K122 0 B TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.00000 0.13781 0.03821 0.13781 0.00000 0.03821 0.13781 0.13781 0.00000 -3.62828 3.62828 3.62828 3.62828 -3.62828 3.62828 13.08636 13.08636 -13.08636 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6575 E(BOTTOM)= -3.695 E(TOP)= -3.620 LOCAL ORBITAL :E2_0001: E( 2)= 0.1600 E(BOTTOM)= -0.080 E(TOP)= 0.400 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.459196E+00 0.188202E+00 0.128382E+00 0.331846E+00 0.227258E-01 3 3 3 1 0.558379E+00 0.557640E-01 -0.950701E-01 -0.325676E+00 0.148603E-01 2 2 2 2 0.158330E+00 -0.137242E+00 -0.642645E+00 -0.558159E+00 0.844934E+00 0 0 0 3 0.744606E+00 0.718720E+00 -0.615970E-01 -0.296551E+00 0.473733E-02 0 0 0 4 0.859159E+00 0.126145E+01 -0.413398E-01 -0.266175E+00 0.168881E-02 0 0 0 5 0.950630E+00 0.183675E+01 -0.312861E-01 -0.246151E+00 0.824459E-03 0 0 0 6 0.103082E+01 0.245364E+01 -0.250054E-01 -0.230771E+00 0.463010E-03 0 0 0 7 0.110369E+01 0.311256E+01 -0.206717E-01 -0.218235E+00 0.283396E-03 0 0 0 8 0.117121E+01 0.381230E+01 -0.175000E-01 -0.207673E+00 0.184277E-03 0 0 0 9 0.123454E+01 0.455125E+01 -0.150831E-01 -0.198578E+00 0.125433E-03 0 0 0 10 0.129444E+01 0.532782E+01 -0.131856E-01 -0.190620E+00 0.885271E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.425903E-01 0.748865E-01 0.631859E-01 -0.460281E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88020 3.14829 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81308 4.77551 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07569 0.00000 0.99236 LO COEFFICIENT: l,A,B,C 2 0.97530 0.24029 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 52 :E2_0002: E( 2)= -2.1800 E(BOTTOM)= -2.240 E(TOP)= -2.120 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.310 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.501649E+00 0.190385E+00 0.155408E+00 0.388771E+00 0.246238E-01 3 3 3 1 0.518883E+00 -0.252226E+00 -0.138654E+00 -0.365508E+00 0.192786E-01 2 2 2 2 0.657084E-01 -0.104539E+00 -0.118261E+01 -0.153805E+01 0.166788E+01 0 0 0 3 0.868666E+00 0.878458E+00 -0.623086E-01 -0.321588E+00 0.348295E-02 0 0 0 4 0.101612E+01 0.163324E+01 -0.403953E-01 -0.285977E+00 0.114401E-02 0 0 0 5 0.112997E+01 0.242245E+01 -0.301683E-01 -0.263445E+00 0.541225E-03 0 0 0 6 0.122842E+01 0.326410E+01 -0.239391E-01 -0.246441E+00 0.298729E-03 0 0 0 7 0.131723E+01 0.416042E+01 -0.197025E-01 -0.232726E+00 0.180867E-03 0 0 0 8 0.139914E+01 0.511053E+01 -0.166304E-01 -0.221251E+00 0.116749E-03 0 0 0 9 0.147573E+01 0.611267E+01 -0.143041E-01 -0.211417E+00 0.790589E-04 0 0 0 10 0.154801E+01 0.716495E+01 -0.124858E-01 -0.202842E+00 0.555881E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.303447E+00 0.606583E+00 0.979921E+00 0.312653E-01 0 3 0 2 -0.722256E+00 -0.383016E+00 0.180537E+00 0.125391E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89209 2.87960 0.00000 LO COEFFICIENT: l,A,B,C 0 1.42420 0.00000 -2.35443 LO COEFFICIENT: l,A,B,C 1 0.88736 3.32075 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99744 0.05542 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98005 0.00000 0.08916 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)= -1.8600 E(BOTTOM)= -2.070 E(TOP)= -1.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6450 E(BOTTOM)= -0.990 E(TOP)= -0.300 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.117828E+00 -0.146948E+00 -0.553310E+00 -0.667823E+00 0.571867E+00 2 2 2 1 -0.160522E+00 0.182027E+00 0.444106E+00 0.493193E+00 0.396000E+00 1 1 1 2 0.453024E+00 0.999844E-01 -0.199625E+00 -0.397254E+00 0.914137E-01 0 0 0 3 0.694146E+00 0.665275E+00 -0.633580E-01 -0.291223E+00 0.579084E-02 0 0 0 4 0.800937E+00 0.114840E+01 -0.424236E-01 -0.260590E+00 0.207076E-02 0 0 0 5 0.885988E+00 0.165882E+01 -0.320235E-01 -0.240538E+00 0.100472E-02 0 0 0 6 0.960359E+00 0.220505E+01 -0.255643E-01 -0.225290E+00 0.562204E-03 0 0 0 7 0.102787E+01 0.278792E+01 -0.211237E-01 -0.212940E+00 0.343456E-03 0 0 0 8 0.109039E+01 0.340657E+01 -0.178803E-01 -0.202576E+00 0.223122E-03 0 0 0 9 0.114902E+01 0.405972E+01 -0.154117E-01 -0.193674E+00 0.151814E-03 0 0 0 10 0.120449E+01 0.474603E+01 -0.134746E-01 -0.185897E+00 0.107137E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.524962E+00 -0.284206E+00 0.320113E+00 0.707620E+00 0 3 0 1 0.264003E+00 0.450811E+00 0.796366E+00 0.379779E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.98728 0.21024 0.00000 LO COEFFICIENT: l,A,B,C 0 0.91513 0.00000 0.20540 LO COEFFICIENT: l,A,B,C 1 0.97509 0.35245 0.00000 LO COEFFICIENT: l,A,B,C 1 0.65398 0.00000 0.39764 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 36 CPTIME ATPAR = 0.1 R-MT= 2.3800000 2.1100000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0819483 0.0571027 0.0949794 ONE/UNIT CELL VOLUME= 0.145117799E-02 LATTICE CONSTANTS ARE: 7.25655 7.25655 26.17272 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.02731 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.04992 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.04992 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01154 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.01154 3. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01154 4. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.01154 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.01154 6. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01154 7. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.01154 8. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01154 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00314 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00314 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.02048 2. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.02048 3. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.02048 4. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.02048 5. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.02048 6. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.02048 7. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.02048 8. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.02048 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00843 2. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00843 3. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00843 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00843 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.00375 2. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.00375 3. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.00375 4. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.00375 5. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.00375 6. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.00375 7. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.00375 8. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.00375 K= 0 0 -6 IND= 2 1. WAVE= 0 0 -6 TAUP= 1.00000 WARPING= 0.00584 2. WAVE= 0 0 6 TAUP= 1.00000 WARPING= 0.00584 K= 0 -1 -5 IND= 8 Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1132.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 374.643 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.549 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 713 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.6591053 -3.6591053 -3.6523994 -3.6523994 -3.6475365 -3.6460669 -2.1717996 -2.1716508 -2.1712618 -2.1712618 -2.1711929 -2.1711929 -2.1706146 -2.1705856 -2.1701233 -2.1700619 -1.8245610 -0.6186724 -0.6067990 -0.6067990 -0.4988635 -0.3875380 0.0090795 0.0485700 0.0794029 0.0794029 0.0886742 0.1758356 0.1758356 0.2123217 0.2411199 0.2427976 0.2870765 0.3292307 0.3292307 0.5039906 0.5528001 0.5528001 0.6217548 0.6798281 0.7148872 0.7716936 0.7868211 0.8964281 0.8964281 0.9775412 1.0196161 1.1131078 1.1131078 1.1416184 1.1763697 1.1763697 1.2378538 1.2595728 1.3664684 1.3664684 1.3706323 1.3808287 1.4315360 1.6623388 1.6949251 1.7329201 1.7442071 1.7442071 1.8019062 1.8019062 1.8134384 1.8493863 1.9451853 1.9451853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1697.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1149.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 413.218 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.231 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.04762 0.04762 0.00000 2 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6591243 -3.6589421 -3.6525640 -3.6523848 -3.6475168 -3.6460856 -2.1717633 -2.1716504 -2.1712829 -2.1712736 -2.1712068 -2.1712006 -2.1706380 -2.1706020 -2.1700631 -2.1700344 -1.8244973 -0.6183325 -0.6075728 -0.6071757 -0.4961996 -0.3873545 0.0116661 0.0503999 0.0757380 0.0806955 0.0915557 0.1727400 0.1749249 0.2118441 0.2413242 0.2413879 0.2766593 0.3233146 0.3333590 0.5030118 0.5321550 0.5374642 0.6465132 0.6966614 0.7257947 0.7846227 0.7901995 0.8915402 0.9018898 0.9793460 1.0129286 1.0790999 1.1005955 1.1151649 1.1791071 1.1844429 1.2553697 1.2587805 1.3699389 1.3732401 1.3829132 1.3913187 1.4697770 1.6205729 1.7106688 1.7191503 1.7455570 1.7610092 1.7829976 1.8130149 1.8287417 1.8478481 1.8989886 1.9443432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1460.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1168.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 389.336 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.897 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.09524 0.09524 0.00000 3 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6591777 -3.6584630 -3.6530439 -3.6523426 -3.6474676 -3.6461313 -2.1717134 -2.1716289 -2.1712816 -2.1712684 -2.1712239 -2.1712024 -2.1706549 -2.1705792 -2.1700617 -2.1700183 -1.8243121 -0.6173692 -0.6096535 -0.6082732 -0.4885075 -0.3867757 0.0188733 0.0558412 0.0683564 0.0845769 0.0972548 0.1625025 0.1723007 0.2105180 0.2371217 0.2418015 0.2556963 0.3075769 0.3388343 0.4997315 0.4997921 0.5049787 0.6894793 0.7328048 0.7568516 0.8001205 0.8206672 0.8788041 0.9151693 0.9848326 0.9859579 1.0190916 1.0518438 1.1211941 1.1494592 1.1864260 1.2634161 1.2713614 1.3924590 1.4122941 1.4177972 1.4317635 1.5181748 1.5747522 1.6784156 1.6947922 1.7496002 1.7585307 1.7646040 1.8286582 1.8452734 1.8510280 1.9319505 1.9423108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1466.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1172.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 180.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.601 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 3.0 K= 0.14286 0.14286 0.00000 4 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6592608 -3.6577120 -3.6538022 -3.6522785 -3.6473905 -3.6462008 -2.1717260 -2.1716107 -2.1712927 -2.1712780 -2.1712420 -2.1712007 -2.1706877 -2.1706425 -2.1700581 -2.1700274 -1.8240233 -0.6159261 -0.6124802 -0.6099887 -0.4765486 -0.3857245 0.0280960 0.0609992 0.0649063 0.0908693 0.1047138 0.1436817 0.1683206 0.2078329 0.2307535 0.2359983 0.2412808 0.2861953 0.3415293 0.4685519 0.4712727 0.4935418 0.7294280 0.7725158 0.8041792 0.8148505 0.8550932 0.8809331 0.9122403 0.9291284 0.9825695 1.0008127 1.0203977 1.1244017 1.1312969 1.1956059 1.2515922 1.2624410 1.4211180 1.4706295 1.4803763 1.4967970 1.5281201 1.5557089 1.6074488 1.6789444 1.6968902 1.7570814 1.7963106 1.8316891 1.8569128 1.9051016 1.9403503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1153.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 384.387 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.362 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.19048 0.19048 0.00000 5 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6593674 -3.6567597 -3.6547698 -3.6521964 -3.6472916 -3.6462903 -2.1717099 -2.1715834 -2.1713000 -2.1712707 -2.1712091 -2.1712024 -2.1707091 -2.1706683 -2.1700273 -2.1700179 -1.8236577 -0.6154613 -0.6142124 -0.6121644 -0.4613292 -0.3841215 0.0304791 0.0624638 0.0775469 0.0992455 0.1141133 0.1174731 0.1636321 0.2009854 0.2231881 0.2247333 0.2383661 0.2628181 0.3418670 0.4325313 0.4489059 0.4835090 0.7543629 0.8080040 0.8288745 0.8381394 0.8605134 0.8633561 0.8689901 0.9447751 1.0021062 1.0171333 1.0280635 1.1190034 1.1459893 1.2024742 1.2139529 1.2540943 1.4559133 1.4639342 1.5356424 1.5427944 1.5479795 1.5906765 1.6081431 1.6280820 1.6823805 1.7692290 1.7982069 1.8150277 1.8792321 1.9397936 1.9916483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1550.765 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1163.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 301.538 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.23810 0.23810 0.00000 6 MATRIX SIZE 688 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6594864 -3.6558621 -3.6556895 -3.6521028 -3.6471797 -3.6463931 -2.1716473 -2.1715421 -2.1713233 -2.1712868 -2.1711946 -2.1711751 -2.1707039 -2.1706553 -2.1700152 -2.1699726 -1.8232492 -0.6181557 -0.6146032 -0.6124558 -0.4440180 -0.3819473 0.0224754 0.0760699 0.0880160 0.0935968 0.1091879 0.1256909 0.1591544 0.1898743 0.2155859 0.2217219 0.2318868 0.2397872 0.3408622 0.3982866 0.4317651 0.4677784 0.7508185 0.8074512 0.8177694 0.8192038 0.8360231 0.8431585 0.9305429 1.0160086 1.0357590 1.0488172 1.0692573 1.1229489 1.1677752 1.1750156 1.2032774 1.2405443 1.3887402 1.4958704 1.5541345 1.5769632 1.5782077 1.6057482 1.6588417 1.6717041 1.7096258 1.7833169 1.7855226 1.7885905 1.8996998 1.9417774 1.9482350 1.9934592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1004.