 0.5101425 0.6397890 0.7213265 0.7524174 0.7648303 0.9107952 0.9657221 1.0204660 1.1446577 1.1635156 1.2195193 1.2380517 1.2787553 1.3562513 1.4030483 1.4348790 1.4902558 1.5406174 1.6082501 1.6580263 1.6903851 1.7397092 1.7601850 1.7959807 1.8141582 1.8429685 1.8619971 1.8756097 1.9213001 1.9410940 1.9801542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 817.950 Mflops Seclr4(Backtransform (CPU)) : 0.030 226.361 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.40000 623 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991639 -3.5002531 -3.4988406 -3.4945851 -3.4932104 -3.4915454 -3.4912417 -2.6570647 -2.6570220 -2.6568551 -2.6567989 -2.6543010 -2.6542395 -1.2930480 -1.2929767 -1.2927353 -1.2926636 -1.2924745 -1.2924477 -1.2921846 -1.2921212 -1.2910239 -1.2909914 -0.1935399 -0.1666584 0.1030011 0.1278321 0.1557077 0.2211957 0.2506266 0.2651040 0.2689853 0.2969153 0.3072455 0.3273875 0.3509297 0.3663956 0.3835021 0.4380641 0.4755891 0.5249503 0.6379125 0.7180140 0.7512214 0.7917707 0.8815335 0.9730685 0.9937159 1.1270342 1.1550913 1.1958031 1.2426599 1.2773246 1.3949218 1.4053197 1.4382001 1.5121011 1.5564251 1.6145508 1.6767269 1.7018252 1.7487148 1.7868714 1.8109490 1.8237460 1.8461310 1.8578418 1.8672347 1.9240814 1.9472722 1.9752820 1.9993839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2236.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 584.702 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.604 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.46667 624 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991719 -5.0991639 -3.5002531 -3.4988396 -3.4945848 -3.4932106 -3.4915448 -3.4912403 -2.6570644 -2.6570214 -2.6568551 -2.6567992 -2.6543005 -2.6542395 -1.2930432 -1.2929652 -1.2927360 -1.2926615 -1.2924283 -1.2924083 -1.2921912 -1.2921411 -1.2910129 -1.2909831 -0.1909088 -0.1692585 0.1018585 0.1283118 0.1561579 0.2170631 0.2524512 0.2653120 0.2670141 0.2980055 0.3104881 0.3246047 0.3508929 0.3663489 0.3817108 0.4401074 0.4766682 0.5345428 0.6415901 0.6923839 0.7820710 0.8063393 0.8562704 0.9437757 1.0236887 1.0927368 1.1642764 1.1804886 1.2457307 1.2759795 1.3961983 1.4092496 1.4690077 1.5254492 1.5562496 1.6047894 1.6928707 1.7102824 1.7611591 1.7814915 1.8170136 1.8368840 1.8487758 1.8572444 1.8761193 1.9130008 1.9529866 1.9713881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.912 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.00000 625 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991648 -3.5002088 -3.4991827 -3.4942571 -3.4932606 -3.4915035 -3.4912822 -2.6570725 -2.6570405 -2.6568432 -2.6568022 -2.6542941 -2.6542449 -1.2930642 -1.2930168 -1.2926991 -1.2926378 -1.2925909 -1.2925497 -1.2920532 -1.2920451 -1.2909905 -1.2909619 -0.1961303 -0.1522015 0.1059696 0.1066111 0.2098377 0.2151325 0.2584156 0.2701721 0.2705359 0.2838309 0.2984439 0.3199357 0.3502972 0.3676445 0.4107580 0.4219814 0.4458592 0.4544479 0.6333613 0.6575852 0.6962869 0.7640074 1.0139689 1.0981462 1.1284193 1.1447102 1.1996362 1.2166702 1.2910689 1.2959245 1.3519995 1.3681306 1.4177798 1.4612968 1.4921668 1.5141107 1.5488209 1.6161559 1.6693892 1.7011315 1.7171857 1.7417304 1.8256523 1.8622135 1.9281282 1.9345159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 323.456 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.06667 626 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991647 -3.5002087 -3.4991828 -3.4942576 -3.4932604 -3.4915024 -3.4912820 -2.6570723 -2.6570407 -2.6568434 -2.6568023 -2.6542939 -2.6542450 -1.2930650 -1.2930249 -1.2926982 -1.2926405 -1.2925791 -1.2925494 -1.2920594 -1.2920453 -1.2909806 -1.2909684 -0.1956639 -0.1525273 0.1055688 0.1070194 0.2006015 0.2241066 0.2557756 0.2692867 0.2725707 0.2831539 0.2987020 0.3209585 0.3503572 0.3675708 0.4068964 0.4225674 0.4494961 0.4565634 0.6327631 0.6614169 0.6935038 0.7728255 0.9854805 1.1027128 1.1273819 1.1441504 1.2067356 1.2297999 1.2612123 1.3041192 1.3457673 1.3891335 1.4006377 1.4652817 1.4947138 1.5276133 1.5596963 1.6206127 1.6735695 1.6991919 1.7244744 1.7419681 1.8218773 1.8630256 1.9271631 1.9355305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 649.042 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.40000 0.13333 627 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991647 -3.5002079 -3.4991828 -3.4942570 -3.4932604 -3.4915033 -3.4912820 -2.6570719 -2.6570402 -2.6568438 -2.6568026 -2.6542938 -2.6542454 -1.2930654 -1.2930093 -1.2926976 -1.2926434 -1.2925690 -1.2925452 -1.2920840 -1.2920469 -1.2909840 -1.2909803 -0.1942939 -0.1535018 0.1045772 0.1079835 0.1900116 0.2340155 0.2496975 0.2681007 0.2753945 0.2816788 0.2995790 0.3231875 0.3505002 0.3672975 0.4003286 0.4221482 0.4577828 0.4627166 0.6338776 0.6628693 0.6981659 0.7924061 0.9388708 1.0555915 1.1388077 1.1843563 1.1948825 1.2188401 1.2633436 1.3060715 1.3443768 1.3612503 1.4311216 1.4605725 1.5126608 1.5470271 1.5861466 1.6412349 1.6813504 1.7016004 1.7387070 1.7451193 1.8130171 1.8616590 1.9244196 1.9384116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.40000 0.20000 628 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991647 -3.5002088 -3.4991831 -3.4942573 -3.4932600 -3.4915031 -3.4912825 -2.6570712 -2.6570400 -2.6568445 -2.6568032 -2.6542933 -2.6542460 -1.2930721 -1.2930086 -1.2927071 -1.2926459 -1.2925414 -1.2925363 -1.2921302 -1.2920535 -1.2910021 -1.2909764 -0.1921118 -0.1551066 0.1030559 0.1093210 0.1811612 0.2416171 0.2424557 0.2667937 0.2757734 0.2820554 0.3010804 0.3250804 0.3506165 0.3668200 0.3944964 0.4215738 0.4655890 0.4735309 0.6360090 0.6614176 0.7177644 0.8103321 0.8987521 1.0066441 1.1233703 1.1663060 1.2015187 1.2441744 1.2769987 1.2809861 1.3337414 1.3930747 1.4359566 1.4512652 1.5500133 1.5717337 1.6065864 1.6755202 1.6925588 1.7166812 1.7450525 1.7622684 1.8030211 1.8537257 1.9159538 1.9442905 1.9925207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.40000 0.26667 629 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991647 -3.5002089 -3.4991830 -3.4942573 -3.4932600 -3.4915031 -3.4912822 -2.6570705 -2.6570394 -2.6568451 -2.6568040 -2.6542928 -2.6542465 -1.2930706 -1.2930083 -1.2927053 -1.2926466 -1.2925197 -1.2925122 -1.2921500 -1.2920825 -1.2910026 -1.2909708 -0.1892808 -0.1572822 0.1011549 0.1107829 0.1747861 0.2334612 0.2482841 0.2656840 0.2733376 0.2847878 0.3031333 0.3255951 0.3505893 0.3662517 0.3897789 0.4220198 0.4717506 0.4874733 0.6336460 0.6724907 0.7439980 0.8028496 0.8881421 0.9613471 1.0804149 1.1620131 1.1811260 1.2414929 1.2877341 1.2993847 1.3394105 1.4234530 1.4330101 1.4564158 1.5689964 1.6090288 1.6382007 1.6794089 1.7258476 1.7394518 1.7636956 1.7685375 1.8050085 1.8434473 1.8970822 1.9414665 1.9665618 1.9891922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 204.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.296 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.7 K= 0.32000 0.40000 0.33333 630 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991647 -3.5002085 -3.4991834 -3.4942573 -3.4932597 -3.4915036 -3.4912830 -2.6570697 -2.6570392 -2.6568457 -2.6568046 -2.6542924 -2.6542472 -1.2930739 -1.2930135 -1.2926986 -1.2926495 -1.2925179 -1.2924845 -1.2921861 -1.2921128 -1.2910221 -1.2909874 -0.1860704 -0.1598748 0.0991771 0.1120823 0.1710613 0.2253461 0.2526234 0.2648832 0.2705543 0.2874713 0.3057052 0.3245587 0.3504078 0.3657980 0.3860371 0.4233079 0.4762354 0.5023028 0.6322376 0.6945268 0.7626532 0.7786774 0.8929430 0.9370296 1.0326588 1.1436050 1.1684659 1.2203503 1.2933128 1.3193198 1.3757141 1.4186058 1.4286714 1.5042615 1.5797334 1.6250551 1.6767118 1.6995895 1.7326464 1.7361089 1.7776878 1.7938767 1.8303749 1.8449085 1.8702152 1.9190887 1.9560091 1.9741920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 590.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 338.192 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.40000 0.40000 631 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991647 -3.5002089 -3.4991828 -3.4942573 -3.4932593 -3.4915033 -3.4912832 -2.6570692 -2.6570387 -2.6568462 -2.6568049 -2.6542921 -2.6542475 -1.2930684 -1.2930144 -1.2926948 -1.2926437 -1.2925007 -1.2924658 -1.2921917 -1.2921379 -1.2910086 -1.2909907 -0.1829481 -0.1625203 0.0975282 0.1130058 0.1695341 0.2187352 0.2555687 0.2642603 0.2682926 0.2893878 0.3086509 0.3224208 0.3501993 0.3655327 0.3833655 0.4246797 0.4790476 0.5149173 0.6376105 0.7224198 0.7301407 0.7961447 0.8718273 0.9578048 0.9903959 1.1020980 1.1750145 1.2068439 1.2969282 1.3242743 1.3985557 1.4094367 1.4560027 1.5488781 1.5856059 1.6344991 1.6796957 1.7074719 1.7223913 1.7639343 1.7932907 1.8085767 1.8199476 1.8582378 1.8785083 1.9242447 1.9400547 1.9751590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 672.536 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.541 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.46667 632 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991705 -5.0991647 -3.5002087 -3.4991822 -3.4942567 -3.4932595 -3.4915031 -3.4912822 -2.6570690 -2.6570383 -2.6568462 -2.6568052 -2.6542916 -2.6542473 -1.2930587 -1.2930098 -1.2926974 -1.2926443 -1.2924589 -1.2924496 -1.2921755 -1.2921446 -1.2909985 -1.2909844 -0.1807933 -0.1644162 0.0965912 0.1134702 0.1692292 0.2149298 0.2572550 0.2636702 0.2671048 0.2903517 0.3111817 0.3202419 0.3500637 0.3654138 0.3819777 0.4255164 0.4803835 0.5219993 0.6491628 0.7008955 0.7532603 0.7895471 0.8689890 0.9520371 0.9946055 1.0651935 1.1825792 1.1968147 1.2987299 1.3268840 1.3994052 1.4034732 1.5005416 1.5719031 1.5787134 1.6374081 1.6783050 1.7090712 1.7180640 1.7660605 1.7829856 1.8255364 1.8402248 1.8497844 1.9064470 1.9327451 1.9372625 1.9802245 1.9940238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2203.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 638.428 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.00000 633 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991691 -5.0991657 -3.5001079 -3.4994848 -3.4939654 -3.4933619 -3.4914593 -3.4913250 -2.6570736 -2.6570541 -2.6568339 -2.6568089 -2.6542839 -2.6542540 -1.2930716 -1.2930111 -1.2926661 -1.2926296 -1.2925817 -1.2925510 -1.2920337 -1.2920294 -1.2909669 -1.2909534 -0.1834337 -0.1558453 0.0991768 0.1000257 0.2231735 0.2254515 0.2548291 0.2617397 0.2726635 0.2808107 0.3034446 0.3176369 0.3525879 0.3675969 0.4020886 0.4070528 0.4465578 0.4518048 0.6330662 0.6564471 0.6891031 0.7385178 1.0400196 1.1137040 1.1235205 1.1413097 1.1884283 1.2045499 1.3046114 1.3391015 1.3866555 1.3947510 1.4025337 1.4708392 1.4831926 1.5166742 1.5657608 1.6128045 1.6445216 1.7012893 1.7025575 1.7876708 1.8121016 1.9002579 1.9047528 1.9393704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.521 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.44000 0.06667 634 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991692 -5.0991657 -3.5001078 -3.4994850 -3.4939663 -3.4933625 -3.4914592 -3.4913252 -2.6570736 -2.6570541 -2.6568341 -2.6568092 -2.6542839 -2.6542541 -1.2930745 -1.2930343 -1.2926758 -1.2926345 -1.2925840 -1.2925584 -1.2920621 -1.2920509 -1.2909712 -1.2909622 -0.1830725 -0.1559748 0.0991484 0.0999211 0.2143824 0.2334621 0.2511979 0.2639301 0.2727127 0.2803398 0.3035158 0.3181454 0.3526672 0.3673010 0.3992143 0.4090655 0.4495122 0.4538550 0.6308331 0.6548305 0.6931455 0.7472653 1.0090895 1.0838914 1.1454211 1.1561043 1.2017394 1.2156763 1.2758591 1.3338900 1.3787500 1.3890098 1.4171577 1.4840646 1.4911710 1.5271127 1.5715134 1.6159536 1.6491662 1.6889664 1.7148553 1.7888926 1.8123604 1.8784243 1.9256579 1.9393369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.44000 0.13333 635 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991692 -5.0991657 -3.5001076 -3.4994852 -3.4939665 -3.4933623 -3.4914592 -3.4913256 -2.6570731 -2.6570539 -2.6568347 -2.6568097 -2.6542838 -2.6542545 -1.2930762 -1.2930317 -1.2926724 -1.2926351 -1.2925702 -1.2925548 -1.2920860 -1.2920605 -1.2909755 -1.2909695 -0.1820167 -0.1563724 0.0986543 0.1000035 0.2048222 0.2395200 0.2460915 0.2658981 0.2732894 0.2791943 0.3039152 0.3191972 0.3528129 0.3664860 0.3955825 0.4105689 0.4574679 0.4597457 0.6283939 0.6484052 0.7084566 0.7673650 0.9600455 1.0325646 1.1535301 1.1941373 1.2068944 1.2292575 1.2622910 1.3003261 1.3727123 1.3884433 1.4327706 1.4881102 1.5201210 1.5635847 1.5882613 1.6279044 1.6620815 1.6780501 1.7257855 1.7875233 1.8180588 1.8572542 1.9287775 1.9513873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 840.670 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.20000 636 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991692 -5.0991657 -3.5001064 -3.4994857 -3.4939662 -3.4933624 -3.4914596 -3.4913250 -2.6570724 -2.6570535 -2.6568353 -2.6568102 -2.6542836 -2.6542548 -1.2930742 -1.2930310 -1.2926635 -1.2926325 -1.2925528 -1.2925394 -1.2921206 -1.2920641 -1.2909886 -1.2909725 -0.1803516 -0.1570643 0.0975417 0.1004011 0.1964485 0.2347132 0.2493028 0.2659438 0.2738322 0.2785927 0.3048621 0.3200027 0.3528222 0.3653982 0.3927340 0.4108734 0.4667281 0.4699650 0.6282125 0.6446209 0.7317823 0.7900042 0.9140413 0.9821599 1.1379316 1.1832604 1.1969307 1.2555294 1.2654145 1.3046556 1.3699771 1.4058747 1.4309661 1.4797003 1.5708819 1.5940609 1.6118352 1.6576551 1.6730189 1.6815306 1.7341417 1.7786241 1.8331152 1.8400866 1.9148961 1.9596450 1.9817933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 599.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.408 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.44000 0.26667 637 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991692 -5.0991657 -3.5001075 -3.4994856 -3.4939670 -3.4933623 -3.4914594 -3.4913251 -2.6570718 -2.6570532 -2.6568360 -2.6568110 -2.6542831 -2.6542551 -1.2930859 -1.2930478 -1.2926702 -1.2926403 -1.2925310 -1.2925235 -1.2921474 -1.2920786 -1.2909925 -1.2909599 -0.1782248 -0.1580693 0.0960824 0.1008650 0.1899553 0.2269338 0.2538341 0.2651063 0.2725596 0.2798077 0.3063580 0.3201418 0.3525904 0.3644214 0.3901588 0.4108775 0.4745356 0.4832430 0.6280429 0.6526460 0.7583310 0.8014279 0.8843043 0.9364913 1.0973137 1.1605041 1.1846324 1.2318043 1.3137216 1.3280997 1.3760553 1.4254100 1.4426688 1.4700090 1.6072630 1.6144933 1.6465260 1.6657059 1.6983568 1.7157698 1.7423407 1.7692860 1.8203056 1.8568601 1.8888519 1.9352173 1.9602595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.44000 0.33333 638 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991692 -5.0991657 -3.5001077 -3.4994852 -3.4939670 -3.4933623 -3.4914593 -3.4913258 -2.6570711 -2.6570526 -2.6568367 -2.6568117 -2.6542830 -2.6542554 -1.2930837 -1.2930465 -1.2926694 -1.2926374 -1.2925102 -1.2924945 -1.2921597 -1.2921234 -1.2909855 -1.2909750 -0.1758603 -0.1593565 0.0945531 0.1012641 0.1856267 0.2196819 0.2572328 0.2641677 0.2706312 0.2814330 0.3082929 0.3195639 0.3521885 0.3637360 0.3877208 0.4109201 0.4803906 0.4961255 0.6321564 0.6714084 0.7745368 0.7897916 0.8796948 0.9109858 1.0502654 1.1193386 1.1865301 1.2203722 1.3295930 1.3450704 1.4018471 1.4318806 1.4532394 1.4984782 1.6226309 1.6276561 1.6537397 1.7035414 1.7146845 1.7350507 1.7661680 1.7733542 1.8094668 1.8551457 1.8764571 1.9087009 1.9455117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.593 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.44000 0.40000 639 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991692 -5.0991657 -3.5001079 -3.4994849 -3.4939670 -3.4933617 -3.4914587 -3.4913264 -2.6570705 -2.6570524 -2.6568370 -2.6568123 -2.6542828 -2.6542557 -1.2930819 -1.2930466 -1.2926649 -1.2926349 -1.2925085 -1.2924744 -1.2921816 -1.2921433 -1.2909987 -1.2909794 -0.1736105 -0.1607614 0.0932725 0.1015364 0.1832838 0.2140133 0.2595651 0.2633587 0.2689999 0.2826413 0.3104329 0.3184119 0.3517851 0.3633489 0.3857621 0.4109821 0.4840239 0.5057574 0.6444450 0.6972594 0.7442814 0.7908883 0.8733631 0.9313758 1.0061833 1.0753340 1.1916253 1.2131403 1.3323818 1.3491067 1.4137800 1.4417388 1.4759310 1.5522865 1.6263843 1.6367208 1.6453951 1.7039400 1.7272717 1.7418389 1.7816257 1.7909778 1.8084825 1.8452384 1.8936024 1.9019923 1.9473423 1.9958347 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) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 588.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 692.507 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.44000 0.46667 640 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991692 -5.0991657 -3.5001078 -3.4994862 -3.4939664 -3.4933620 -3.4914598 -3.4913253 -2.6570703 -2.6570522 -2.6568373 -2.6568126 -2.6542825 -2.6542557 -1.2930831 -1.2930609 -1.2926732 -1.2926452 -1.2924874 -1.2924773 -1.2921821 -1.2921506 -1.2909992 -1.2909871 -0.1720868 -0.1618218 0.0925407 0.1016688 0.1823820 0.2108460 0.2609666 0.2626971 0.2680674 0.2832618 0.3122307 0.3171417 0.3515382 0.3631688 0.3846820 0.4110167 0.4857137 0.5105955 0.6623387 0.7130317 0.7268262 0.7689850 0.8876797 0.9551504 0.9779085 1.0382882 1.1971551 1.2072191 1.3336100 1.3486717 1.4208534 1.4307644 1.5252641 1.5897027 1.6164441 1.6348407 1.6472600 1.6827491 1.7305665 1.7432555 1.7615567 1.8009002 1.8393534 1.8433309 1.9019313 1.9286049 1.9656393 1.9905547 1.9971096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2269.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 796.425 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.00000 641 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999520 -3.4997429 -3.4937179 -3.4935156 -3.4914147 -3.4913700 -2.6570712 -2.6570645 -2.6568252 -2.6568168 -2.6542739 -2.6542639 -1.2930735 -1.2930532 -1.2926743 -1.2926579 -1.2925734 -1.2925582 -1.2920587 -1.2920466 -1.2909708 -1.2909707 -0.1719627 -0.1625393 0.0957524 0.0962764 0.2340911 0.2342940 0.2500102 0.2526265 0.2752519 0.2779549 0.3089731 0.3139688 0.3583276 0.3646882 0.3969561 0.3978160 0.4478071 0.4495763 0.6381481 0.6472405 0.6986086 0.7163512 1.0673740 1.0952260 1.1310127 1.1426868 1.1847202 1.1929534 1.3232110 1.3412184 1.4006597 1.4012533 1.4486332 1.4699390 1.4740828 1.5043530 1.5880810 1.6086442 1.6140662 1.6540938 1.7437175 1.7858340 1.8559771 1.8985193 1.9090594 1.9532319 1.9810135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.314 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.48000 0.06667 642 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999517 -3.4997429 -3.4937176 -3.4935159 -3.4914145 -3.4913693 -2.6570711 -2.6570644 -2.6568253 -2.6568170 -2.6542737 -2.6542637 -1.2930725 -1.2930639 -1.2926721 -1.2926442 -1.2925843 -1.2925630 -1.2920635 -1.2920414 -1.2909579 -1.2909575 -0.1717366 -0.1624791 0.0956786 0.0961451 0.2271612 0.2364621 0.2490928 0.2559737 0.2751191 0.2776640 0.3089632 0.3140897 0.3581792 0.3642351 0.3960389 0.3994052 0.4503607 0.4518500 0.6347807 0.6435541 0.7059888 0.7247348 1.0339504 1.0593843 1.1625481 1.1668391 1.1941735 1.1985693 1.2965371 1.3190770 1.4015809 1.4073505 1.4519175 1.4856460 1.4937126 1.5085702 1.5915404 1.6102422 1.6188072 1.6525347 1.7443204 1.7861324 1.8570832 1.8821896 1.9198800 1.9553488 1.9814747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.477 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.13333 643 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999513 -3.4997429 -3.4937178 -3.4935157 -3.4914146 -3.4913697 -2.6570706 -2.6570641 -2.6568258 -2.6568174 -2.6542738 -2.6542640 -1.2930712 -1.2930639 -1.2926546 -1.2926389 -1.2925656 -1.2925650 -1.2920775 -1.2920675 -1.2909710 -1.2909697 -0.1710842 -0.1623189 0.0953660 0.0958408 0.2189994 0.2314747 0.2521911 0.2595519 0.2748119 0.2768971 0.3090754 0.3143653 0.3577758 0.3631729 0.3955524 0.4008935 0.4576259 0.4584063 0.6294679 0.6364974 0.7246591 0.7445718 0.9832250 1.0077247 1.1691474 1.1839470 1.2253679 1.2435823 1.2536162 1.2770560 1.3981812 1.4097802 1.4545763 1.4984669 1.5340372 1.5482416 1.5987339 1.6191831 1.6312124 1.6497616 1.7458966 1.7865456 1.8550469 1.8652552 1.9232427 1.9598785 1.9833922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1900.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 608.264 Mflops Seclr4(Backtransform (CPU)) : 0.020 331.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.48000 0.20000 644 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999512 -3.4997429 -3.4937185 -3.4935158 -3.4914146 -3.4913698 -2.6570700 -2.6570637 -2.6568264 -2.6568180 -2.6542737 -2.6542641 -1.2930738 -1.2930666 -1.2926503 -1.2926356 -1.2925518 -1.2925463 -1.2920977 -1.2920882 -1.2909732 -1.2909701 -0.1700807 -0.1621157 0.0946739 0.0955244 0.2111037 0.2241845 0.2559179 0.2617875 0.2743755 0.2760940 0.3095253 0.3146903 0.3572155 0.3619941 0.3949756 0.4013163 0.4676527 0.4684927 0.6272233 0.6329063 0.7491111 0.7688627 0.9343920 0.9575297 1.1549848 1.1722752 1.2141832 1.2358447 1.2826765 1.2990573 1.3949686 1.4092427 1.4583135 1.4986130 1.5780928 1.5919979 1.6169248 1.6383145 1.6459141 1.6589638 1.7479882 1.7859025 1.8368195 1.8619154 1.9185700 1.9525239 1.9787034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 662.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.48000 0.26667 645 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999505 -3.4997430 -3.4937185 -3.4935158 -3.4914149 -3.4913692 -2.6570693 -2.6570632 -2.6568271 -2.6568186 -2.6542735 -2.6542643 -1.2930741 -1.2930584 -1.2926457 -1.2926333 -1.2925350 -1.2925235 -1.2921384 -1.2920955 -1.2909812 -1.2909577 -0.1688469 -0.1619490 0.0937203 0.0951649 0.2043339 0.2169806 0.2587933 0.2627408 0.2735161 0.2759617 0.3103609 0.3149990 0.3565844 0.3610066 0.3938094 0.4008900 0.4774643 0.4802644 0.6295987 0.6380512 0.7742967 0.7900269 0.8946009 0.9134200 1.1173617 1.1390991 1.2026859 1.2189642 1.3271882 1.3359237 1.4032445 1.4182334 1.4677600 1.4970221 1.5861321 1.6151510 1.6439598 1.6687651 1.6797095 1.6964603 1.7503296 1.7826758 1.8173271 1.8516000 1.9053054 1.9231752 1.9708574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 771.585 Mflops Seclr4(Backtransform (CPU)) : 0.020 334.584 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.33333 646 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999521 -3.4997423 -3.4937186 -3.4935154 -3.4914146 -3.4913703 -2.6570687 -2.6570625 -2.6568278 -2.6568194 -2.6542737 -2.6542644 -1.2930787 -1.2930518 -1.2926482 -1.2926360 -1.2925255 -1.2925149 -1.2921505 -1.2921359 -1.2909798 -1.2909746 -0.1675459 -0.1618961 0.0926985 0.0947663 0.1992002 0.2108365 0.2606928 0.2628548 0.2725411 0.2763119 0.3114589 0.3152077 0.3559681 0.3602825 0.3922667 0.4000735 0.4852588 0.4905478 0.6392746 0.6526961 0.7860026 0.7927486 0.8779367 0.8899076 1.0712244 1.0945425 1.2023110 1.2142521 1.3419625 1.3500383 1.4353812 1.4436970 1.4898702 1.4969148 1.5887082 1.6095195 1.6664559 1.6974664 1.7217957 1.7479752 1.7535745 1.7807596 1.7997459 1.8320296 1.8823479 1.8939274 1.9753957 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.055 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.48000 0.40000 647 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999522 -3.4997437 -3.4937185 -3.4935161 -3.4914153 -3.4913705 -2.6570684 -2.6570622 -2.6568284 -2.6568200 -2.6542738 -2.6542647 -1.2930857 -1.2930684 -1.2926512 -1.2926486 -1.2925204 -1.2925132 -1.2921684 -1.2921651 -1.2909968 -1.2909921 -0.1663846 -0.1619893 0.0918308 0.0944081 0.1958808 0.2063624 0.2617377 0.2626453 0.2718538 0.2766942 0.3126054 0.3152176 0.3554704 0.3598056 0.3908624 0.3992675 0.4901984 0.4974668 0.6573674 0.6752700 0.7605497 0.7771723 0.8866899 0.9070116 1.0265632 1.0498568 1.2046857 1.2124493 1.3429282 1.3494394 1.4550274 1.4769231 1.5030136 1.5375061 1.5931656 1.5995543 1.6746961 1.7061403 1.7342749 1.7457558 1.7809708 1.7827699 1.8063622 1.8252871 1.8802112 1.8818242 1.9839424 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1976.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 608.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.845 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.48000 0.46667 648 MATRIX SIZE 619 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991679 -5.0991667 -3.4999520 -3.4997437 -3.4937187 -3.4935158 -3.4914154 -3.4913705 -2.6570680 -2.6570622 -2.6568286 -2.6568203 -2.6542736 -2.6542646 -1.2930875 -1.2930704 -1.2926531 -1.2926503 -1.2925069 -1.2924848 -1.2921664 -1.2921595 -1.2909991 -1.2909973 -0.1656446 -0.1621400 0.0913309 0.0941937 0.1942974 0.2039932 0.2622069 0.2624266 0.2715333 0.2769119 0.3134797 0.3150260 0.3551904 0.3595729 0.3900402 0.3987810 0.4924793 0.5007405 0.6800196 0.7012324 0.7301776 0.7486247 0.9096046 0.9335467 0.9918855 1.0135307 1.2072627 1.2109659 1.3427629 1.3464574 1.4649543 1.4763185 1.5423862 1.5783268 1.5909737 1.6002220 1.6589666 1.6823097 1.7409889 1.7528663 1.7679479 1.7778401 1.8231674 1.8290041 1.9002684 1.9128991 1.9898690 1.9987368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1983.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 606.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 211.402 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.00000 649 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003152 -3.4991935 -3.4942489 -3.4931564 -3.4915139 -3.4912695 -2.6570759 -2.6570418 -2.6568446 -2.6567991 -2.6542964 -2.6542423 -1.2930537 -1.2930131 -1.2926830 -1.2926029 -1.2925716 -1.2925554 -1.2920457 -1.2920174 -1.2909874 -1.2909271 -0.1970034 -0.1486097 0.1068788 0.1098136 0.2081552 0.2083011 0.2631014 0.2658343 0.2823895 0.2841632 0.2880661 0.3195839 0.3493428 0.3675825 0.4127796 0.4277796 0.4439966 0.4510769 0.6258413 0.6473034 0.6908080 0.7620826 1.0117662 1.0972102 1.1419893 1.1642059 1.2353111 1.2557618 1.2713822 1.2823927 1.2994503 1.3585882 1.4180660 1.4892468 1.5004788 1.5343883 1.5424527 1.5877681 1.6938977 1.7096211 1.7325803 1.7769010 1.7802392 1.8420882 1.8883534 1.9394443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 605.565 Mflops Seclr4(Backtransform (CPU)) : 0.010 642.663 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.06667 650 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003172 -3.4991936 -3.4942474 -3.4931565 -3.4915128 -3.4912714 -2.6570760 -2.6570414 -2.6568447 -2.6567994 -2.6542963 -2.6542428 -1.2930725 -1.2930004 -1.2926949 -1.2926261 -1.2925735 -1.2925552 -1.2920610 -1.2920478 -1.2909753 -1.2909630 -0.1965174 -0.1490103 0.1066683 0.1105695 0.1953854 0.2204630 0.2608536 0.2655037 0.2823638 0.2839031 0.2888226 0.3208881 0.3493205 0.3675816 0.4088608 0.4263061 0.4476437 0.4540512 0.6284096 0.6513682 0.6857398 0.7707997 0.9833905 1.1177575 1.1276624 1.1704872 1.2147740 1.2562292 1.2630733 1.2992722 1.2997657 1.3882402 1.3904828 1.4858887 1.5241114 1.5357071 1.5415651 1.5968096 1.6993594 1.7047618 1.7372698 1.7815606 1.7850030 1.8396745 1.8867381 1.9368965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2258.