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 387.572 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.28571 0.28571 0.00000 7 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6596091 -3.6569834 -3.6546000 -3.6520092 -3.6470676 -3.6464985 -2.1716228 -2.1715269 -2.1713505 -2.1713464 -2.1711976 -2.1711833 -2.1707215 -2.1706628 -2.1700156 -2.1699640 -1.8228349 -0.6203124 -0.6170851 -0.6108546 -0.4259695 -0.3793049 0.0125225 0.0593936 0.0928740 0.1122212 0.1198545 0.1396099 0.1565430 0.1783346 0.2093662 0.2184706 0.2217556 0.2218324 0.3392601 0.3662920 0.4163653 0.4440346 0.7194306 0.7748357 0.7834164 0.8021257 0.8573876 0.8621706 0.9944947 1.0582785 1.0800342 1.0972504 1.1188259 1.1333053 1.1609055 1.2004199 1.2048774 1.2194039 1.3326839 1.5127544 1.5430523 1.5874783 1.6008536 1.6697683 1.7015492 1.7375996 1.7554277 1.7578932 1.7765584 1.8194943 1.8924783 1.9281553 1.9307604 1.9476841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1793.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 311.912 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.33333 0.00000 8 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6597254 -3.6580337 -3.6535858 -3.6519203 -3.6469624 -3.6465939 -2.1715098 -2.1715032 -2.1713506 -2.1713440 -2.1712023 -2.1711676 -2.1707291 -2.1706766 -2.1700069 -2.1698626 -1.8224512 -0.6218503 -0.6193903 -0.6095409 -0.4087289 -0.3764393 0.0043078 0.0343067 0.1087328 0.1294461 0.1299415 0.1553656 0.1605803 0.1680888 0.1996778 0.2062793 0.2093136 0.2228561 0.3367837 0.3375729 0.3981775 0.4115005 0.6894753 0.7557569 0.7657654 0.7878648 0.8745731 0.8795243 1.0082486 1.0889752 1.1159990 1.1220673 1.1480139 1.1704999 1.1938430 1.1965344 1.2214609 1.2684695 1.3100364 1.4766621 1.5909226 1.5963993 1.6381470 1.6740994 1.7126322 1.7195387 1.7678761 1.8342735 1.8368240 1.8400406 1.8522931 1.8601839 1.9083225 1.9596220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1840.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1104.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 342.505 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.38095 0.00000 9 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6598220 -3.6589177 -3.6527375 -3.6518483 -3.6468741 -3.6466777 -2.1715117 -2.1714713 -2.1714056 -2.1713766 -2.1712136 -2.1711868 -2.1707591 -2.1707349 -2.1699987 -2.1698874 -1.8221314 -0.6228209 -0.6213195 -0.6085773 -0.3939384 -0.3737267 -0.0010082 0.0143964 0.1225770 0.1373129 0.1377322 0.1598065 0.1695075 0.1798269 0.1839684 0.1982497 0.2080624 0.2240119 0.3100468 0.3360946 0.3721999 0.3756859 0.6735233 0.7466059 0.7629977 0.7768942 0.8850059 0.8889906 0.9762863 1.1121409 1.1376085 1.1400937 1.1447194 1.1719554 1.2143013 1.2628116 1.2841717 1.3201280 1.3522601 1.4556821 1.5798551 1.6357713 1.6414787 1.6710778 1.7213284 1.7272844 1.7408070 1.7821745 1.7830311 1.8858914 1.8920297 1.9071734 1.9213301 1.9635507 1.9943044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1762.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1220.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 486.153 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.446 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.42857 0.42857 0.00000 10 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6598903 -3.6595548 -3.6521241 -3.6517957 -3.6468099 -3.6467361 -2.1714802 -2.1714583 -2.1713894 -2.1713848 -2.1711841 -2.1711772 -2.1707269 -2.1707188 -2.1699792 -2.1698634 -1.8219023 -0.6233478 -0.6227040 -0.6079606 -0.3831165 -0.3715936 -0.0035474 0.0006593 0.1349074 0.1399388 0.1422306 0.1540169 0.1697700 0.1719503 0.1995838 0.2102410 0.2151573 0.2249497 0.2869611 0.3297125 0.3350265 0.3530154 0.6676583 0.7488017 0.7694832 0.7697045 0.8737364 0.9003090 0.9430841 1.1122469 1.1261588 1.1571447 1.1662253 1.1717225 1.2293800 1.3393995 1.3480548 1.3589113 1.4432497 1.4545073 1.5584504 1.6330879 1.6354517 1.6488869 1.6512523 1.6872728 1.7637842 1.7828466 1.7907167 1.8846409 1.8865661 1.9171082 1.9628070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1333.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1066.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 290.262 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.47619 0.47619 0.00000 11 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6599278 -3.6598875 -3.6518072 -3.6517682 -3.6467759 -3.6467681 -2.1714704 -2.1714600 -2.1714173 -2.1714078 -2.1711766 -2.1711543 -2.1707663 -2.1707568 -2.1699614 -2.1698814 -1.8217829 -0.6235700 -0.6234272 -0.6076644 -0.3774079 -0.3704173 -0.0063447 -0.0043172 0.1416397 0.1439876 0.1467097 0.1510171 0.1588035 0.1648552 0.2074567 0.2238067 0.2254671 0.2461724 0.2707706 0.2875370 0.3344655 0.3380095 0.6658106 0.7572664 0.7657391 0.7775653 0.8572798 0.9068227 0.9218022 1.1171706 1.1176634 1.1628800 1.1652580 1.1882272 1.2310660 1.3663436 1.3913821 1.4292268 1.4911886 1.5318613 1.5495157 1.5683931 1.5718129 1.6222969 1.6311535 1.6348453 1.7696545 1.7771417 1.8772810 1.8874413 1.9103649 1.9348434 1.9629524 1.9781691 1.9850483 1.9893656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.090 174.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 464.160 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.215 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.2 K= 0.04762 0.00000 0.04762 12 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590714 -3.6590694 -3.6524374 -3.6524352 -3.6475262 -3.6460779 -2.1717777 -2.1716460 -2.1713016 -2.1712938 -2.1712101 -2.1712053 -2.1706455 -2.1706205 -2.1701029 -2.1700402 -1.8245292 -0.6185247 -0.6074260 -0.6067531 -0.4974400 -0.3875387 0.0104615 0.0494544 0.0785251 0.0787696 0.0903966 0.1747825 0.1749222 0.2120616 0.2414245 0.2420707 0.2817722 0.3222996 0.3353765 0.5023584 0.5349402 0.5522914 0.6342880 0.6893997 0.7193479 0.7787966 0.7894211 0.8948770 0.8984277 0.9778435 1.0166809 1.0976492 1.1051297 1.1196897 1.1726927 1.1934876 1.2440343 1.2634252 1.3579255 1.3754840 1.3794819 1.3854946 1.4542961 1.6344758 1.7027036 1.7241659 1.7443890 1.7649666 1.7924395 1.7980597 1.8104372 1.8627198 1.9195775 1.9331706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1075.