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 590.501 Mflops Seclr4(Backtransform (CPU)) : 0.020 324.521 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.36000 0.13333 651 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003174 -3.4991937 -3.4942480 -3.4931561 -3.4915137 -3.4912720 -2.6570755 -2.6570412 -2.6568453 -2.6567998 -2.6542961 -2.6542434 -1.2930777 -1.2929985 -1.2926978 -1.2926273 -1.2925615 -1.2925602 -1.2921038 -1.2920387 -1.2909977 -1.2909747 -0.1950868 -0.1502002 0.1060555 0.1127909 0.1829504 0.2311725 0.2548773 0.2647201 0.2798989 0.2858874 0.2905005 0.3237793 0.3492534 0.3675875 0.4009171 0.4236649 0.4548592 0.4616613 0.6339020 0.6633328 0.6783589 0.7901667 0.9368630 1.0744052 1.1656122 1.1694276 1.1886574 1.2471981 1.2612172 1.3007715 1.3423167 1.3453693 1.4380054 1.4771033 1.5320536 1.5433228 1.5625586 1.6251653 1.6977268 1.7142703 1.7502001 1.7858253 1.8037401 1.8317871 1.8816431 1.9301281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.36000 0.20000 652 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003174 -3.4991936 -3.4942481 -3.4931561 -3.4915138 -3.4912718 -2.6570749 -2.6570407 -2.6568458 -2.6568004 -2.6542957 -2.6542439 -1.2930764 -1.2929989 -1.2926961 -1.2926280 -1.2925461 -1.2925454 -1.2921211 -1.2920616 -1.2909984 -1.2909699 -0.1928019 -0.1521352 0.1050582 0.1163148 0.1718209 0.2398113 0.2465181 0.2638464 0.2764487 0.2892494 0.2922596 0.3262776 0.3491507 0.3675824 0.3929325 0.4220021 0.4618252 0.4726186 0.6352736 0.6817815 0.6824796 0.8076668 0.8970349 1.0274549 1.1107797 1.1777371 1.2249824 1.2440316 1.2634358 1.3022063 1.3078017 1.3941614 1.4655169 1.4713686 1.5345479 1.5657160 1.5854092 1.6568598 1.7097942 1.7348105 1.7685615 1.7942092 1.8134738 1.8289921 1.8726452 1.9212077 1.9859582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2258.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.793 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.36000 0.26667 653 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003175 -3.4991939 -3.4942481 -3.4931555 -3.4915130 -3.4912717 -2.6570741 -2.6570404 -2.6568465 -2.6568011 -2.6542950 -2.6542444 -1.2930863 -1.2929985 -1.2926908 -1.2926254 -1.2925297 -1.2925288 -1.2921660 -1.2920631 -1.2909954 -1.2909644 -0.1898270 -0.1547176 0.1037629 0.1208216 0.1626458 0.2370014 0.2462955 0.2631509 0.2728993 0.2933974 0.2937271 0.3268925 0.3490223 0.3675951 0.3863226 0.4219287 0.4673396 0.4862696 0.6314840 0.6994608 0.7075532 0.7993841 0.8873530 0.9821164 1.0569126 1.1833475 1.1909825 1.2671445 1.2676235 1.3036758 1.3176150 1.4460210 1.4540393 1.4759697 1.5410149 1.5988893 1.6185187 1.6688414 1.7555453 1.7572050 1.7868721 1.7889219 1.8093441 1.8522530 1.8594246 1.9128845 1.9444467 1.9990778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.978 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.36000 0.33333 654 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003176 -3.4991941 -3.4942481 -3.4931556 -3.4915130 -3.4912729 -2.6570734 -2.6570400 -2.6568471 -2.6568018 -2.6542946 -2.6542451 -1.2930792 -1.2929996 -1.2926972 -1.2926234 -1.2925239 -1.2924826 -1.2921836 -1.2921022 -1.2910169 -1.2909691 -0.1864371 -0.1577416 0.1023610 0.1257537 0.1557751 0.2276060 0.2509072 0.2627205 0.2696540 0.2948028 0.2979683 0.3253554 0.3488869 0.3675884 0.3814626 0.4229383 0.4712373 0.5010222 0.6298888 0.7253264 0.7366179 0.7653520 0.8990927 0.9490845 1.0066030 1.1463417 1.1921238 1.2525365 1.2714217 1.3047499 1.3749623 1.4443356 1.4700691 1.4895818 1.5539319 1.6060707 1.6821217 1.6829287 1.7451357 1.7717154 1.8075015 1.8156314 1.8329183 1.8368756 1.8758171 1.9083690 1.9113097 1.9661333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1164.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 223.260 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.36000 0.36000 0.40000 655 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003171 -3.4991937 -3.4942473 -3.4931557 -3.4915137 -3.4912722 -2.6570729 -2.6570393 -2.6568475 -2.6568023 -2.6542942 -2.6542451 -1.2930753 -1.2929984 -1.2926914 -1.2926199 -1.2924874 -1.2924664 -1.2921876 -1.2921228 -1.2910060 -1.2909723 -0.1831199 -0.1607789 0.1011483 0.1302095 0.1512850 0.2198243 0.2540528 0.2624377 0.2670550 0.2955061 0.3024961 0.3224152 0.3487778 0.3675774 0.3783431 0.4241676 0.4736815 0.5136903 0.6352734 0.7270888 0.7570142 0.7662083 0.8774094 0.9619391 0.9631060 1.1019629 1.2007525 1.2382776 1.2753668 1.3051747 1.4301295 1.4376308 1.4632960 1.5180171 1.5676653 1.6164065 1.6935875 1.7130893 1.7447255 1.7850265 1.8005750 1.8200456 1.8504281 1.8612206 1.8774506 1.9097758 1.9183453 1.9556751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.130 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.36000 0.46667 656 MATRIX SIZE 615 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991707 -5.0991644 -3.5003175 -3.4991939 -3.4942477 -3.4931572 -3.4915137 -3.4912712 -2.6570728 -2.6570394 -2.6568479 -2.6568030 -2.6542939 -2.6542454 -1.2930861 -1.2930303 -1.2926940 -1.2926485 -1.2924641 -1.2924622 -1.2922059 -1.2921550 -1.2910031 -1.2909986 -0.1808176 -0.1629309 0.1004374 0.1329602 0.1490871 0.2153016 0.2558625 0.2621048 0.2655959 0.2958481 0.3059214 0.3196196 0.3487040 0.3675730 0.3768289 0.4249422 0.4748550 0.5208408 0.6469326 0.6983125 0.7871221 0.7882081 0.8439246 0.9342408 0.9917156 1.0642784 1.2096106 1.2267362 1.2778375 1.3051486 1.4343115 1.4591182 1.4666201 1.5405414 1.5692768 1.6121784 1.6999911 1.7206412 1.7564700 1.7755944 1.8086268 1.8270847 1.8477203 1.8740082 1.8850791 1.9122971 1.9434766 1.9687584 1.9784520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1973.471 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 590.699 Mflops Seclr4(Backtransform (CPU)) : 0.010 632.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.00000 657 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991695 -5.0991650 -3.5003230 -3.4995066 -3.4939472 -3.4931559 -3.4914801 -3.4913021 -2.6570818 -2.6570565 -2.6568366 -2.6568032 -2.6542886 -2.6542492 -1.2930736 -1.2930083 -1.2926582 -1.2925903 -1.2925838 -1.2925664 -1.2920475 -1.2920335 -1.2909612 -1.2909137 -0.1847098 -0.1478861 0.1007396 0.1017400 0.2144651 0.2201607 0.2614414 0.2677768 0.2775759 0.2815624 0.2915899 0.3182174 0.3488946 0.3682437 0.4033178 0.4141274 0.4433701 0.4477172 0.6181225 0.6449694 0.6709263 0.7345787 1.0357424 1.1121782 1.1585839 1.1599565 1.2408330 1.2652169 1.2816362 1.2943766 1.3459615 1.3748355 1.3946893 1.4881758 1.5215029 1.5359679 1.5725541 1.5991860 1.7165509 1.7243384 1.7323947 1.7456810 1.8007042 1.8242780 1.8727513 1.9147723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2033.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 584.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 644.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.06667 658 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991695 -5.0991650 -3.5003233 -3.4995068 -3.4939475 -3.4931564 -3.4914798 -3.4913040 -2.6570818 -2.6570565 -2.6568368 -2.6568034 -2.6542886 -2.6542496 -1.2930884 -1.2930171 -1.2926747 -1.2926019 -1.2925881 -1.2925679 -1.2920629 -1.2920544 -1.2909609 -1.2909506 -0.1843012 -0.1481518 0.1006542 0.1024188 0.2055603 0.2280508 0.2597955 0.2660277 0.2785002 0.2813507 0.2918965 0.3192108 0.3488789 0.3682132 0.4002108 0.4136870 0.4466090 0.4500931 0.6197017 0.6480243 0.6683104 0.7431579 1.0050192 1.1145350 1.1454047 1.1861874 1.2245137 1.2611747 1.2764863 1.3113868 1.3425380 1.3759712 1.3984201 1.5079731 1.5253823 1.5355800 1.5725996 1.6037314 1.7140064 1.7205078 1.7445878 1.7475102 1.7997699 1.8277931 1.8710083 1.9140815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 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) 68 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2236.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 584.702 Mflops Seclr4(Backtransform (CPU)) : 0.020 322.393 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.40000 0.13333 659 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991695 -5.0991650 -3.5003232 -3.4995069 -3.4939484 -3.4931563 -3.4914800 -3.4913045 -2.6570812 -2.6570563 -2.6568373 -2.6568038 -2.6542883 -2.6542500 -1.2930853 -1.2930191 -1.2926665 -1.2925992 -1.2925762 -1.2925567 -1.2920900 -1.2920512 -1.2909613 -1.2909464 -0.1831017 -0.1489448 0.1004240 0.1043782 0.1942256 0.2366047 0.2540480 0.2639071 0.2775728 0.2828119 0.2929624 0.3212362 0.3488261 0.3681278 0.3939301 0.4122829 0.4537897 0.4569118 0.6232024 0.6517745 0.6723376 0.7629232 0.9560256 1.0652670 1.1648995 1.1956947 1.2130866 1.2477274 1.2943926 1.3141529 1.3439709 1.3627521 1.4440716 1.5054820 1.5373986 1.5677815 1.5734176 1.6184315 1.7065542 1.7243104 1.7534287 1.7643572 1.7977463 1.8363108 1.8659607 1.9128905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 936.482 Mflops Seclr4(Backtransform (CPU)) : 0.020 328.077 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.20000 660 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991695 -5.0991650 -3.5003233 -3.4995069 -3.4939488 -3.4931561 -3.4914801 -3.4913044 -2.6570806 -2.6570560 -2.6568379 -2.6568045 -2.6542880 -2.6542505 -1.2930871 -1.2930277 -1.2926686 -1.2925976 -1.2925625 -1.2925429 -1.2921156 -1.2920584 -1.2909791 -1.2909442 -0.1811959 -0.1502525 0.1000500 0.1074339 0.1835924 0.2425627 0.2462605 0.2624938 0.2748563 0.2852631 0.2947154 0.3225878 0.3486867 0.3679893 0.3876919 0.4107172 0.4611900 0.4676614 0.6239450 0.6590049 0.6903560 0.7850388 0.9101998 1.0155265 1.1122343 1.2068537 1.2152000 1.2642574 1.3002330 1.3068641 1.3481063 1.3953223 1.4752477 1.4949748 1.5594972 1.5751271 1.6042182 1.6515859 1.7054630 1.7290420 1.7613266 1.7840112 1.7991187 1.8455986 1.8586011 1.9133213 1.9788504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.780 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.40000 0.26667 661 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991695 -5.0991650 -3.5003235 -3.4995072 -3.4939488 -3.4931561 -3.4914799 -3.4913045 -2.6570799 -2.6570556 -2.6568387 -2.6568052 -2.6542877 -2.6542509 -1.2930892 -1.2930354 -1.2926596 -1.2926001 -1.2925523 -1.2925263 -1.2921475 -1.2920843 -1.2909791 -1.2909550 -0.1787328 -0.1520303 0.0995502 0.1112443 0.1745668 0.2349538 0.2492505 0.2613866 0.2719353 0.2874496 0.2970274 0.3223200 0.3484245 0.3678329 0.3825962 0.4095876 0.4673107 0.4808053 0.6231109 0.6770203 0.7153949 0.7953525 0.8813535 0.9681239 1.0591343 1.1665820 1.2172383 1.2845308 1.3137353 1.3249261 1.3521096 1.4449481 1.4788199 1.4862155 1.5766203 1.6054524 1.6272029 1.6878856 1.7236451 1.7392806 1.7581125 1.7938327 1.8145202 1.8429180 1.8620141 1.9154790 1.9405500 1.9846419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 573.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.978 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.40000 0.33333 662 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991696 -5.0991650 -3.5003235 -3.4995072 -3.4939488 -3.4931559 -3.4914791 -3.4913054 -2.6570791 -2.6570552 -2.6568394 -2.6568060 -2.6542873 -2.6542512 -1.2930930 -1.2930403 -1.2926544 -1.2926002 -1.2925412 -1.2924970 -1.2921741 -1.2921024 -1.2909872 -1.2909536 -0.1759509 -0.1541585 0.0989917 0.1152496 0.1677521 0.2254338 0.2530076 0.2605336 0.2693487 0.2890607 0.2998383 0.3204935 0.3480919 0.3677103 0.3788672 0.4089175 0.4717410 0.4937801 0.6272014 0.7024769 0.7434315 0.7752901 0.8833814 0.9294168 1.0093230 1.1189950 1.2244500 1.2749904 1.3185545 1.3433639 1.3938273 1.4662652 1.4753625 1.5065220 1.5839702 1.6152522 1.6830969 1.7054917 1.7335526 1.7394698 1.7793854 1.8019742 1.8194936 1.8395606 1.8806001 1.9012331 1.9314521 1.9522821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2303.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 568.757 Mflops Seclr4(Backtransform (CPU)) : 0.010 685.778 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.40000 0.40000 663 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991696 -5.0991650 -3.5003232 -3.4995071 -3.4939487 -3.4931561 -3.4914802 -3.4913051 -2.6570786 -2.6570548 -2.6568399 -2.6568066 -2.6542871 -2.6542516 -1.2930878 -1.2930505 -1.2926517 -1.2926097 -1.2925185 -1.2924790 -1.2921916 -1.2921361 -1.2909924 -1.2909795 -0.1732535 -0.1563465 0.0984926 0.1186653 0.1634171 0.2176274 0.2556105 0.2598856 0.2673987 0.2900609 0.3029169 0.3177585 0.3477943 0.3676193 0.3764677 0.4085529 0.4745415 0.5036062 0.6395414 0.7318601 0.7394041 0.7721283 0.8690963 0.9323377 0.9663277 1.0731075 1.2324477 1.2650092 1.3218971 1.3463232 1.4403967 1.4593421 1.4811212 1.5465602 1.5905416 1.6226533 1.6932474 1.7274221 1.7322899 1.7543275 1.7887914 1.7929479 1.8302774 1.8585089 1.8828528 1.9158467 1.9340966 1.9398511 1.9951593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 574.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.858 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.40000 0.46667 664 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991696 -5.0991650 -3.5003234 -3.4995082 -3.4939485 -3.4931562 -3.4914808 -3.4913046 -2.6570783 -2.6570546 -2.6568402 -2.6568070 -2.6542870 -2.6542519 -1.2930844 -1.2930551 -1.2926558 -1.2926126 -1.2925222 -1.2924762 -1.2921799 -1.2921614 -1.2910033 -1.2909828 -0.1713922 -0.1579301 0.0981928 0.1206482 0.1614241 0.2131445 0.2571082 0.2593768 0.2663387 0.2905288 0.3054526 0.3152925 0.3476242 0.3675781 0.3753074 0.4083889 0.4758866 0.5085933 0.6576469 0.7081532 0.7628604 0.7836800 0.8463844 0.9348131 0.9619274 1.0354677 1.2400892 1.2562844 1.3236480 1.3478774 1.4532022 1.4547092 1.5084395 1.5715859 1.5878926 1.6302204 1.6797931 1.7204211 1.7441612 1.7638543 1.7759282 1.8167313 1.8333281 1.8634229 1.8981572 1.9288772 1.9430904 1.9603839 1.9751822 1.9921775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 617.635 Mflops Seclr4(Backtransform (CPU)) : 0.020 325.587 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.00000 665 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991685 -5.0991657 -3.5002710 -3.4997755 -3.4936913 -3.4932118 -3.4914455 -3.4913387 -2.6570844 -2.6570691 -2.6568290 -2.6568088 -2.6542808 -2.6542570 -1.2931010 -1.2930466 -1.2926562 -1.2926199 -1.2925801 -1.2925596 -1.2920631 -1.2920614 -1.2909576 -1.2909542 -0.1730750 -0.1499107 0.0953823 0.0955638 0.2224811 0.2300047 0.2574140 0.2694220 0.2710668 0.2790039 0.2990629 0.3164497 0.3515836 0.3683598 0.3952834 0.4002098 0.4433499 0.4457938 0.6165011 0.6400510 0.6641981 0.7102058 1.0613040 1.1259711 1.1431262 1.1628959 1.2385062 1.2632169 1.2838418 1.3295901 1.3756450 1.3821344 1.4098725 1.4829354 1.5248171 1.5422047 1.6051165 1.6074298 1.6845242 1.7114802 1.7119667 1.7679036 1.8150685 1.8712324 1.8774986 1.8890278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 656.154 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.06667 666 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991657 -3.5002708 -3.4997753 -3.4936912 -3.4932117 -3.4914449 -3.4913385 -2.6570842 -2.6570689 -2.6568291 -2.6568089 -2.6542807 -2.6542570 -1.2931028 -1.2930427 -1.2926488 -1.2926111 -1.2925743 -1.2925604 -1.2920627 -1.2920529 -1.2909494 -1.2909451 -0.1727658 -0.1500241 0.0955474 0.0959563 0.2165206 0.2343147 0.2558793 0.2660099 0.2740791 0.2787923 0.2990217 0.3169140 0.3516342 0.3681986 0.3928599 0.4007570 0.4462557 0.4481131 0.6164973 0.6386072 0.6679739 0.7184388 1.0281089 1.0985185 1.1631982 1.1924600 1.2345468 1.2628358 1.2651036 1.3239795 1.3730690 1.3950831 1.4232728 1.5021259 1.5251734 1.5407160 1.6045043 1.6131897 1.6848031 1.7022749 1.7241918 1.7670342 1.8184590 1.8621946 1.8719085 1.9032628 1.9958946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 660.477 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.44000 0.13333 667 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991657 -3.5002709 -3.4997756 -3.4936912 -3.4932117 -3.4914452 -3.4913386 -2.6570838 -2.6570687 -2.6568296 -2.6568094 -2.6542805 -2.6542573 -1.2931070 -1.2930506 -1.2926627 -1.2926088 -1.2925815 -1.2925630 -1.2920831 -1.2920614 -1.2909607 -1.2909367 -0.1718629 -0.1503721 0.0957019 0.0974103 0.2071690 0.2383951 0.2517636 0.2629879 0.2756996 0.2791194 0.2991917 0.3176902 0.3516683 0.3677399 0.3886728 0.4004110 0.4534975 0.4547268 0.6174246 0.6358715 0.6817394 0.7379202 0.9772898 1.0464274 1.1746369 1.2112321 1.2358492 1.2396668 1.2911574 1.3024446 1.3851827 1.4010887 1.4569299 1.5242210 1.5305811 1.5594643 1.6077228 1.6239939 1.6819828 1.7022859 1.7350762 1.7660308 1.8242759 1.8498296 1.8699794 1.9189684 1.9862594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.989 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.44000 0.20000 668 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991657 -3.5002710 -3.4997756 -3.4936912 -3.4932116 -3.4914453 -3.4913387 -2.6570832 -2.6570681 -2.6568303 -2.6568100 -2.6542804 -2.6542575 -1.2931052 -1.2930495 -1.2926443 -1.2925926 -1.2925746 -1.2925649 -1.2921102 -1.2920745 -1.2909754 -1.2909468 -0.1704424 -0.1509718 0.0959057 0.0996762 0.1976766 0.2362695 0.2499309 0.2610470 0.2746463 0.2808586 0.2999128 0.3178740 0.3514790 0.3671391 0.3846756 0.3990005 0.4616698 0.4651061 0.6184732 0.6404379 0.7033563 0.7616728 0.9283953 0.9951919 1.1247656 1.1884178 1.2357090 1.2850118 1.2906654 1.3308568 1.3921905 1.4135454 1.4759152 1.5179931 1.5624441 1.6018805 1.6220960 1.6394218 1.6798187 1.7075947 1.7391944 1.7712730 1.8166596 1.8581125 1.8650896 1.9286565 1.9729465 1.9903320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2497.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 576.297 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.698 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.44000 0.26667 669 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991657 -3.5002706 -3.4997755 -3.4936919 -3.4932110 -3.4914450 -3.4913384 -2.6570822 -2.6570675 -2.6568310 -2.6568106 -2.6542800 -2.6542577 -1.2930928 -1.2930414 -1.2926250 -1.2925819 -1.2925500 -1.2925206 -1.2921337 -1.2920833 -1.2909726 -1.2909395 -0.1686327 -0.1518340 0.0961299 0.1024565 0.1891826 0.2283867 0.2517827 0.2596217 0.2729562 0.2824619 0.3012006 0.3171523 0.3509784 0.3665800 0.3812475 0.3972099 0.4687983 0.4770047 0.6216392 0.6555462 0.7294645 0.7819574 0.8887532 0.9471343 1.0727696 1.1404489 1.2411765 1.2856420 1.3408524 1.3547825 1.3969259 1.4483014 1.4763269 1.5086153 1.6077855 1.6183336 1.6429233 1.6776618 1.6909716 1.7113155 1.7386527 1.7845346 1.8029424 1.8520221 1.8765932 1.9286672 1.9459258 1.9785578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 337.318 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.44000 0.33333 670 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991684 -5.0991656 -3.5002707 -3.4997753 -3.4936919 -3.4932109 -3.4914440 -3.4913390 -2.6570815 -2.6570670 -2.6568316 -2.6568114 -2.6542797 -2.6542579 -1.2930880 -1.2930531 -1.2926224 -1.2925909 -1.2925313 -1.2924917 -1.2921501 -1.2921049 -1.2909655 -1.2909411 -0.1666262 -0.1529297 0.0963319 0.1053177 0.1824907 0.2197995 0.2538951 0.2585398 0.2713948 0.2835896 0.3029146 0.3156692 0.3502923 0.3661585 0.3785469 0.3954866 0.4740582 0.4875960 0.6315877 0.6785515 0.7559998 0.7812645 0.8732200 0.9074767 1.0231927 1.0915790 1.2472775 1.2813130 1.3629534 1.3753743 1.4220909 1.4747343 1.4852301 1.5132994 1.6214757 1.6278140 1.6722074 1.6941964 1.7131787 1.7340364 1.7531533 1.7831782 1.8058124 1.8347478 1.8766572 1.9182696 1.9387693 1.9664480 1.9980698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2094.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 342.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.44000 0.40000 671 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991685 -5.0991657 -3.5002709 -3.4997764 -3.4936921 -3.4932113 -3.4914447 -3.4913392 -2.6570810 -2.6570668 -2.6568323 -2.6568123 -2.6542797 -2.6542581 -1.2930986 -1.2930693 -1.2926210 -1.2926008 -1.2925282 -1.2924776 -1.2921677 -1.2921383 -1.2909776 -1.2909642 -0.1647198 -0.1541218 0.0964803 0.1077112 0.1780529 0.2127744 0.2554353 0.2577690 0.2702504 0.2842688 0.3048456 0.3137670 0.3496607 0.3658762 0.3767073 0.3941388 0.4773681 0.4948499 0.6498054 0.7070037 0.7515665 0.7775416 0.8635265 0.9057224 0.9791606 1.0455232 1.2537540 1.2763650 1.3661216 1.3826087 1.4536941 1.4773442 1.4997134 1.5606197 1.6248020 1.6297976 1.6614121 1.6994829 1.7360866 1.7493354 1.7769337 1.7832518 1.8150478 1.8371579 1.8689253 1.9080263 1.9527455 1.9578636 1.9971352 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) : 0.5 number of local orbitals, nlo (hamilt) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2145.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 353.280 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.44000 0.46667 672 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991685 -5.0991657 -3.5002714 -3.4997769 -3.4936920 -3.4932115 -3.4914461 -3.4913390 -2.6570808 -2.6570669 -2.6568326 -2.6568127 -2.6542799 -2.6542586 -1.2931061 -1.2930814 -1.2926301 -1.2926063 -1.2925290 -1.2924949 -1.2921834 -1.2921692 -1.2909963 -1.2909792 -0.1634261 -0.1550236 0.0965577 0.1090852 0.1759200 0.2087864 0.2562935 0.2573069 0.2696535 0.2845837 0.3065012 0.3120797 0.3492898 0.3657353 0.3757836 0.3933980 0.4789392 0.4983192 0.6727859 0.7211268 0.7373626 0.7703480 0.8602280 0.9282935 0.9498663 1.0087053 1.2595385 1.2713921 1.3671233 1.3845909 1.4616326 1.4713573 1.5414573 1.6029580 1.6099404 1.6366668 1.6540170 1.6749422 1.7332925 1.7558231 1.7711709 1.8135409 1.8197737 1.8500114 1.8900846 1.9023499 1.9613320 1.9653185 1.9810396 1.9990545 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) : 0.2 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2337.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 611.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 683.021 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.00000 673 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001611 -3.4999954 -3.4934812 -3.4933216 -3.4914103 -3.4913740 -2.6570836 -2.6570782 -2.6568218 -2.6568151 -2.6542729 -2.6542648 -1.2931048 -1.2931019 -1.2926770 -1.2926518 -1.2925808 -1.2925710 -1.2920752 -1.2920568 -1.2909598 -1.2909565 -0.1628967 -0.1549758 0.0921635 0.0923918 0.2301893 0.2342167 0.2564324 0.2616479 0.2739123 0.2764985 0.3063618 0.3124904 0.3582736 0.3655519 0.3902131 0.3908899 0.4437642 0.4445576 0.6204941 0.6291915 0.6732348 0.6894660 1.0879405 1.1143246 1.1445320 1.1565661 1.2435943 1.2535399 1.3014158 1.3229104 1.3813178 1.3909324 1.4636550 1.4879675 1.5123646 1.5313136 1.6093941 1.6326064 1.6614837 1.6651957 1.7327270 1.7645529 1.8585296 1.8694625 1.8928289 1.9242212 1.9502630 1.9638738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 671.978 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.48000 0.06667 674 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001610 -3.4999946 -3.4934811 -3.4933208 -3.4914094 -3.4913737 -2.6570831 -2.6570779 -2.6568218 -2.6568151 -2.6542726 -2.6542646 -1.2931040 -1.2930920 -1.2926595 -1.2926297 -1.2925696 -1.2925597 -1.2920649 -1.2920533 -1.2909540 -1.2909417 -0.1627109 -0.1549339 0.0924649 0.0926139 0.2268836 0.2343053 0.2557756 0.2608631 0.2746111 0.2765763 0.3061931 0.3124873 0.3581946 0.3652392 0.3889862 0.3915025 0.4464179 0.4470258 0.6190827 0.6269356 0.6797428 0.6970829 1.0521691 1.0762911 1.1796101 1.1911012 1.2393224 1.2492726 1.2813304 1.3036505 1.4006774 1.4097249 1.4694881 1.4993183 1.5135797 1.5311504 1.6085034 1.6363808 1.6600002 1.6695288 1.7327918 1.7641123 1.8587831 1.8632679 1.8885949 1.9350906 1.9425642 1.9747768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 599.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 665.395 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.13333 675 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001603 -3.4999946 -3.4934811 -3.4933204 -3.4914095 -3.4913736 -2.6570824 -2.6570775 -2.6568222 -2.6568154 -2.6542725 -2.6542647 -1.2930974 -1.2930742 -1.2926205 -1.2926175 -1.2925601 -1.2925568 -1.2920715 -1.2920556 -1.2909506 -1.2909362 -0.1621746 -0.1548248 0.0930701 0.0935161 0.2201281 0.2315449 0.2546745 0.2594472 0.2756403 0.2769201 0.3059104 0.3123682 0.3579011 0.3644661 0.3871931 0.3912122 0.4535290 0.4538622 0.6177375 0.6240853 0.6967419 0.7156974 1.0000668 1.0236002 1.1899821 1.2060533 1.2460047 1.2518353 1.2789411 1.2864632 1.4216596 1.4266061 1.4843679 1.5245908 1.5324327 1.5372844 1.6084266 1.6423919 1.6610850 1.6791515 1.7331691 1.7628120 1.8449963 1.8602050 1.8883091 1.9331607 1.9527774 1.9914634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 330.239 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.48000 0.20000 676 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001606 -3.4999946 -3.4934812 -3.4933205 -3.4914095 -3.4913738 -2.6570819 -2.6570769 -2.6568230 -2.6568162 -2.6542726 -2.6542649 -1.2931049 -1.2930729 -1.2926213 -1.2926029 -1.2925598 -1.2925514 -1.2920951 -1.2920835 -1.2909557 -1.2909467 -0.1613515 -0.1546918 0.0938873 0.0950064 0.2120593 0.2253635 0.2542968 0.2582154 0.2757279 0.2777655 0.3058434 0.3120506 0.3573390 0.3635508 0.3850261 0.3897725 0.4625779 0.4636578 0.6195465 0.6270494 0.7200394 0.7396914 0.9494658 0.9722052 1.1433487 1.1651509 1.2566640 1.2749618 1.3062021 1.3236146 1.4264280 1.4357803 1.4902229 1.5272637 1.5714963 1.5819770 1.6198136 1.6427649 1.6708227 1.6914131 1.7342613 1.7605581 1.8279250 1.8536682 1.8924983 1.9276231 1.9625641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 593.414 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.780 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.48000 0.26667 677 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001608 -3.4999944 -3.4934812 -3.4933205 -3.4914092 -3.4913735 -2.6570812 -2.6570763 -2.6568237 -2.6568169 -2.6542724 -2.6542650 -1.2931009 -1.2930814 -1.2926096 -1.2926054 -1.2925507 -1.2925422 -1.2921167 -1.2921030 -1.2909546 -1.2909366 -0.1603411 -0.1545955 0.0948634 0.0968258 0.2040163 0.2175720 0.2545503 0.2572885 0.2753138 0.2784790 0.3061147 0.3115703 0.3565333 0.3626820 0.3826347 0.3876966 0.4711131 0.4738824 0.6269987 0.6385764 0.7461077 0.7642277 0.9046638 0.9249681 1.0923043 1.1152659 1.2606844 1.2762093 1.3567198 1.3661912 1.4317135 1.4485348 1.4936800 1.5251172 1.5927621 1.6166149 1.6555117 1.6680589 1.6825928 1.7037319 1.7364050 1.7566553 1.8155462 1.8408413 1.8921183 1.9169508 1.9652538 1.9978066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.541 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.48000 0.33333 678 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001609 -3.4999949 -3.4934807 -3.4933200 -3.4914094 -3.4913739 -2.6570804 -2.6570755 -2.6568243 -2.6568176 -2.6542724 -2.6542650 -1.2930916 -1.2930746 -1.2925982 -1.2925933 -1.2925341 -1.2925281 -1.2921293 -1.2921262 -1.2909598 -1.2909549 -0.1592761 -0.1545936 0.0958477 0.0986845 0.1971047 0.2100342 0.2550011 0.2566388 0.2747811 0.2788644 0.3066651 0.3109844 0.3556166 0.3619225 0.3804350 0.3855892 0.4776338 0.4821931 0.6422364 0.6581835 0.7688766 0.7788079 0.8748790 0.8878722 1.0427861 1.0659093 1.2647673 1.2768914 1.3836357 1.3890139 1.4567900 1.4762614 1.5050853 1.5230183 1.5978099 1.6176524 1.6863288 1.7020095 1.7177919 1.7267889 1.7406781 1.7523661 1.8104360 1.8247405 1.8778184 1.8962208 1.9706383 1.9795221 1.9930230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.48000 0.40000 679 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001612 -3.4999956 -3.4934812 -3.4933201 -3.4914098 -3.4913742 -2.6570800 -2.6570752 -2.6568250 -2.6568183 -2.6542725 -2.6542653 -1.2930942 -1.2930761 -1.2926078 -1.2925923 -1.2925267 -1.2925039 -1.2921552 -1.2921502 -1.2909718 -1.2909658 -0.1583240 -0.1547060 0.0966575 0.1002295 0.1921277 0.2041355 0.2554095 0.2562262 0.2743181 0.2790099 0.3073656 0.3103424 0.3547963 0.3613237 0.3787969 0.3839272 0.4817427 0.4875595 0.6650153 0.6843099 0.7644605 0.7745969 0.8681966 0.8834892 0.9977570 1.0201921 1.2687449 1.2769737 1.3880786 1.3941566 1.4859965 1.5088376 1.5161845 1.5490887 1.6035222 1.6099586 1.6761109 1.7063157 1.7236835 1.7439948 1.7767033 1.7835017 1.8076603 1.8193325 1.8640915 1.8801652 1.9678630 1.9830328 1.9868166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 233.239 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.48000 0.46667 680 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991674 -5.0991665 -3.5001612 -3.4999956 -3.4934813 -3.4933199 -3.4914104 -3.4913748 -2.6570796 -2.6570749 -2.6568253 -2.6568187 -2.6542726 -2.6542654 -1.2930874 -1.2930714 -1.2926066 -1.2925919 -1.2925171 -1.2924893 -1.2921728 -1.2921652 -1.2909764 -1.2909745 -0.1577148 -0.1548532 0.0971186 0.1011147 0.1895513 0.2008884 0.2556580 0.2560140 0.2740581 0.2790445 0.3079883 0.3097792 0.3543095 0.3609814 0.3779376 0.3830254 0.4836670 0.4900691 0.6915402 0.7132607 0.7365681 0.7534989 0.8801558 0.9035722 0.9643931 0.9847520 1.2718240 1.2762436 1.3885844 1.3935943 1.4971127 1.5052362 1.5575300 1.5855733 1.6064504 1.6116158 1.6535661 1.6776798 1.7239237 1.7475613 1.7904991 1.7963234 1.8206925 1.8328715 1.8795683 1.8810587 1.9710990 1.9809922 1.9817448 1.9953685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 646.912 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.00000 681 MATRIX SIZE 608 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003810 -3.4997865 -3.4936817 -3.4931080 -3.4914558 -3.4913259 -2.6570889 -2.6570706 -2.6568301 -2.6568058 -2.6542830 -2.6542543 -1.2931172 -1.2930493 -1.2926830 -1.2926023 -1.2925649 -1.2925640 -1.2920712 -1.2920432 -1.2909451 -1.2909342 -0.1734912 -0.1454158 0.0953440 0.0956992 0.2172344 0.2286503 0.2613190 0.2684294 0.2791634 0.2793441 0.2919022 0.3184271 0.3479813 0.3688006 0.3951438 0.4029973 0.4421074 0.4443479 0.6089804 0.6394177 0.6498383 0.7082059 1.0592414 1.1258884 1.1679930 1.1711023 1.2545342 1.2872961 1.2924811 1.3147703 1.3542933 1.3675968 1.3942355 1.4838894 1.5617938 1.5623613 1.5938269 1.6019261 1.7074613 1.7451357 1.7639529 1.7689586 1.7831469 1.7924416 1.8328044 1.9057748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) 68 Time for los (hamilt) : 0.1 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 658.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.06667 682 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003801 -3.4997864 -3.4936822 -3.4931079 -3.4914553 -3.4913282 -2.6570888 -2.6570705 -2.6568304 -2.6568059 -2.6542831 -2.6542547 -1.2931216 -1.2930374 -1.2926863 -1.2926069 -1.2925687 -1.2925631 -1.2920677 -1.2920592 -1.2909461 -1.2909420 -0.1731554 -0.1456002 0.0954655 0.0964579 0.2116572 0.2327682 0.2609613 0.2648187 0.2786163 0.2810590 0.2919084 0.3192181 0.3478510 0.3687998 0.3927487 0.4022696 0.4450797 0.4467337 0.6110806 0.6430919 0.6474181 0.7163615 1.0261375 1.1182821 1.1627578 1.2116179 1.2138419 1.2816722 1.3151308 1.3177789 1.3544741 1.3631620 1.4091754 1.5061168 1.5589903 1.5613082 1.5900076 1.6081819 1.7076286 1.7390858 1.7616176 1.7711464 1.7937435 1.7980939 1.8315562 1.9040198 1.9986981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2236.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 573.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.208 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.13333 683 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003798 -3.4997863 -3.4936822 -3.4931079 -3.4914554 -3.4913282 -2.6570881 -2.6570701 -2.6568308 -2.6568063 -2.6542829 -2.6542549 -1.2931054 -1.2930335 -1.2926522 -1.2925941 -1.2925616 -1.2925448 -1.2920793 -1.2920705 -1.2909445 -1.2909395 -0.1721716 -0.1461540 0.0958148 0.0986810 0.2018888 0.2385778 0.2568552 0.2600240 0.2770501 0.2836475 0.2923814 0.3205570 0.3474921 0.3687980 0.3875703 0.4004113 0.4518239 0.4536106 0.6146136 0.6475790 0.6539955 0.7356894 0.9753144 1.0676305 1.1574789 1.2135368 1.2406983 1.2474680 1.3348921 1.3434403 1.3556319 1.3583751 1.4496124 1.5512647 1.5529100 1.5605312 1.5893278 1.6171375 1.7088076 1.7296275 1.7584214 1.7760761 1.8131766 1.8138733 1.8281200 1.9006228 1.9849563 1.9945215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2013.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 578.942 Mflops Seclr4(Backtransform (CPU)) : 0.020 329.422 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.20000 684 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003796 -3.4997862 -3.4936821 -3.4931076 -3.4914557 -3.4913278 -2.6570874 -2.6570695 -2.6568315 -2.6568069 -2.6542824 -2.6542553 -1.2931029 -1.2930273 -1.2926374 -1.2925769 -1.2925547 -1.2925366 -1.2921084 -1.2920540 -1.2909666 -1.2909114 -0.1706154 -0.1470746 0.0963535 0.1021968 0.1915574 0.2434778 0.2467672 0.2588183 0.2748825 0.2856516 0.2936821 0.3208060 0.3469748 0.3688029 0.3823016 0.3980333 0.4591626 0.4640019 0.6158824 0.6592935 0.6716750 0.7592292 0.9264436 1.0171195 1.1010199 1.1897633 1.2527343 1.2860156 1.3437049 1.3460689 1.3583802 1.3945649 1.4917940 1.5404673 1.5715427 1.5792396 1.6165222 1.6285395 1.7118848 1.7260995 1.7535199 1.7803694 1.8185650 1.8364821 1.8375859 1.9002051 1.9554236 1.9897592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1863.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 573.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 672.419 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.26667 685 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003799 -3.4997868 -3.4936820 -3.4931073 -3.4914549 -3.4913281 -2.6570866 -2.6570690 -2.6568323 -2.6568077 -2.6542822 -2.6542556 -1.2930967 -1.2930459 -1.2926299 -1.2925675 -1.2925652 -1.2925251 -1.2921317 -1.2920738 -1.2909660 -1.2909350 -0.1686177 -0.1483401 0.0970084 0.1066730 0.1819329 0.2357966 0.2473503 0.2576198 0.2726808 0.2870282 0.2956328 0.3193589 0.3463936 0.3688128 0.3781198 0.3956043 0.4654129 0.4758979 0.6190775 0.6807163 0.6951181 0.7791528 0.8869768 0.9686521 1.0469409 1.1398522 1.2630654 1.3323138 1.3485488 1.3518247 1.3624702 1.4480970 1.5071825 1.5288139 1.5856544 1.6145348 1.6193889 1.6836909 1.7170857 1.7323289 1.7455945 1.7808772 1.8066378 1.8593766 1.8613287 1.9079514 1.9184329 1.9819769 1.9856179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 568.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 343.065 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.33333 686 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003798 -3.4997862 -3.4936831 -3.4931074 -3.4914545 -3.4913288 -2.6570860 -2.6570686 -2.6568330 -2.6568084 -2.6542820 -2.6542557 -1.2930966 -1.2930641 -1.2926150 -1.2925746 -1.2925514 -1.2925006 -1.2921510 -1.2921010 -1.2909722 -1.2909438 -0.1663787 -0.1498760 0.0976831 0.1115371 0.1739110 0.2252904 0.2502794 0.2566090 0.2708211 0.2879085 0.2979704 0.3166244 0.3458720 0.3688074 0.3752161 0.3934365 0.4700282 0.4865801 0.6290527 0.7079622 0.7224682 0.7776585 0.8724611 0.9251202 0.9971174 1.0903045 1.2719659 1.3251322 1.3518234 1.3669978 1.4098329 1.5025066 1.5054371 1.5184069 1.5951655 1.6130949 1.6762415 1.7243445 1.7244464 1.7302439 1.7632270 1.7769377 1.7881788 1.8785553 1.8833033 1.8838847 1.9257340 1.9436834 1.9837610 1.9913576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.443 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.40000 687 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003799 -3.4997876 -3.4936832 -3.4931075 -3.4914560 -3.4913287 -2.6570854 -2.6570685 -2.6568337 -2.6568091 -2.6542819 -2.6542561 -1.2931130 -1.2930749 -1.2926140 -1.2925746 -1.2925474 -1.2924943 -1.2921963 -1.2921359 -1.2909735 -1.2909587 -0.1642239 -0.1514811 0.0982489 0.1158892 0.1681644 0.2168007 0.2522712 0.2558679 0.2694974 0.2884420 0.3004523 0.3134137 0.3454826 0.3687966 0.3734408 0.3917960 0.4729944 0.4939469 0.6472667 0.7369067 0.7501671 0.7519838 0.8651743 0.9093928 0.9547479 1.0439842 1.2806632 1.3151649 1.3541004 1.3709059 1.4651933 1.5005182 1.5108913 1.5510978 1.5982086 1.6189435 1.6953557 1.7277115 1.7414176 1.7420222 1.7682267 1.7743650 1.8067104 1.8595546 1.8985352 1.8994087 1.9222672 1.9447463 1.9750591 1.9866030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 582.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 697.443 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.46667 688 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991686 -5.0991653 -3.5003796 -3.4997879 -3.4936830 -3.4931066 -3.4914571 -3.4913283 -2.6570851 -2.6570683 -2.6568339 -2.6568092 -2.6542822 -2.6542567 -1.2930842 -1.2930716 -1.2926156 -1.2925703 -1.2925529 -1.2924900 -1.2921913 -1.2921678 -1.2909970 -1.2909816 -0.1627425 -0.1526606 0.0985777 0.1185504 0.1651655 0.2119598 0.2533127 0.2554579 0.2688196 0.2886900 0.3025168 0.3108370 0.3452808 0.3687908 0.3726147 0.3909085 0.4744381 0.4974926 0.6702960 0.7181411 0.7681429 0.7703050 0.8362118 0.9273792 0.9311894 1.0070874 1.2883431 1.3066059 1.3553189 1.3731972 1.4970886 1.5036024 1.5070543 1.5875858 1.5898040 1.6378697 1.6693689 1.7173701 1.7386837 1.7529435 1.7739031 1.8047202 1.8142934 1.8568203 1.9064076 1.9164541 1.9320623 1.9523112 1.9649564 1.9711829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 568.218 Mflops Seclr4(Backtransform (CPU)) : 0.010 676.858 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.44000 0.00000 689 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991678 -5.0991658 -3.5003770 -3.5000165 -3.4934638 -3.4931142 -3.4914304 -3.4913510 -2.6570927 -2.6570816 -2.6568243 -2.6568087 -2.6542773 -2.6542597 -1.2931259 -1.2930576 -1.2926914 -1.2926361 -1.2925443 -1.2925378 -1.2920897 -1.2920586 -1.2909346 -1.2909201 -0.1631968 -0.1455016 0.0905220 0.0907191 0.2222380 0.2333099 0.2604448 0.2710342 0.2738065 0.2774134 0.2998069 0.3184914 0.3499192 0.3690048 0.3877943 0.3904943 0.4416178 0.4427101 0.6059854 0.6298984 0.6440418 0.6853510 1.0841472 1.1378571 1.1616522 1.1730511 1.2569913 1.2877457 1.3120361 1.3162804 1.3564193 1.3832126 1.4303585 1.4876354 1.5605467 1.5819868 1.6001762 1.6379939 1.6900824 1.7126933 1.7588623 1.7603719 1.8148063 1.8157451 1.8476226 1.8902169 1.9582776 1.9920439 1.9958129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2258.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 568.218 Mflops Seclr4(Backtransform (CPU)) : 0.010 667.586 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.44000 0.06667 690 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991678 -5.0991658 -3.5003777 -3.5000164 -3.4934634 -3.4931142 -3.4914299 -3.4913530 -2.6570924 -2.6570815 -2.6568243 -2.6568090 -2.6542772 -2.6542600 -1.2931149 -1.2930680 -1.2926774 -1.2926326 -1.2925442 -1.2925367 -1.2920744 -1.2920587 -1.2909348 -1.2909260 -0.1629509 -0.1455861 0.0909953 0.0912372 0.2189423 0.2350005 0.2594393 0.2658993 0.2766009 0.2778890 0.2994592 0.3187615 0.3497705 0.3689449 0.3859291 0.3900975 0.4443800 0.4451350 0.6074378 0.6292180 0.6477192 0.6928712 1.0484497 1.1104593 1.1792626 1.2081470 1.2262127 1.2743974 1.3106723 1.3397263 1.3646591 1.3930046 1.4381437 1.5013593 1.5598155 1.5799379 1.6006076 1.6401005 1.6885878 1.7124921 1.7471561 1.7753036 1.8123013 1.8157728 1.8510661 1.8919766 1.9538898 1.9861150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2225.