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 324.105 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.606 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 0.09524 0.04762 0.04762 13 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591055 -3.6587443 -3.6527623 -3.6524076 -3.6474919 -3.6461086 -2.1717387 -2.1716295 -2.1712848 -2.1712796 -2.1712145 -2.1711949 -2.1706518 -2.1706032 -2.1700694 -2.1700259 -1.8244045 -0.6178629 -0.6092222 -0.6071553 -0.4922237 -0.3871858 0.0154800 0.0530488 0.0725320 0.0812841 0.0951375 0.1683783 0.1730714 0.2110714 0.2391267 0.2418795 0.2657795 0.3078513 0.3440858 0.4978031 0.5041488 0.5349593 0.6652510 0.7191054 0.7372018 0.7961314 0.8065401 0.8863459 0.9081939 0.9801393 1.0026017 1.0480772 1.0738473 1.1075480 1.1589453 1.1900481 1.2558955 1.2823261 1.3682474 1.3975682 1.4027877 1.4089812 1.5046666 1.5872287 1.6984198 1.7201758 1.7364362 1.7549005 1.7811746 1.8130729 1.8376294 1.8648655 1.8920658 1.9308869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1030.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 293.839 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.931 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.0 K= 0.14286 0.09524 0.04762 14 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591736 -3.6581221 -3.6533887 -3.6523542 -3.6474275 -3.6461670 -2.1717393 -2.1716202 -2.1712880 -2.1712572 -2.1712342 -2.1711823 -2.1706392 -2.1706366 -2.1700538 -2.1700294 -1.8241672 -0.6166429 -0.6118803 -0.6083998 -0.4823420 -0.3864245 0.0242077 0.0601122 0.0646623 0.0864174 0.1017860 0.1538798 0.1697354 0.2091635 0.2337172 0.2419349 0.2446776 0.2904252 0.3477071 0.4682236 0.4957594 0.5037977 0.7071891 0.7561159 0.7732369 0.8099932 0.8508935 0.8746566 0.9193209 0.9596071 0.9899747 0.9944006 1.0329947 1.1156746 1.1319772 1.1918795 1.2596105 1.2783606 1.4007288 1.4439486 1.4460783 1.4648436 1.5359990 1.5579274 1.6386425 1.6798402 1.7294555 1.7612737 1.7893966 1.8229603 1.8417062 1.8790528 1.9313324 1.9863315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1090.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 334.689 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.109 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.19048 0.14286 0.04762 15 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592695 -3.6572602 -3.6542608 -3.6522802 -3.6473387 -3.6462483 -2.1717123 -2.1715906 -2.1713067 -2.1712580 -2.1712570 -2.1711849 -2.1707081 -2.1706600 -2.1700520 -2.1700188 -1.8238397 -0.6150762 -0.6148650 -0.6102627 -0.4686909 -0.3851719 0.0313756 0.0600428 0.0710967 0.0938468 0.1101985 0.1309309 0.1653473 0.2047645 0.2266068 0.2285145 0.2403184 0.2702254 0.3477068 0.4385574 0.4716249 0.4884441 0.7428975 0.7895284 0.8213758 0.8293130 0.8489523 0.8884408 0.9034472 0.9209762 0.9856211 1.0010998 1.0208212 1.1218974 1.1295192 1.1996178 1.2385971 1.2619643 1.4326280 1.4923179 1.5015762 1.5238050 1.5345199 1.5569682 1.6061982 1.6586919 1.6747914 1.7728273 1.7987484 1.8251881 1.8682359 1.9341430 1.9590366 1.9903783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 995.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 490.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.23810 0.19048 0.04762 16 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593835 -3.6562376 -3.6553024 -3.6521921 -3.6472328 -3.6463447 -2.1716606 -2.1715585 -2.1713167 -2.1712809 -2.1712097 -2.1711875 -2.1707241 -2.1706662 -2.1700231 -2.1699948 -1.8234525 -0.6177865 -0.6132940 -0.6125279 -0.4523555 -0.3833729 0.0274110 0.0687642 0.0849825 0.1028777 0.1032271 0.1205465 0.1606743 0.1952311 0.2188590 0.2216876 0.2356032 0.2491431 0.3458632 0.4098307 0.4462171 0.4757451 0.7575482 0.8099544 0.8303195 0.8335356 0.8380049 0.8531929 0.8897725 0.9876024 1.0121683 1.0239908 1.0474920 1.1284520 1.1463238 1.1994958 1.2055253 1.2485211 1.4261525 1.4673187 1.5375160 1.5734424 1.5842962 1.5971277 1.6226337 1.6325661 1.6877743 1.7855589 1.7903812 1.8166599 1.8882186 1.9366780 1.9633056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1889.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 894.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 294.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.202 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.7, HORB = 0.0, DIAG = 2.0 K= 0.28571 0.23810 0.04762 17 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595075 -3.6564215 -3.6551457 -3.6520989 -3.6471204 -3.6464504 -2.1716451 -2.1715377 -2.1713586 -2.1713238 -2.1712004 -2.1711951 -2.1707200 -2.1707063 -2.1700176 -2.1699960 -1.8230411 -0.6202143 -0.6149775 -0.6116096 -0.4345919 -0.3810621 0.0176750 0.0727150 0.0848195 0.1032014 0.1138808 0.1329766 0.1568530 0.1834015 0.2117901 0.2190799 0.2271143 0.2300329 0.3432864 0.3804372 0.4269640 0.4564188 0.7388887 0.7849001 0.7985617 0.8120959 0.8434479 0.8624761 0.9565312 1.0387107 1.0600048 1.0658322 1.0841950 1.1450370 1.1571075 1.1883029 1.2033821 1.2320846 1.3593927 1.5048124 1.5342281 1.5730494 1.5973612 1.6478942 1.6832384 1.7033610 1.7198352 1.7615999 1.7959242 1.8188793 1.8957247 1.9337151 1.9423158 1.9602085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1152.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 445.674 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.33333 0.28571 0.04762 18 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596269 -3.6575185 -3.6540816 -3.6520067 -3.6470101 -3.6465527 -2.1715890 -2.1715062 -2.1713644 -2.1713503 -2.1711997 -2.1711984 -2.1707250 -2.1707122 -2.1700096 -2.1699561 -1.8226422 -0.6220171 -0.6173920 -0.6101570 -0.4168529 -0.3784042 0.0084551 0.0459989 0.1013694 0.1217661 0.1247817 0.1474067 0.1563925 0.1722718 0.2068793 0.2071873 0.2158898 0.2235767 0.3405971 0.3513363 0.4090308 0.4286570 0.7051934 0.7624190 0.7727140 0.7965140 0.8612378 0.8800659 1.0063452 1.0647410 1.1017186 1.1084454 1.1159717 1.1615539 1.1788241 1.2043137 1.2148517 1.2389358 1.3200938 1.4928680 1.5473542 1.6054056 1.6102759 1.6875755 1.7001112 1.7337185 1.7577621 1.7900644 1.8049450 1.8539204 1.8645099 1.8704873 1.9341457 1.9569340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1591.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 857.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 256.134 Mflops Seclr4(Backtransform (CPU)) : 0.070 120.409 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.38095 0.33333 0.04762 19 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597341 -3.6584976 -3.6531405 -3.6519238 -3.6469121 -3.6466435 -2.1715190 -2.1714917 -2.1714087 -2.1713769 -2.1712160 -2.1711891 -2.1707428 -2.1707265 -2.1700034 -2.1698940 -1.8222907 -0.6231753 -0.6195744 -0.6090309 -0.4007461 -0.3757029 0.0017857 0.0236064 0.1162161 0.1341364 0.1347600 0.1616274 0.1625750 0.1681285 0.1913691 0.2016167 0.2081790 0.2242027 0.3238952 0.3379374 0.3876593 0.3934230 0.6822120 0.7483305 0.7628208 0.7845669 0.8764843 0.8912761 0.9921736 1.1069864 1.1131738 1.1302726 1.1416491 1.1791973 1.1973816 1.2288886 1.2493727 1.3160297 1.3210598 1.4641748 1.5773413 1.6207789 1.6426520 1.6545419 1.7179222 1.7293107 1.7708941 1.7782932 1.8130855 1.8615725 1.8762942 1.8926081 1.9251315 1.9675938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2124.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 838.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 257.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.42857 0.38095 0.04762 20 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598174 -3.6592659 -3.6523994 -3.6518592 -3.6468343 -3.6467143 -2.1714895 -2.1714655 -2.1713834 -2.1713794 -2.1711898 -2.1711845 -2.1707267 -2.1706738 -2.1699886 -2.1698591 -1.8220165 -0.6237553 -0.6213674 -0.6082556 -0.3878741 -0.3733473 -0.0018943 0.0069024 0.1292471 0.1388837 0.1402468 0.1550560 0.1721389 0.1780124 0.1912882 0.1955682 0.2129779 0.2256386 0.2994408 0.3336251 0.3546856 0.3644976 0.6721400 0.7449580 0.7636324 0.7775381 0.8816362 0.8941728 0.9587334 1.1072669 1.1287090 1.1384789 1.1648257 1.1771889 1.2235573 1.2958183 1.2977380 1.3582771 1.4054618 1.4526644 1.5648686 1.6275238 1.6390558 1.6647078 1.6864050 1.6950219 1.7609519 1.7663879 1.7930069 1.8810751 1.9083980 1.9156066 1.9566625 1.9699327 1.9895980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1770.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 885.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 220.112 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.47619 0.42857 0.04762 21 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598711 -3.6597575 -3.6519305 -3.6518184 -3.6467849 -3.6467604 -2.1714709 -2.1714600 -2.1714083 -2.1714000 -2.1711770 -2.1711667 -2.1707360 -2.1706985 -2.1699559 -2.1698588 -1.8218425 -0.6238485 -0.6226802 -0.6078118 -0.3795852 -0.3717263 -0.0033820 -0.0032708 0.1408015 0.1412577 0.1430513 0.1504791 0.1653512 0.1689368 0.1997932 0.2196925 0.2212325 0.2328319 0.2803587 0.3062309 0.3389138 0.3442496 0.6686595 0.7521937 0.7644472 0.7790273 0.8662408 0.9013125 0.9307307 1.1109454 1.1198536 1.1477150 1.1698169 1.1947453 1.2322069 1.3418594 1.3661532 1.4080759 1.4617466 1.4983926 1.5402068 1.6039961 1.6047496 1.6366530 1.6392262 1.6599785 1.7573273 1.7863281 1.8345384 1.8815029 1.8962941 1.9394535 1.9503566 1.9921171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1777.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 888.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 275.280 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.611 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 2.0 K= 0.52381 0.47619 0.04762 22 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599254 -3.6598899 -3.6518052 -3.6517695 -3.6467763 -3.6467677 -2.1714680 -2.1714614 -2.1714085 -2.1714079 -2.1711766 -2.1711542 -2.1707676 -2.1707395 -2.1699548 -2.1698816 -1.8217829 -0.6235022 -0.6234909 -0.6076685 -0.3767351 -0.3711397 -0.0068509 -0.0035271 0.1417568 0.1436793 0.1488433 0.1524812 0.1542113 0.1654560 0.2048400 0.2236680 0.2254334 0.2645207 0.2681473 0.2728362 0.3359446 0.3376435 0.6677341 0.7590152 0.7634430 0.7817937 0.8560961 0.9044282 0.9193158 1.1136982 1.1164909 1.1506846 1.1698145 1.2035613 1.2320843 1.3591902 1.3936567 1.4450075 1.5144179 1.5158975 1.5181118 1.5831990 1.5890402 1.5932848 1.6328269 1.6367665 1.7562273 1.7849012 1.8973560 1.9007559 1.9167809 1.9297904 1.9447312 1.9480783 1.9528550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1697.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 891.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 420.532 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.231 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.09524 0.00000 0.09524 23 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589662 -3.6589541 -3.6525545 -3.6525440 -3.6474997 -3.6461015 -2.1717473 -2.1716290 -2.1712825 -2.1712759 -2.1712102 -2.1711979 -2.1706446 -2.1706184 -2.1700650 -2.1700206 -1.8244363 -0.6180885 -0.6092161 -0.6066167 -0.4932757 -0.3875547 0.0144945 0.0520235 0.0760775 0.0778786 0.0946194 0.1714343 0.1722059 0.2111950 0.2397782 0.2423636 0.2706780 0.3041328 0.3490466 0.4936474 0.5065492 0.5508245 0.6521373 0.7146799 0.7283483 0.7950431 0.8050575 0.8906191 0.9041165 0.9773962 1.0087674 1.0623650 1.0852040 1.0951107 1.1593356 1.1975693 1.2461734 1.2961754 1.3529927 1.3925723 1.3983220 1.4055052 1.5000607 1.5891425 1.6992642 1.7234270 1.7322176 1.7672116 1.7849151 1.7874111 1.8367106 1.8830250 1.8909377 1.9088071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1497.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 921.604 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 286.966 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.887 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.04762 0.09524 24 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590134 -3.6584805 -3.6530303 -3.6525076 -3.6474509 -3.6461468 -2.1717405 -2.1716507 -2.1712919 -2.1712782 -2.1712253 -2.1712063 -2.1706740 -2.1706164 -2.1700804 -2.1700232 -1.8242590 -0.6171454 -0.6119030 -0.6069383 -0.4857689 -0.3871013 0.0215255 0.0571577 0.0691591 0.0812098 0.1006513 0.1613517 0.1693419 0.2095312 0.2354706 0.2426381 0.2534374 0.2849126 0.3599862 0.4663715 0.4967664 0.5341329 0.6807330 0.7411797 0.7528596 0.8076740 0.8455795 0.8826388 0.9157893 0.9721770 0.9912326 1.0190447 1.0497274 1.0876164 1.1350798 1.1889654 1.2605674 1.3090207 1.3750801 1.4233806 1.4261510 1.4390591 1.5425291 1.5583132 1.6674910 1.6852274 1.7447914 1.7701007 1.7837025 1.8026727 1.8292855 1.8875577 1.9067344 1.9401405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 894.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 242.301 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.832 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.19048 0.09524 0.09524 25 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590949 -3.6577294 -3.6537872 -3.6524426 -3.6473732 -3.6462169 -2.1717166 -2.1716083 -2.1712906 -2.1712567 -2.1712357 -2.1711898 -2.1706785 -2.1706443 -2.1700494 -2.1700226 -1.8239825 -0.6157618 -0.6150030 -0.6081261 -0.4740742 -0.3862677 0.0302952 0.0610235 0.0667843 0.0875473 0.1083114 0.1422770 0.1654778 0.2065439 0.2290317 0.2340730 0.2418563 0.2686228 0.3625319 0.4374486 0.4895134 0.5043256 0.7208090 0.7719439 0.7868195 0.8266032 0.8598861 0.9071593 0.9143643 0.9419969 0.9751637 0.9891418 1.0203786 1.0986607 1.1244670 1.1951228 1.2551984 1.2884474 1.4084416 1.4650736 1.4768737 1.4979173 1.5390596 1.5550461 1.6275713 1.6561509 1.7008569 1.7762856 1.8043019 1.8173760 1.8574624 1.9125363 1.9261940 1.9963311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1286.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.270 153.