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 581.817 Mflops Seclr4(Backtransform (CPU)) : 0.010 661.025 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.13333 691 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991678 -5.0991658 -3.5003770 -3.5000165 -3.4934634 -3.4931140 -3.4914299 -3.4913529 -2.6570919 -2.6570811 -2.6568247 -2.6568093 -2.6542770 -2.6542601 -1.2931124 -1.2930596 -1.2926627 -1.2926178 -1.2925388 -1.2925362 -1.2920736 -1.2920536 -1.2909284 -1.2909167 -0.1622319 -0.1458453 0.0918409 0.0932926 0.2117262 0.2375439 0.2556001 0.2595174 0.2766321 0.2804503 0.2989094 0.3188342 0.3492975 0.3687868 0.3821943 0.3883899 0.4510558 0.4519476 0.6103243 0.6315670 0.6596926 0.7112523 0.9962206 1.0580043 1.1600488 1.2104648 1.2474806 1.2627792 1.3336107 1.3480583 1.3871643 1.4040240 1.4659296 1.5397320 1.5597722 1.5749250 1.6026660 1.6440213 1.6860065 1.7110822 1.7395508 1.7911376 1.8055841 1.8154424 1.8629607 1.8960777 1.9458320 1.9711793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2033.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 584.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 663.208 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.20000 692 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991677 -5.0991657 -3.5003769 -3.5000168 -3.4934633 -3.4931143 -3.4914298 -3.4913527 -2.6570912 -2.6570805 -2.6568255 -2.6568100 -2.6542768 -2.6542602 -1.2931145 -1.2930735 -1.2926360 -1.2926076 -1.2925501 -1.2925310 -1.2920980 -1.2920485 -1.2909390 -1.2909164 -0.1611052 -0.1462922 0.0931533 0.0965353 0.2029221 0.2379906 0.2483860 0.2564683 0.2758655 0.2823760 0.2987714 0.3177727 0.3484889 0.3685590 0.3785214 0.3856793 0.4586904 0.4617270 0.6137663 0.6431463 0.6789203 0.7349044 0.9455300 1.0064045 1.1044659 1.1645607 1.2827602 1.3044143 1.3488954 1.3649884 1.4029754 1.4141778 1.5029390 1.5642395 1.5703792 1.5917772 1.6128175 1.6454384 1.6853451 1.7077393 1.7373972 1.7909005 1.8031907 1.8225834 1.8814970 1.8995693 1.9384508 1.9518953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2236.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 709.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 224.140 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.26667 693 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991677 -5.0991658 -3.5003769 -3.5000165 -3.4934631 -3.4931144 -3.4914295 -3.4913525 -2.6570905 -2.6570798 -2.6568263 -2.6568109 -2.6542767 -2.6542604 -1.2931046 -1.2930726 -1.2926104 -1.2925817 -1.2925483 -1.2925204 -1.2921197 -1.2920836 -1.2909376 -1.2909277 -0.1596772 -0.1469351 0.0947896 0.1006350 0.1939158 0.2313847 0.2463828 0.2545499 0.2748192 0.2836020 0.2991729 0.3155179 0.3474799 0.3682820 0.3756508 0.3826154 0.4654150 0.4720570 0.6217189 0.6630189 0.7034440 0.7589412 0.9007278 0.9572343 1.0508500 1.1128838 1.2958123 1.3471106 1.3639720 1.3853769 1.4074640 1.4502143 1.5180147 1.5559696 1.6039697 1.6145391 1.6431362 1.6654309 1.6854518 1.7042062 1.7394459 1.7759319 1.8026392 1.8389948 1.8893347 1.9048650 1.9305404 1.9419534 1.9811431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2214.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 567.808 Mflops Seclr4(Backtransform (CPU)) : 0.010 677.146 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.44000 0.33333 694 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991677 -5.0991657 -3.5003767 -3.5000172 -3.4934632 -3.4931144 -3.4914293 -3.4913523 -2.6570896 -2.6570791 -2.6568270 -2.6568116 -2.6542765 -2.6542605 -1.2930968 -1.2930713 -1.2925833 -1.2925600 -1.2925345 -1.2924992 -1.2921502 -1.2921029 -1.2909370 -1.2909249 -0.1581027 -0.1477552 0.0965164 0.1050413 0.1859177 0.2217482 0.2475047 0.2532373 0.2737537 0.2843443 0.3000103 0.3125821 0.3465074 0.3679799 0.3736812 0.3797950 0.4704613 0.4806079 0.6370604 0.6888631 0.7307631 0.7727715 0.8709756 0.9126673 1.0011807 1.0628692 1.3049466 1.3444162 1.3918878 1.4010656 1.4315179 1.5012664 1.5195016 1.5479933 1.6127885 1.6324417 1.6734780 1.6857104 1.7030680 1.7271626 1.7417372 1.7586560 1.8004145 1.8566675 1.8658777 1.9135442 1.9247051 1.9470236 1.9552409 1.9845581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.192 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.44000 0.40000 695 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991678 -5.0991658 -3.5003769 -3.5000176 -3.4934630 -3.4931146 -3.4914307 -3.4913531 -2.6570891 -2.6570787 -2.6568276 -2.6568123 -2.6542767 -2.6542611 -1.2930988 -1.2930702 -1.2925867 -1.2925612 -1.2925362 -1.2924957 -1.2921595 -1.2921437 -1.2909591 -1.2909504 -0.1566132 -0.1486525 0.0980046 0.1089255 0.1799483 0.2136053 0.2487046 0.2524339 0.2728928 0.2847442 0.3011558 0.3096236 0.3457725 0.3676665 0.3724933 0.3776955 0.4737125 0.4862045 0.6598189 0.7184266 0.7540218 0.7619754 0.8597343 0.8877036 0.9584704 1.0169109 1.3128919 1.3395701 1.3942376 1.4057866 1.4807667 1.5207658 1.5350300 1.5629154 1.6157961 1.6291917 1.6713242 1.6954127 1.7243217 1.7350651 1.7583965 1.7812425 1.8038053 1.8419467 1.8723083 1.9030807 1.9303802 1.9316429 1.9628575 1.9779594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1938.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 585.178 Mflops Seclr4(Backtransform (CPU)) : 0.020 349.858 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.44000 0.46667 696 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991678 -5.0991658 -3.5003768 -3.5000182 -3.4934637 -3.4931146 -3.4914319 -3.4913531 -2.6570888 -2.6570787 -2.6568279 -2.6568128 -2.6542770 -2.6542616 -1.2931060 -1.2930785 -1.2925895 -1.2925643 -1.2925423 -1.2925011 -1.2921923 -1.2921724 -1.2909921 -1.2909707 -0.1556037 -0.1493371 0.0988825 0.1112636 0.1767632 0.2089442 0.2493981 0.2520545 0.2724163 0.2849156 0.3022974 0.3074356 0.3453846 0.3674530 0.3719313 0.3766014 0.4752885 0.4888472 0.6863860 0.7300717 0.7488751 0.7672436 0.8404384 0.9026283 0.9304189 0.9814223 1.3192293 1.3344927 1.3951102 1.4073508 1.5060164 1.5219999 1.5496178 1.6031532 1.6086328 1.6385238 1.6573118 1.6743034 1.7161055 1.7335131 1.7967456 1.8009171 1.8084298 1.8421719 1.8886783 1.8974732 1.9300447 1.9357578 1.9560700 1.9678600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 678.593 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.00000 697 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003147 -3.5001939 -3.4932949 -3.4931775 -3.4914047 -3.4913787 -2.6570927 -2.6570892 -2.6568186 -2.6568135 -2.6542715 -2.6542658 -1.2931302 -1.2930936 -1.2926681 -1.2926639 -1.2925402 -1.2925330 -1.2920771 -1.2920710 -1.2909434 -1.2909351 -0.1546416 -0.1485831 0.0877281 0.0878942 0.2279397 0.2325093 0.2628288 0.2678459 0.2734445 0.2755213 0.3082730 0.3151123 0.3569007 0.3657729 0.3820250 0.3826319 0.4415784 0.4419116 0.6088467 0.6170917 0.6523783 0.6665214 1.1096458 1.1329661 1.1587094 1.1675217 1.2742865 1.2922620 1.2977645 1.3015106 1.3757858 1.3894336 1.4801611 1.5036044 1.5493648 1.5602758 1.6095507 1.6415915 1.6958277 1.7061696 1.7392042 1.7505267 1.8268046 1.8507369 1.8768130 1.8938225 1.9319041 1.9357784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 877.510 Mflops Seclr4(Backtransform (CPU)) : 0.030 225.461 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.06667 698 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003148 -3.5001937 -3.4932947 -3.4931775 -3.4914043 -3.4913784 -2.6570926 -2.6570890 -2.6568187 -2.6568136 -2.6542715 -2.6542657 -1.2931317 -1.2930879 -1.2926777 -1.2926474 -1.2925365 -1.2925333 -1.2920754 -1.2920686 -1.2909436 -1.2909311 -0.1544999 -0.1485553 0.0882976 0.0883539 0.2263896 0.2324833 0.2608485 0.2641187 0.2754750 0.2762507 0.3077718 0.3148169 0.3567221 0.3655218 0.3810364 0.3822468 0.4442040 0.4444308 0.6093190 0.6167091 0.6578067 0.6731539 1.0712347 1.0929996 1.1936577 1.2039591 1.2391821 1.2567428 1.3148347 1.3268577 1.3921280 1.4051036 1.4842673 1.5092622 1.5491534 1.5606520 1.6090059 1.6419347 1.6965437 1.7064703 1.7351663 1.7529300 1.8277002 1.8532712 1.8637354 1.9030000 1.9190079 1.9534742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 596.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.989 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.48000 0.13333 699 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003153 -3.5001938 -3.4932945 -3.4931774 -3.4914043 -3.4913785 -2.6570922 -2.6570886 -2.6568192 -2.6568141 -2.6542713 -2.6542656 -1.2931311 -1.2931001 -1.2926624 -1.2926433 -1.2925374 -1.2925352 -1.2920771 -1.2920644 -1.2909318 -1.2909186 -0.1540913 -0.1484829 0.0896210 0.0900310 0.2221196 0.2314460 0.2562522 0.2582748 0.2769139 0.2781051 0.3066414 0.3138473 0.3560935 0.3648252 0.3789965 0.3806838 0.4509155 0.4511870 0.6116992 0.6189193 0.6726149 0.6900584 1.0180807 1.0396347 1.1734288 1.1920419 1.2606048 1.2688423 1.3306975 1.3375299 1.4236714 1.4306423 1.5003425 1.5322127 1.5508436 1.5617512 1.6082753 1.6421732 1.6980475 1.7068881 1.7286617 1.7549042 1.8299119 1.8470165 1.8604948 1.8961263 1.9263328 1.9665170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.20000 700 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003146 -3.5001937 -3.4932942 -3.4931768 -3.4914041 -3.4913783 -2.6570914 -2.6570878 -2.6568198 -2.6568145 -2.6542713 -2.6542657 -1.2931058 -1.2930873 -1.2926242 -1.2926134 -1.2925317 -1.2925291 -1.2920880 -1.2920774 -1.2909343 -1.2909265 -0.1534650 -0.1483979 0.0916431 0.0927124 0.2155352 0.2277336 0.2512515 0.2540701 0.2774260 0.2795256 0.3054275 0.3122320 0.3549207 0.3637482 0.3767297 0.3783443 0.4591525 0.4601917 0.6179387 0.6280112 0.6940559 0.7129750 0.9663425 0.9875529 1.1194673 1.1404514 1.3039720 1.3137119 1.3468801 1.3559564 1.4415918 1.4457592 1.5230337 1.5612546 1.5702167 1.5756428 1.6113293 1.6413436 1.6990051 1.7056801 1.7243275 1.7522346 1.8314371 1.8388828 1.8662248 1.8870094 1.9366210 1.9643702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2033.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 573.458 Mflops Seclr4(Backtransform (CPU)) : 0.020 340.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.48000 0.26667 701 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003146 -3.5001942 -3.4932940 -3.4931771 -3.4914038 -3.4913779 -2.6570906 -2.6570871 -2.6568206 -2.6568156 -2.6542711 -2.6542657 -1.2931045 -1.2930901 -1.2925959 -1.2925918 -1.2925357 -1.2925247 -1.2921148 -1.2920833 -1.2909329 -1.2909155 -0.1526986 -0.1483432 0.0941715 0.0960788 0.2075614 0.2207742 0.2485581 0.2515356 0.2774136 0.2802848 0.3044060 0.3102099 0.3533291 0.3623053 0.3747621 0.3759913 0.4667298 0.4690007 0.6304994 0.6446112 0.7195707 0.7384723 0.9187615 0.9386179 1.0664089 1.0879391 1.3193628 1.3368199 1.3829260 1.3953637 1.4478998 1.4607223 1.5309930 1.5621592 1.5988685 1.6161914 1.6433268 1.6469601 1.6989046 1.7006295 1.7236711 1.7431487 1.8307848 1.8410240 1.8646263 1.8824657 1.9428242 1.9563831 1.9851582 1.9964149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 68 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2225.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 581.817 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.693 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.48000 0.33333 702 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003146 -3.5001943 -3.4932940 -3.4931771 -3.4914035 -3.4913779 -2.6570898 -2.6570864 -2.6568214 -2.6568164 -2.6542712 -2.6542658 -1.2930933 -1.2930835 -1.2925692 -1.2925635 -1.2925279 -1.2925075 -1.2921279 -1.2921141 -1.2909331 -1.2909268 -0.1518925 -0.1483597 0.0968500 0.0996627 0.1997086 0.2125643 0.2478262 0.2501852 0.2770882 0.2805938 0.3036874 0.3081045 0.3516776 0.3606519 0.3733390 0.3741860 0.4725046 0.4759103 0.6502937 0.6678767 0.7456175 0.7607342 0.8801122 0.8956132 1.0165758 1.0379165 1.3270613 1.3410984 1.4178644 1.4208163 1.4666249 1.4926188 1.5358770 1.5611058 1.6050080 1.6263597 1.6826309 1.6884907 1.7041024 1.7086027 1.7250536 1.7293199 1.8315560 1.8457346 1.8541304 1.8757433 1.9408299 1.9496457 1.9603487 1.9781363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2043.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.020 341.939 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.40000 703 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003147 -3.5001944 -3.4932936 -3.4931772 -3.4914040 -3.4913785 -2.6570893 -2.6570858 -2.6568220 -2.6568171 -2.6542713 -2.6542661 -1.2930873 -1.2930777 -1.2925649 -1.2925582 -1.2925162 -1.2924948 -1.2921492 -1.2921465 -1.2909513 -1.2909363 -0.1511723 -0.1484599 0.0991705 0.1027836 0.1934711 0.2055631 0.2478775 0.2495653 0.2766770 0.2806445 0.3033384 0.3062567 0.3503571 0.3591701 0.3724543 0.3730800 0.4762092 0.4803466 0.6763573 0.6961832 0.7622928 0.7660526 0.8598134 0.8698310 0.9725885 0.9927616 1.3325835 1.3423775 1.4237061 1.4286316 1.5072715 1.5342160 1.5448184 1.5647883 1.6104055 1.6216616 1.6705907 1.6948171 1.7028950 1.7202057 1.7581941 1.7693968 1.8310290 1.8381438 1.8506357 1.8678171 1.9316456 1.9440804 1.9543504 1.9697141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 579.