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 291.345 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.170 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 4.0 K= 0.23810 0.14286 0.09524 26 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592011 -3.6567765 -3.6547546 -3.6523611 -3.6472750 -3.6463077 -2.1717039 -2.1715708 -2.1713078 -2.1712693 -2.1712339 -2.1711940 -2.1707147 -2.1706935 -2.1700406 -2.1700189 -1.8236329 -0.6181314 -0.6140556 -0.6099525 -0.4591748 -0.3849848 0.0316750 0.0636836 0.0782047 0.0961128 0.1163523 0.1176327 0.1609664 0.1994536 0.2214003 0.2222080 0.2385260 0.2522298 0.3598835 0.4123800 0.4719845 0.4809647 0.7521449 0.7919632 0.8294988 0.8411659 0.8497695 0.8664229 0.8908962 0.9718177 0.9802807 1.0057292 1.0303206 1.1173164 1.1322412 1.2051018 1.2299761 1.2611386 1.4343941 1.4670073 1.5068733 1.5491122 1.5674415 1.5741759 1.6241410 1.6369930 1.6741226 1.7823654 1.8087490 1.8339270 1.8801404 1.9278193 1.9609389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 907.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 447.603 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.28571 0.19048 0.09524 27 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593205 -3.6558465 -3.6557064 -3.6522687 -3.6471645 -3.6464084 -2.1716516 -2.1715602 -2.1713193 -2.1712870 -2.1711954 -2.1711842 -2.1707123 -2.1706965 -2.1700235 -2.1699761 -1.8232424 -0.6207950 -0.6123666 -0.6121771 -0.4422326 -0.3832349 0.0233911 0.0772449 0.0835406 0.0977261 0.1065492 0.1286123 0.1566660 0.1878480 0.2138610 0.2174260 0.2316753 0.2366669 0.3550762 0.3890828 0.4457263 0.4650430 0.7563549 0.7852242 0.8161603 0.8283108 0.8393773 0.8722384 0.9065377 1.0024438 1.0207712 1.0549091 1.0634624 1.1396426 1.1512098 1.1970642 1.2140321 1.2414914 1.3960294 1.4649927 1.5296534 1.5614068 1.5995385 1.6356101 1.6426958 1.6669727 1.6926381 1.7721369 1.8291042 1.8427350 1.8828342 1.9295219 1.9490805 1.9627376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1380.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 895.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 253.926 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.33333 0.23810 0.09524 28 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594427 -3.6569663 -3.6546159 -3.6521738 -3.6470519 -3.6465139 -2.1716044 -2.1715317 -2.1713345 -2.1713232 -2.1711963 -2.1711877 -2.1707179 -2.1707047 -2.1700128 -2.1699606 -1.8228465 -0.6228012 -0.6146019 -0.6108228 -0.4245977 -0.3811027 0.0137284 0.0576287 0.0943139 0.1133945 0.1181488 0.1410369 0.1539578 0.1756531 0.2079187 0.2105682 0.2218882 0.2267447 0.3497871 0.3647002 0.4232095 0.4424487 0.7279129 0.7657671 0.7843628 0.8086827 0.8517449 0.8851756 0.9694991 1.0399903 1.0596464 1.0865173 1.0994511 1.1523095 1.1818707 1.1988497 1.2216943 1.2384924 1.3425860 1.4956012 1.5158872 1.5619354 1.6222836 1.6787236 1.6911148 1.7158918 1.7381097 1.7650329 1.8094145 1.8634741 1.8767069 1.8844918 1.9285115 1.9687305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 928.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 557.092 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.28571 0.09524 29 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595564 -3.6580160 -3.6536016 -3.6520857 -3.6469473 -3.6466121 -2.1715659 -2.1715009 -2.1713815 -2.1713674 -2.1712087 -2.1711954 -2.1707310 -2.1707252 -2.1700041 -2.1699324 -1.8224802 -0.6240590 -0.6170032 -0.6095762 -0.4078017 -0.3787936 0.0060536 0.0337234 0.1099687 0.1293010 0.1301096 0.1540475 0.1565155 0.1654201 0.1981646 0.2039725 0.2116760 0.2251919 0.3391142 0.3445132 0.4011165 0.4124974 0.6987024 0.7501255 0.7664860 0.7958571 0.8660835 0.8972559 0.9963021 1.0780072 1.0931182 1.1111296 1.1160533 1.1557200 1.2074087 1.2139370 1.2438664 1.2930667 1.3280010 1.4763983 1.5397799 1.5961473 1.6265622 1.6605040 1.7134303 1.7374837 1.7725331 1.7850220 1.8146122 1.8238246 1.8481932 1.9085769 1.9514100 1.9786120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 891.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 330.766 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.882 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.33333 0.09524 30 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596524 -3.6588992 -3.6527514 -3.6520108 -3.6468586 -3.6466947 -2.1715085 -2.1714860 -2.1714029 -2.1713839 -2.1712034 -2.1711942 -2.1707258 -2.1707092 -2.1699956 -2.1698922 -1.8221749 -0.6245901 -0.6192240 -0.6086699 -0.3934519 -0.3766068 0.0013864 0.0147557 0.1238538 0.1374806 0.1376445 0.1545940 0.1668054 0.1739995 0.1869864 0.1946944 0.2126895 0.2264268 0.3146098 0.3378637 0.3753406 0.3801433 0.6828486 0.7412477 0.7621761 0.7880022 0.8784823 0.8974755 0.9737929 1.0934954 1.1179209 1.1279437 1.1438701 1.1759748 1.2156103 1.2578784 1.2630785 1.3592080 1.3808364 1.4573788 1.5627302 1.6126413 1.6346737 1.6411813 1.6889164 1.6928980 1.7682468 1.7772058 1.8104115 1.8611518 1.9070419 1.9342046 1.9575817 1.9647324 1.9811693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1770.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 816.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 382.717 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 1.6 K= 0.47619 0.38095 0.09524 31 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597214 -3.6595360 -3.6521388 -3.6519571 -3.6467944 -3.6467536 -2.1714769 -2.1714638 -2.1714014 -2.1713995 -2.1711900 -2.1711797 -2.1707128 -2.1706623 -2.1699659 -2.1698530 -1.8219563 -0.6244800 -0.6211447 -0.6080971 -0.3830293 -0.3748576 -0.0005535 0.0017114 0.1364734 0.1397878 0.1413556 0.1486267 0.1717427 0.1744371 0.1870386 0.2041668 0.2199661 0.2305761 0.2946340 0.3198829 0.3521756 0.3552792 0.6764749 0.7440343 0.7626896 0.7868171 0.8787804 0.8914189 0.9442705 1.0968427 1.1203175 1.1271152 1.1761900 1.1995047 1.2318829 1.2917983 1.3222859 1.4014806 1.4506800 1.4759213 1.5339226 1.6162860 1.6201552 1.6342282 1.6503161 1.6673873 1.7497874 1.8004572 1.8125035 1.8827653 1.8932765 1.9455247 1.9594842 1.9788255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2152.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 922.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 277.702 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.52381 0.42857 0.09524 32 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598694 -3.6597581 -3.6519291 -3.6518209 -3.6467852 -3.6467607 -2.1714709 -2.1714663 -2.1714239 -2.1714060 -2.1711904 -2.1711610 -2.1707684 -2.1707105 -2.1699698 -2.1698710 -1.8218425 -0.6238293 -0.6226890 -0.6078243 -0.3776555 -0.3737883 -0.0049211 -0.0009521 0.1409777 0.1424244 0.1452678 0.1487097 0.1613900 0.1693008 0.1941978 0.2182973 0.2247284 0.2493799 0.2822621 0.2877855 0.3384242 0.3465879 0.6740545 0.7548456 0.7614557 0.7889841 0.8631238 0.8960138 0.9237485 1.1035129 1.1118781 1.1324652 1.1814825 1.2199508 1.2357834 1.3296636 1.3733816 1.4342594 1.4735858 1.4908428 1.5327972 1.5689698 1.6117789 1.6346046 1.6433097 1.6480954 1.7419600 1.7907391 1.8623364 1.8720845 1.9081229 1.9227827 1.9492778 1.9588901 1.9910198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1472.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 906.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 256.082 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.684 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 1.04762 0.95238 0.09524 33 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591237 -3.6589420 -3.6525634 -3.6523834 -3.6475172 -3.6460849 -2.1717562 -2.1716286 -2.1712882 -2.1712688 -2.1712074 -2.1711831 -2.1706346 -2.1706004 -2.1700889 -2.1700296 -1.8244973 -0.6184212 -0.6075696 -0.6071758 -0.4958708 -0.3876966 0.0119610 0.0502827 0.0757563 0.0806794 0.0915586 0.1727511 0.1749022 0.2118310 0.2413333 0.2420877 0.2766692 0.3233363 0.3334079 0.4984096 0.5336939 0.5374967 0.6488015 0.6964912 0.7239275 0.7853468 0.7934973 0.8917134 0.9019305 0.9780263 1.0128161 1.0711544 1.1084526 1.1091009 1.1850334 1.1861125 1.2375335 1.2781033 1.3687876 1.3717096 1.3879720 1.3935001 1.4694898 1.6174608 1.7100697 1.7136176 1.7408218 1.7503791 1.7708994 1.8163692 1.8170906 1.8838779 1.8947927 1.9361030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 872.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 252.495 Mflops Seclr4(Backtransform (CPU)) : 0.050 176.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.00000 0.14286 34 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587925 -3.6587671 -3.6527466 -3.6527221 -3.6474582 -3.6461397 -2.1717538 -2.1716507 -2.1712863 -2.1712748 -2.1712184 -2.1712012 -2.1706688 -2.1706169 -2.1700688 -2.1700248 -1.8242905 -0.6173925 -0.6119249 -0.6064039 -0.4866561 -0.3876277 0.0208085 0.0559853 0.0725380 0.0776464 0.1003747 0.1652130 0.1677964 0.2095456 0.2360541 0.2435545 0.2582004 0.2805828 0.3656967 0.4647449 0.4959450 0.5484510 0.6685166 0.7297768 0.7503920 0.8072534 0.8458789 0.8868220 0.9123258 0.9723641 0.9973583 1.0294756 1.0603916 1.0735360 1.1366086 1.1871284 1.2565158 1.3319673 1.3607128 1.4153021 1.4160174 1.4330318 1.5501530 1.5519138 1.6691641 1.7020380 1.7234697 1.7734535 1.7787920 1.7986437 1.8462174 1.8857504 1.8886978 1.9295044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1472.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 929.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 123.348 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 4.3 K= 0.19048 0.04762 0.14286 35 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588482 -3.6581565 -3.6533600 -3.6526800 -3.6473942 -3.6461988 -2.1717469 -2.1716205 -2.1712860 -2.1712534 -2.1712326 -2.1712026 -2.1706594 -2.1706363 -2.1700594 -2.1700235 -1.8240736 -0.6162662 -0.6151489 -0.6066516 -0.4772183 -0.3872065 0.0289451 0.0611851 0.0671694 0.0815780 0.1075082 0.1509919 0.1638198 0.2070311 0.2304559 0.2408797 0.2433084 0.2623093 0.3775067 0.4361534 0.4897586 0.5324674 0.6962303 0.7472088 0.7730532 0.8267472 0.8691124 0.9098395 0.9211240 0.9583406 0.9776884 0.9991120 1.0279221 1.0663820 1.1157675 1.1897279 1.2638412 1.3275652 1.3878488 1.4417068 1.4540998 1.4581709 1.5423131 1.5765125 1.6427111 1.6629627 1.7203736 1.7707912 1.8033197 1.8210861 1.8350223 1.8899787 1.9214404 1.9949509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 996.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 285.410 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.832 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.23810 0.09524 0.14286 36 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589431 -3.6572944 -3.6542318 -3.6526046 -3.6473058 -3.6462800 -2.1717079 -2.1715923 -2.1712944 -2.1712580 -2.1712497 -2.1711989 -2.1707038 -2.1706560 -2.1700380 -2.1700146 -1.8237744 -0.6185224 -0.6146808 -0.6077660 -0.4641447 -0.3864886 0.0344552 0.0614129 0.0735747 0.0889652 0.1161148 0.1279839 0.1595956 0.2022800 0.2231804 0.2245812 0.2408578 0.2495481 0.3790337 0.4121800 0.4813728 0.5035398 0.7336980 0.7754951 0.7924463 0.8465772 0.8633026 0.8930217 0.9297210 0.9587215 0.9685013 0.9901652 1.0159583 1.0845995 1.1198931 1.2074638 1.2489990 1.2902605 1.4130957 1.4684980 1.4911099 1.5198348 1.5333174 1.5654401 1.6288530 1.6635582 1.6914646 1.7648043 1.8234519 1.8325461 1.8806581 1.9085949 1.9732510 1.9901419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 829.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 294.432 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.152 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.0 K= 0.28571 0.14286 0.14286 37 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590558 -3.6562705 -3.6552723 -3.6525160 -3.6472006 -3.6463769 -2.1716828 -2.1715777 -2.1713074 -2.1712819 -2.1712220 -2.1711888 -2.1707104 -2.1706742 -2.1700269 -2.1699789 -1.8234211 -0.6214336 -0.6130446 -0.6095318 -0.4484930 -0.3854289 0.0291125 0.0711616 0.0836714 0.0986181 0.1033824 0.1261216 0.1552285 0.1921362 0.2154091 0.2165900 0.2352113 0.2379992 0.3740964 0.3925646 0.4684800 0.4734997 0.7583715 0.7776236 0.8307774 0.8383920 0.8512114 0.8698731 0.8962541 0.9627084 0.9974396 1.0318571 1.0551036 1.1131890 1.1366657 1.2188190 1.2311149 1.2525646 1.4242538 1.4470664 1.4975686 1.5615064 1.5740816 1.5868038 1.6306929 1.6830076 1.6862455 1.7711224 1.8515616 1.8527112 1.8753187 1.9394322 1.9464645 1.9624596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 916.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 328.298 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.19048 0.14286 38 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591770 -3.6563893 -3.6551769 -3.6524207 -3.6470880 -3.6464815 -2.1716172 -2.1715544 -2.1713172 -2.1713105 -2.1711955 -2.1711838 -2.1707041 -2.1706737 -2.1700150 -2.1699612 -1.8230460 -0.6236655 -0.6117369 -0.6114783 -0.4315103 -0.3840453 0.0196384 0.0676192 0.0881703 0.1064833 0.1101473 0.1371093 0.1515946 0.1791375 0.2087089 0.2115446 0.2269008 0.2287193 0.3664062 0.3741622 0.4434273 0.4521874 0.7526477 0.7614496 0.8013993 0.8240673 0.8515315 0.8935615 0.9194521 0.9959849 1.0235249 1.0631347 1.1050442 1.1365993 1.1650289 1.2113428 1.2191704 1.2564419 1.3764096 1.4564382 1.5206495 1.5349019 1.6066983 1.6442681 1.6744850 1.7031603 1.7148784 1.7759746 1.8391838 1.8679426 1.8811487 1.8964524 1.9204345 1.9679994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 934.