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 347.586 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.48000 0.46667 704 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991670 -5.0991663 -3.5003149 -3.5001946 -3.4932937 -3.4931773 -3.4914054 -3.4913794 -2.6570891 -2.6570855 -2.6568224 -2.6568175 -2.6542717 -2.6542665 -1.2930862 -1.2930780 -1.2925715 -1.2925607 -1.2925121 -1.2925029 -1.2921803 -1.2921741 -1.2909733 -1.2909696 -0.1507106 -0.1485815 0.1005457 0.1046418 0.1900195 0.2015514 0.2480443 0.2493411 0.2763984 0.2806101 0.3033487 0.3050384 0.3496373 0.3583006 0.3720289 0.3725752 0.4779854 0.4824484 0.7052506 0.7259817 0.7444706 0.7573895 0.8556229 0.8771487 0.9417583 0.9592996 1.3362609 1.3421226 1.4244812 1.4291553 1.5294749 1.5459443 1.5689817 1.5882556 1.6160858 1.6215030 1.6505842 1.6697730 1.6975561 1.7203156 1.7948555 1.7995382 1.8341213 1.8393437 1.8584062 1.8649685 1.9328949 1.9440827 1.9488187 1.9590763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.541 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.00000 705 MATRIX SIZE 610 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991671 -5.0991660 -3.5004250 -3.5002044 -3.4932860 -3.4930726 -3.4914148 -3.4913662 -2.6570978 -2.6570910 -2.6568199 -2.6568099 -2.6542738 -2.6542630 -1.2931276 -1.2930867 -1.2927033 -1.2926481 -1.2925167 -1.2925091 -1.2920838 -1.2920829 -1.2909235 -1.2909047 -0.1545650 -0.1433912 0.0861594 0.0864607 0.2241684 0.2330990 0.2635716 0.2722226 0.2732839 0.2760397 0.3063400 0.3220180 0.3492365 0.3696716 0.3787714 0.3809781 0.4407761 0.4412512 0.6016169 0.6208645 0.6342471 0.6645086 1.1079807 1.1476288 1.1730375 1.1771700 1.2429952 1.2958760 1.3064205 1.3230411 1.3733449 1.4054426 1.4601170 1.4954815 1.5765570 1.5969401 1.6008683 1.6511724 1.6973608 1.6990538 1.7872759 1.7913925 1.7947648 1.7976343 1.8386616 1.8808282 1.9477568 1.9487972 1.9618424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 587.746 Mflops Seclr4(Backtransform (CPU)) : 0.010 683.543 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.06667 706 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991672 -5.0991660 -3.5004240 -3.5002048 -3.4932860 -3.4930726 -3.4914146 -3.4913681 -2.6570976 -2.6570911 -2.6568200 -2.6568101 -2.6542738 -2.6542634 -1.2931294 -1.2930919 -1.2927036 -1.2926674 -1.2925266 -1.2925156 -1.2920898 -1.2920673 -1.2909279 -1.2909274 -0.1543908 -0.1434301 0.0869177 0.0869347 0.2225023 0.2338345 0.2616163 0.2660699 0.2764903 0.2772076 0.3055956 0.3218449 0.3488116 0.3696694 0.3778832 0.3797860 0.4434202 0.4437208 0.6036622 0.6218280 0.6376516 0.6710893 1.0694972 1.1147078 1.1942154 1.2064426 1.2249191 1.2585097 1.3401471 1.3546575 1.3783070 1.4060515 1.4649847 1.5038427 1.5761881 1.5971010 1.6011023 1.6522202 1.6955871 1.6958177 1.7794629 1.7869546 1.7939613 1.8090006 1.8448910 1.8808486 1.9364995 1.9429302 1.9778547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2053.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 579.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.793 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.13333 707 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991672 -5.0991660 -3.5004241 -3.5002048 -3.4932856 -3.4930726 -3.4914145 -3.4913680 -2.6570971 -2.6570906 -2.6568203 -2.6568106 -2.6542736 -2.6542634 -1.2931239 -1.2930907 -1.2926849 -1.2926452 -1.2925223 -1.2925157 -1.2920788 -1.2920669 -1.2909265 -1.2909146 -0.1538838 -0.1435518 0.0883205 0.0891365 0.2179994 0.2354028 0.2570380 0.2573402 0.2771064 0.2799685 0.3039983 0.3206963 0.3476996 0.3696704 0.3754311 0.3772272 0.4498388 0.4504186 0.6080607 0.6290377 0.6478102 0.6878693 1.0162249 1.0618049 1.1503359 1.1913797 1.2611958 1.2784925 1.3782992 1.3827828 1.3942410 1.4080159 1.4835864 1.5322458 1.5762792 1.5979711 1.6012961 1.6548409 1.6880024 1.6901143 1.7692504 1.7846437 1.7857459 1.8264980 1.8596076 1.8820298 1.9241899 1.9299923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1993.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 573.219 Mflops Seclr4(Backtransform (CPU)) : 0.030 221.195 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.20000 708 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991671 -5.0991659 -3.5004234 -3.5002047 -3.4932853 -3.4930724 -3.4914143 -3.4913674 -2.6570962 -2.6570898 -2.6568210 -2.6568112 -2.6542732 -2.6542632 -1.2931059 -1.2930848 -1.2926276 -1.2926174 -1.2925162 -1.2925011 -1.2920900 -1.2920532 -1.2909122 -1.2908965 -0.1530941 -0.1437714 0.0905003 0.0926405 0.2112173 0.2371955 0.2460857 0.2531051 0.2772663 0.2816513 0.3024027 0.3179850 0.3462736 0.3696764 0.3719667 0.3747552 0.4573351 0.4594032 0.6150707 0.6453359 0.6644350 0.7106134 0.9644041 1.0099117 1.0939018 1.1391400 1.3142608 1.3224048 1.4026624 1.4056303 1.4060826 1.4130361 1.5184759 1.5794791 1.5827113 1.6001576 1.6010199 1.6577514 1.6796687 1.6814514 1.7595536 1.7713844 1.7868113 1.8444054 1.8759819 1.8855334 1.9115417 1.9188088 1.9963564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2003.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 576.075 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.910 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.26667 709 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991671 -5.0991659 -3.5004236 -3.5002051 -3.4932854 -3.4930723 -3.4914140 -3.4913675 -2.6570955 -2.6570892 -2.6568219 -2.6568120 -2.6542734 -2.6542635 -1.2931013 -1.2930832 -1.2926014 -1.2926005 -1.2925196 -1.2925039 -1.2921200 -1.2920720 -1.2909202 -1.2909126 -0.1521043 -0.1441046 0.0932454 0.0970884 0.2030319 0.2343094 0.2389911 0.2500567 0.2769678 0.2826644 0.3011396 0.3140890 0.3449147 0.3681920 0.3696832 0.3729454 0.4640371 0.4682913 0.6278562 0.6684735 0.6866820 0.7358848 0.9167730 0.9601916 1.0400420 1.0863708 1.3384494 1.3812139 1.4043552 1.4118114 1.4212374 1.4480141 1.5444060 1.5961939 1.6021112 1.6151500 1.6388299 1.6605278 1.6727531 1.6746471 1.7469737 1.7557831 1.7914796 1.8611794 1.8819893 1.8891951 1.8949812 1.9247787 1.9691418 1.9975520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2160.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 576.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 222.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.33333 710 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991671 -5.0991659 -3.5004237 -3.5002052 -3.4932845 -3.4930724 -3.4914139 -3.4913669 -2.6570947 -2.6570882 -2.6568226 -2.6568128 -2.6542731 -2.6542635 -1.2930818 -1.2930679 -1.2925688 -1.2925466 -1.2925093 -1.2924966 -1.2921129 -1.2921057 -1.2909134 -1.2909030 -0.1510267 -0.1445508 0.0961814 0.1019030 0.1948844 0.2231569 0.2406370 0.2482443 0.2764003 0.2832755 0.3003241 0.3098709 0.3438475 0.3647776 0.3696785 0.3717937 0.4691475 0.4753288 0.6476717 0.6963133 0.7127726 0.7578441 0.8780198 0.9137982 0.9907122 1.0362540 1.3516715 1.3995261 1.4159546 1.4255791 1.4407720 1.5006816 1.5521102 1.5890555 1.6066512 1.6481703 1.6683722 1.6726740 1.6752040 1.7082204 1.7285254 1.7404511 1.7979207 1.8613187 1.8785256 1.8795431 1.9068443 1.9329956 1.9381771 1.9717160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 68 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2023.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 581.817 Mflops Seclr4(Backtransform (CPU)) : 0.020 339.693 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.40000 711 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991671 -5.0991660 -3.5004236 -3.5002055 -3.4932847 -3.4930725 -3.4914154 -3.4913681 -2.6570941 -2.6570878 -2.6568233 -2.6568135 -2.6542737 -2.6542642 -1.2930807 -1.2930594 -1.2925601 -1.2925573 -1.2925064 -1.2924970 -1.2921591 -1.2921554 -1.2909561 -1.2909423 -0.1500210 -0.1450616 0.0987529 0.1061854 0.1883143 0.2142478 0.2419350 0.2473112 0.2757986 0.2836088 0.3000349 0.3061808 0.3431394 0.3622381 0.3696690 0.3711113 0.4724833 0.4798779 0.6736862 0.7264554 0.7391158 0.7621825 0.8567127 0.8768884 0.9491858 0.9911004 1.3611396 1.3933368 1.4199182 1.4268714 1.4946299 1.5551428 1.5566200 1.5800067 1.6063706 1.6427193 1.6660493 1.6800218 1.7007346 1.7147694 1.7473656 1.7668713 1.8016511 1.8404086 1.8765520 1.8892477 1.9037730 1.9158006 1.9478859 1.9517397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 703.817 Mflops Seclr4(Backtransform (CPU)) : 0.040 172.096 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.46667 712 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991672 -5.0991660 -3.5004237 -3.5002056 -3.4932848 -3.4930726 -3.4914163 -3.4913693 -2.6570938 -2.6570875 -2.6568237 -2.6568139 -2.6542741 -2.6542647 -1.2930827 -1.2930602 -1.2925643 -1.2925549 -1.2925098 -1.2924991 -1.2921826 -1.2921754 -1.2909806 -1.2909712 -0.1493464 -0.1454644 0.1002914 0.1087869 0.1846281 0.2092145 0.2426645 0.2469334 0.2754173 0.2837569 0.3002383 0.3037846 0.3427919 0.3608936 0.3696627 0.3707953 0.4741085 0.4820452 0.7025363 0.7396408 0.7557678 0.7580044 0.8326931 0.8775819 0.9228113 0.9577073 1.3677856 1.3877132 1.4233939 1.4259868 1.5348857 1.5621803 1.5711508 1.5911872 1.6113302 1.6440074 1.6604125 1.6658263 1.6876897 1.7065389 1.7912019 1.7953322 1.8107626 1.8325759 1.8750377 1.8931938 1.9024494 1.9172240 1.9383072 1.9438871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2104.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 593.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.48000 0.00000 713 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991667 -5.0991663 -3.5004106 -3.5003373 -3.4931597 -3.4930882 -3.4913992 -3.4913834 -2.6570993 -2.6570972 -2.6568158 -2.6568126 -2.6542702 -2.6542668 -1.2931240 -1.2931134 -1.2927130 -1.2927102 -1.2925147 -1.2925141 -1.2920757 -1.2920691 -1.2909236 -1.2909235 -0.1479936 -0.1441633 0.0837049 0.0838562 0.2273060 0.2306477 0.2668650 0.2702792 0.2736695 0.2749363 0.3148526 0.3213568 0.3539735 0.3644189 0.3730218 0.3758858 0.4405033 0.4406345 0.6031855 0.6101157 0.6376097 0.6483114 1.1311634 1.1478829 1.1736684 1.1761444 1.2498737 1.2709983 1.3101188 1.3166192 1.4026539 1.4166032 1.5002368 1.5156457 1.5712310 1.5741140 1.6035379 1.6222869 1.7264337 1.7327603 1.7630299 1.7685699 1.7986982 1.8282940 1.8577624 1.8762369 1.9093644 1.9148931 1.9816046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2114.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 596.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 345.130 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.48000 0.06667 714 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991667 -5.0991663 -3.5004114 -3.5003370 -3.4931598 -3.4930882 -3.4913989 -3.4913838 -2.6570992 -2.6570970 -2.6568161 -2.6568128 -2.6542703 -2.6542668 -1.2931305 -1.2931076 -1.2927118 -1.2926911 -1.2925173 -1.2925097 -1.2920863 -1.2920829 -1.2909279 -1.2909223 -0.1478963 -0.1441397 0.0844212 0.0844745 0.2267310 0.2308043 0.2635775 0.2653409 0.2761750 0.2764214 0.3138938 0.3206043 0.3534054 0.3638167 0.3726110 0.3752399 0.4430536 0.4431410 0.6052843 0.6119932 0.6417272 0.6537181 1.0899494 1.1068412 1.2038492 1.2068385 1.2287095 1.2407139 1.3431721 1.3502947 1.4064670 1.4196892 1.5032221 1.5192127 1.5714435 1.5752167 1.6038001 1.6229477 1.7230473 1.7300228 1.7567762 1.7692425 1.8030044 1.8300371 1.8512820 1.8827831 1.8978728 1.9213545 1.9880452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 605.283 Mflops Seclr4(Backtransform (CPU)) : 0.010 669.780 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.13333 715 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991666 -5.0991663 -3.5004105 -3.5003376 -3.4931593 -3.4930884 -3.4913992 -3.4913832 -2.6570987 -2.6570964 -2.6568166 -2.6568132 -2.6542702 -2.6542666 -1.2931217 -1.2930977 -1.2926806 -1.2926524 -1.2925091 -1.2924986 -1.2920808 -1.2920711 -1.2909228 -1.2909093 -0.1476151 -0.1440767 0.0862797 0.0865234 0.2248374 0.2310121 0.2566778 0.2571294 0.2777551 0.2787329 0.3115554 0.3183428 0.3518291 0.3619778 0.3717650 0.3738574 0.4494544 0.4496523 0.6112850 0.6194776 0.6536896 0.6683434 1.0361309 1.0532043 1.1550529 1.1708203 1.2744497 1.2817878 1.3803746 1.3853674 1.4221864 1.4316509 1.5150800 1.5341917 1.5729223 1.5784812 1.6046312 1.6247850 1.7145251 1.7210233 1.7483861 1.7639812 1.8096893 1.8334072 1.8471873 1.8832866 1.8942864 1.9213184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) 68 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2003.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 332.895 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.48000 0.20000 716 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991666 -5.0991662 -3.5004104 -3.5003370 -3.4931594 -3.4930880 -3.4913985 -3.4913828 -2.6570978 -2.6570957 -2.6568172 -2.6568138 -2.6542698 -2.6542665 -1.2931130 -1.2930945 -1.2926373 -1.2926229 -1.2925037 -1.2924990 -1.2920766 -1.2920613 -1.2909105 -1.2908922 -0.1471861 -0.1439964 0.0891256 0.0898343 0.2209106 0.2303390 0.2474960 0.2502225 0.2786228 0.2800929 0.3086477 0.3148439 0.3496686 0.3591221 0.3710650 0.3725259 0.4571678 0.4578990 0.6221342 0.6339090 0.6724136 0.6894591 0.9837428 1.0008531 1.0992596 1.1162994 1.3308061 1.3336345 1.4012222 1.4017487 1.4444282 1.4478631 1.5411880 1.5691575 1.5802317 1.5844653 1.6062647 1.6274174 1.7028977 1.7082920 1.7394345 1.7520597 1.8110142 1.8375443 1.8524398 1.8765673 1.9019335 1.9174044 1.9931620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2203.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 625.103 Mflops Seclr4(Backtransform (CPU)) : 0.010 674.910 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.26667 717 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991666 -5.0991662 -3.5004103 -3.5003372 -3.4931596 -3.4930885 -3.4913983 -3.4913828 -2.6570970 -2.6570950 -2.6568181 -2.6568147 -2.6542699 -2.6542666 -1.2931046 -1.2930979 -1.2926010 -1.2925885 -1.2925041 -1.2925027 -1.2921126 -1.2920690 -1.2909180 -1.2908985 -0.1466648 -0.1439317 0.0927206 0.0940282 0.2144128 0.2260884 0.2410921 0.2456114 0.2789327 0.2808396 0.3056690 0.3106929 0.3475012 0.3559414 0.3706312 0.3715773 0.4642190 0.4656768 0.6392271 0.6546560 0.6962834 0.7145620 0.9345453 0.9510086 1.0456750 1.0630475 1.3669634 1.3834930 1.4152964 1.4281871 1.4529853 1.4621753 1.5621083 1.5891291 1.6050714 1.6163682 1.6247682 1.6322473 1.6902969 1.6952634 1.7280726 1.7356867 1.8097028 1.8374361 1.8633007 1.8748168 1.9078717 1.9147212 1.9714072 1.9857101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 68 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1983.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 570.372 Mflops Seclr4(Backtransform (CPU)) : 0.020 335.224 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.33333 718 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991666 -5.0991662 -3.5004103 -3.5003371 -3.4931595 -3.4930883 -3.4913982 -3.4913825 -2.6570963 -2.6570942 -2.6568188 -2.6568152 -2.6542700 -2.6542667 -1.2930941 -1.2930843 -1.2925621 -1.2925559 -1.2925010 -1.2924947 -1.2921184 -1.2921125 -1.2909187 -1.2909046 -0.1461213 -0.1439127 0.0965816 0.0985509 0.2065642 0.2177415 0.2395116 0.2433791 0.2788899 0.2812131 0.3029991 0.3066024 0.3457559 0.3531410 0.3703804 0.3709922 0.4696448 0.4717075 0.6625342 0.6806324 0.7228785 0.7401155 0.8909487 0.9050042 0.9962469 1.0132137 1.3831056 1.4018912 1.4468482 1.4493153 1.4644714 1.4913520 1.5707847 1.5961318 1.6081310 1.6301399 1.6717832 1.6790293 1.6810763 1.6933278 1.7139128 1.7192551 1.8067855 1.8335003 1.8694481 1.8772132 1.9074075 1.9154599 1.9444459 1.9613188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1863.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 573.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 681.631 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.48000 0.40000 719 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991666 -5.0991663 -3.5004106 -3.5003371 -3.4931596 -3.4930884 -3.4913988 -3.4913836 -2.6570958 -2.6570936 -2.6568196 -2.6568159 -2.6542704 -2.6542672 -1.2930864 -1.2930823 -1.2925579 -1.2925522 -1.2924985 -1.2924957 -1.2921594 -1.2921572 -1.2909483 -1.2909352 -0.1456403 -0.1439531 0.0999831 0.1025531 0.1996458 0.2098123 0.2396367 0.2425432 0.2786673 0.2813567 0.3010350 0.3032790 0.3445877 0.3511444 0.3702432 0.3706478 0.4731856 0.4756269 0.6907100 0.7100267 0.7471720 0.7574311 0.8587806 0.8670062 0.9540053 0.9693798 1.3915115 1.4053663 1.4502562 1.4527409 1.5095156 1.5362357 1.5791739 1.6000005 1.6106379 1.6306541 1.6665249 1.6724873 1.6909596 1.7006732 1.7446488 1.7528418 1.8007507 1.8287290 1.8618509 1.8825332 1.8978480 1.9162947 1.9321426 1.9441461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 571.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 344.192 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.48000 0.46667 720 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -5.0991667 -5.0991663 -3.5004104 -3.5003370 -3.4931597 -3.4930885 -3.4914005 -3.4913848 -2.6570954 -2.6570932 -2.6568200 -2.6568163 -2.6542710 -2.6542678 -1.2930814 -1.2930765 -1.2925549 -1.2925469 -1.2924969 -1.2924959 -1.2921775 -1.2921760 -1.2909751 -1.2909723 -0.1453340 -0.1440175 0.1020300 0.1049737 0.1956137 0.2051664 0.2399254 0.2423114 0.2784702 0.2813869 0.3000920 0.3013303 0.3440142 0.3501252 0.3701778 0.3704885 0.4749115 0.4775154 0.7204327 0.7382493 0.7513012 0.7572311 0.8387803 0.8552645 0.9263640 0.9387792 1.3961925 1.4057479 1.4504050 1.4523119 1.5445025 1.5665587 1.5902932 1.5982632 1.6182136 1.6301386 1.6542983 1.6638221 1.6739667 1.6933424 1.7908509 1.7943037 1.7990980 1.8246860 1.8577269 1.8806743 1.8964963 1.9151508 1.9266898 1.9327428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 864.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 232.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.48000 0.48000 0.00000 721 MATRIX SIZE 610 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991663 -3.5004473 -3.5004214 -3.4930793 -3.4930550 -3.4913937 -3.4913864 -2.6571023 -2.6571015 -2.6568137 -2.6568123 -2.6542689 -2.6542675 -1.2931292 -1.2930980 -1.2927193 -1.2927129 -1.2924965 -1.2924848 -1.2920916 -1.2920695 -1.2909135 -1.2908823 -0.1437356 -0.1424221 0.0813522 0.0814192 0.2278136 0.2290177 0.2690073 0.2701991 0.2741718 0.2745882 0.3230005 0.3264490 0.3520692 0.3574724 0.3701223 0.3716567 0.4400845 0.4401224 0.6027875 0.6058049 0.6316907 0.6360020 1.1486029 1.1546051 1.1825117 1.1842978 1.2371600 1.2475823 1.3115062 1.3140295 1.4375405 1.4448910 1.5255235 1.5305471 1.5751919 1.5758523 1.5813429 1.5887273 1.7512697 1.7669818 1.7722841 1.7941599 1.7943559 1.8205082 1.8265694 1.8665860 1.8814458 1.8968534 1.9853726 1.9903815 1.9906790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2073.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 573.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 690.644 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.48000 0.06667 722 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991663 -3.5004463 -3.5004221 -3.4930792 -3.4930550 -3.4913939 -3.4913885 -2.6571022 -2.6571013 -2.6568140 -2.6568124 -2.6542690 -2.6542678 -1.2931192 -1.2931029 -1.2927135 -1.2927132 -1.2924951 -1.2924864 -1.2920872 -1.2920720 -1.2909180 -1.2909053 -0.1436763 -0.1423885 0.0821097 0.0821396 0.2277858 0.2292230 0.2648465 0.2654341 0.2764039 0.2765151 0.3217066 0.3252297 0.3511130 0.3563767 0.3701224 0.3714502 0.4425891 0.4426072 0.6061509 0.6093902 0.6349574 0.6400432 1.1055188 1.1124292 1.2021816 1.2048847 1.2290287 1.2324761 1.3459241 1.3487885 1.4386238 1.4456318 1.5276501 1.5327712 1.5757151 1.5774479 1.5819602 1.5896855 1.7476159 1.7636589 1.7658376 1.7925589 1.7930904 1.8171911 1.8305527 1.8647255 1.8839379 1.8967304 1.9862354 1.9918314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2063.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 582.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 688.385 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.48000 0.13333 723 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991663 -3.5004464 -3.5004216 -3.4930794 -3.4930551 -3.4913938 -3.4913886 -2.6571017 -2.6571009 -2.6568144 -2.6568130 -2.6542690 -2.6542679 -1.2931194 -1.2930977 -1.2926969 -1.2926951 -1.2924961 -1.2924873 -1.2920874 -1.2920862 -1.2909188 -1.2909057 -0.1435060 -0.1422937 0.0842503 0.0843245 0.2276190 0.2297899 0.2565579 0.2565773 0.2782588 0.2786129 0.3183132 0.3217489 0.3488343 0.3536699 0.3701205 0.3710454 0.4488403 0.4489161 0.6156143 0.6204984 0.6447320 0.6518074 1.0515569 1.0586871 1.1465032 1.1532481 1.2847222 1.2876932 1.3969808 1.3980240 1.4426326 1.4483934 1.5361642 1.5422115 1.5783962 1.5814394 1.5839187 1.5924490 1.7380726 1.7513224 1.7543796 1.7810309 1.7902302 1.8118417 1.8400397 1.8633996 1.8906279 1.8971394 1.9866208 1.9933533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2400.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 576.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.20000 724 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991662 -3.5004464 -3.5004210 -3.4930791 -3.4930549 -3.4913931 -3.4913879 -2.6571009 -2.6571000 -2.6568150 -2.6568135 -2.6542686 -2.6542675 -1.2930994 -1.2930881 -1.2926523 -1.2926298 -1.2924861 -1.2924774 -1.2920648 -1.2920556 -1.2908838 -1.2908754 -0.1432493 -0.1421579 0.0875805 0.0878203 0.2267305 0.2306438 0.2454125 0.2469356 0.2793313 0.2798378 0.3137214 0.3166507 0.3463275 0.3504758 0.3701284 0.3707132 0.4563895 0.4566545 0.6308760 0.6386112 0.6608044 0.6702830 0.9989958 1.0062611 1.0902166 1.0974657 1.3430799 1.3443810 1.4308990 1.4325883 1.4529901 1.4566536 1.5576418 1.5676146 1.5850989 1.5873818 1.5880254 1.5969446 1.7250994 1.7331849 1.7409392 1.7609362 1.7863155 1.8052365 1.8516969 1.8675349 1.8990948 1.8997706 1.9802775 1.9879389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3493.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2095.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 570.298 Mflops Seclr4(Backtransform (CPU)) : 0.020 326.373 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.26667 725 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991662 -3.5004459 -3.5004212 -3.4930790 -3.4930548 -3.4913927 -3.4913874 -2.6570999 -2.6570991 -2.6568157 -2.6568142 -2.6542685 -2.6542674 -1.2930922 -1.2930690 -1.2925818 -1.2925814 -1.2924792 -1.2924665 -1.2920617 -1.2920612 -1.2908816 -1.2908689 -0.1429448 -0.1420113 0.0917982 0.0922537 0.2231540 0.2316846 0.2333285 0.2393052 0.2798910 0.2805391 0.3087219 0.3109082 0.3442562 0.3476422 0.3701372 0.3704959 0.4633170 0.4638133 0.6518735 0.6624084 0.6824180 0.6938937 0.9489728 0.9560746 1.0365340 1.0439243 1.3946896 1.4009975 1.4439224 1.4478959 1.4648116 1.4690117 1.5814359 1.5919108 1.5951760 1.6005654 1.6154897 1.6173400 1.7104517 1.7135908 1.7249745 1.7383598 1.7815831 1.7978186 1.8634977 1.8755120 1.9015910 1.9097220 1.9607085 1.9701025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 68 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2160.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 576.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 333.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.33333 726 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991663 -3.5004459 -3.5004216 -3.4930791 -3.4930549 -3.4913930 -3.4913877 -2.6570992 -2.6570986 -2.6568166 -2.6568152 -2.6542691 -2.6542681 -1.2930927 -1.2930603 -1.2925801 -1.2925601 -1.2924847 -1.2924709 -1.2921267 -1.2921261 -1.2909248 -1.2909118 -0.1426384 -0.1418860 0.0963462 0.0970404 0.2156682 0.2218961 0.2327666 0.2363862 0.2801376 0.2809381 0.3040623 0.3055208 0.3427920 0.3455310 0.3701307 0.3703534 0.4686767 0.4693604 0.6778755 0.6904566 0.7078373 0.7202139 0.9026765 0.9089002 0.9874892 0.9945954 1.4248206 1.4485098 1.4521573 1.4692540 1.4742391 1.4800241 1.5929285 1.5979915 1.6049319 1.6080632 1.6727262 1.6765805 1.6947344 1.6957175 1.7072179 1.7167139 1.7765780 1.7915086 1.8738469 1.8839202 1.8994764 1.9186916 1.9294413 1.9461906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1963.636 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 576.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 666.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.40000 727 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991663 -3.5004461 -3.5004213 -3.4930792 -3.4930550 -3.4913927 -3.4913885 -2.6570986 -2.6570979 -2.6568172 -2.6568158 -2.6542693 -2.6542682 -1.2930772 -1.2930588 -1.2925522 -1.2925296 -1.2924801 -1.2924716 -1.2921578 -1.2921573 -1.2909360 -1.2909152 -0.1423794 -0.1418061 0.1003748 0.1012864 0.2080102 0.2128006 0.2336940 0.2358967 0.2802050 0.2811536 0.3004876 0.3013481 0.3418907 0.3441837 0.3701284 0.3702691 0.4722045 0.4730110 0.7071953 0.7206392 0.7334728 0.7442568 0.8627550 0.8666048 0.9464070 0.9525335 1.4356103 1.4517035 1.4635240 1.4749856 1.5052184 1.5181790 1.6033168 1.6056895 1.6148067 1.6158813 1.6771657 1.6793761 1.6877289 1.6962119 1.7381960 1.7402686 1.7723352 1.7874901 1.8801891 1.8853700 1.8894849 1.8975457 1.9242764 1.9326503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 68 Time for los (hamilt) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 2247.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 576.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 702.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.46667 728 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -5.0991664 -5.0991663 -3.5004464 -3.5004214 -3.4930803 -3.4930551 -3.4913952 -3.4913900 -2.6570984 -2.6570976 -2.6568181 -2.6568163 -2.6542699 -2.6542688 -1.2930863 -1.2930701 -1.2925546 -1.2925525 -1.2924836 -1.2924820 -1.2921794 -1.2921789 -1.2909687 -1.2909641 -0.1422230 -0.1417772 0.1028113 0.1038592 0.2034254 0.2076815 0.2342379 0.2359396 0.2801817 0.2812367 0.2985800 0.2990417 0.3414625 0.3435326 0.3701161 0.3702266 0.4739320 0.4747848 0.7356760 0.7461469 0.7517325 0.7540831 0.8332166 0.8396607 0.9205283 0.9251119 1.4399787 1.4536001 1.4627003 1.4745020 1.5357507 1.5421098 1.6116456 1.6168033 1.6215316 1.6226865 1.6666611 1.6667770 1.6696218 1.6837572 1.7666294 1.7803508 1.7923425 1.7951838 1.8695473 1.8786884 1.8820433 1.8879168 1.9238069 1.9260841 1.9987465 1.9989416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 728 ===> TOTAL CPU TIME: 1.7 (INIT = 0.2 + K-POINTS = 1.5) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.3 + K-POINTS = 0.1) Maximum WALL clock time: 119.788612127304 Maximum CPU time: 1252.62000000000