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 363.425 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.38095 0.23810 0.14286 39 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592957 -3.6574846 -3.6541123 -3.6523272 -3.6469779 -3.6465844 -2.1715723 -2.1715252 -2.1713425 -2.1713396 -2.1712030 -2.1711871 -2.1707167 -2.1706896 -2.1700073 -2.1699279 -1.8226829 -0.6250628 -0.6141536 -0.6101655 -0.4146296 -0.3824474 0.0113315 0.0438040 0.1039138 0.1224592 0.1233305 0.1479376 0.1504716 0.1668371 0.2030545 0.2049062 0.2166171 0.2254931 0.3536067 0.3579109 0.4174610 0.4277763 0.7217886 0.7499752 0.7747296 0.8086754 0.8631359 0.9038391 0.9715871 1.0434840 1.0552236 1.0812232 1.1031062 1.1531252 1.1978703 1.2032646 1.2659105 1.2825352 1.3399755 1.4806443 1.5082751 1.5495389 1.6265282 1.6588785 1.7006221 1.7226032 1.7615545 1.7837497 1.8042743 1.8203115 1.8558594 1.9322488 1.9393043 1.9912317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1873.075 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 887.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 128.074 Mflops Seclr4(Backtransform (CPU)) : 0.230 36.858 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 4.2 K= 0.42857 0.28571 0.14286 40 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594003 -3.6584635 -3.6531694 -3.6522460 -3.6468815 -3.6466765 -2.1715606 -2.1715141 -2.1714021 -2.1713774 -2.1712141 -2.1712014 -2.1707365 -2.1707166 -2.1700062 -2.1699264 -1.8223634 -0.6256037 -0.6166245 -0.6091660 -0.3994097 -0.3808225 0.0058944 0.0234550 0.1184328 0.1336256 0.1353275 0.1530551 0.1580396 0.1612361 0.1934959 0.1993681 0.2125577 0.2261497 0.3310647 0.3482825 0.3914089 0.3993990 0.6999515 0.7387146 0.7639445 0.7996172 0.8735232 0.9066831 0.9810135 1.0739723 1.0973174 1.1069210 1.1134362 1.1389096 1.2236862 1.2390296 1.2647384 1.3527126 1.3652317 1.4667311 1.5381478 1.5839772 1.6161290 1.6382976 1.6806521 1.6863105 1.7763542 1.7960022 1.8210395 1.8298394 1.8611398 1.9563145 1.9797490 1.9829630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1801.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 953.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 327.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.47619 0.33333 0.14286 41 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594827 -3.6592307 -3.6524288 -3.6521802 -3.6468040 -3.6467479 -2.1715047 -2.1714916 -2.1713969 -2.1713848 -2.1712017 -2.1711906 -2.1707122 -2.1706827 -2.1699741 -2.1698802 -1.8221143 -0.6253602 -0.6189944 -0.6084940 -0.3873868 -0.3793637 0.0035045 0.0083463 0.1315927 0.1385228 0.1397585 0.1467664 0.1680582 0.1734257 0.1836942 0.1956058 0.2186333 0.2291926 0.3105842 0.3324211 0.3665021 0.3736378 0.6893127 0.7357218 0.7629032 0.7967620 0.8823518 0.8935564 0.9589400 1.0760628 1.1113841 1.1194636 1.1565044 1.1759833 1.2361468 1.2615272 1.2898134 1.3901074 1.4459443 1.4655654 1.5327069 1.6094059 1.6227348 1.6247646 1.6321491 1.6479578 1.7600521 1.8088719 1.8262653 1.8579994 1.9134176 1.9288311 1.9641632 1.9889310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 827.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 223.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.52381 0.38095 0.14286 42 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597210 -3.6595357 -3.6521395 -3.6519585 -3.6467945 -3.6467544 -2.1714778 -2.1714759 -2.1714189 -2.1714061 -2.1711934 -2.1711776 -2.1707217 -2.1706999 -2.1699712 -2.1698821 -1.8219563 -0.6244624 -0.6211450 -0.6081184 -0.3802154 -0.3778454 -0.0009035 0.0031434 0.1396324 0.1407322 0.1416949 0.1448609 0.1701275 0.1728250 0.1801060 0.2090541 0.2238963 0.2383482 0.2971379 0.3064125 0.3460841 0.3603782 0.6843526 0.7443459 0.7624454 0.7990219 0.8728055 0.8889079 0.9342238 1.0829153 1.1069450 1.1189646 1.1880762 1.2212801 1.2402639 1.2887498 1.3343374 1.4167856 1.4607966 1.4813416 1.5297444 1.5605583 1.6231569 1.6366446 1.6433298 1.6646656 1.7379577 1.8029380 1.8379139 1.8565681 1.8819190 1.9425365 1.9604818 1.9745783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2133.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 969.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 325.713 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.42857 0.14286 43 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598893 -3.6595540 -3.6521250 -3.6517967 -3.6468095 -3.6467371 -2.1714695 -2.1714603 -2.1714248 -2.1713861 -2.1711875 -2.1711587 -2.1707273 -2.1707169 -2.1699553 -2.1698752 -1.8219022 -0.6232481 -0.6227712 -0.6079980 -0.3788585 -0.3762052 -0.0040120 0.0032750 0.1400235 0.1401009 0.1411029 0.1552627 0.1594022 0.1712660 0.1849261 0.2147194 0.2249294 0.2525038 0.2817365 0.2982316 0.3363728 0.3573654 0.6826972 0.7546152 0.7588126 0.7999138 0.8639042 0.8912361 0.9227352 1.0905764 1.0982326 1.1210901 1.1982388 1.2383352 1.2391665 1.3096280 1.3581059 1.4341123 1.4429321 1.4806602 1.5031558 1.5762910 1.6345424 1.6359410 1.6575792 1.6674844 1.7338258 1.7923367 1.8120496 1.8807835 1.8903970 1.9316703 1.9351047 1.9474193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1697.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 869.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 284.552 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.231 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 1.04762 0.90476 0.14286 44 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591058 -3.6587442 -3.6527623 -3.6524082 -3.6474923 -3.6461089 -2.1717351 -2.1716318 -2.1712968 -2.1712750 -2.1712164 -2.1712034 -2.1706550 -2.1706040 -2.1700839 -2.1700204 -1.8244045 -0.6180255 -0.6092095 -0.6071539 -0.4916208 -0.3878159 0.0160216 0.0527520 0.0726353 0.0812626 0.0951317 0.1683655 0.1729759 0.2110450 0.2391363 0.2432782 0.2657919 0.3078253 0.3441514 0.4883084 0.5081057 0.5357848 0.6686917 0.7178841 0.7345349 0.7995608 0.8101425 0.8863908 0.9073543 0.9788901 1.0018288 1.0397879 1.0836125 1.1002679 1.1651691 1.1967468 1.2365053 1.3015219 1.3652871 1.3922227 1.4102879 1.4168753 1.5028299 1.5838063 1.6947066 1.7046788 1.7280590 1.7546620 1.7570358 1.8104539 1.8423072 1.8724017 1.9165506 1.9256229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1034.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 358.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.754 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.7, HORB = 0.0, DIAG = 1.7 K= 0.19048 0.00000 0.19048 45 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585550 -3.6585104 -3.6530091 -3.6529663 -3.6474014 -3.6461929 -2.1717374 -2.1716345 -2.1712974 -2.1712739 -2.1712341 -2.1711982 -2.1706130 -2.1706102 -2.1700582 -2.1700050 -1.8241048 -0.6165330 -0.6151766 -0.6061316 -0.4779858 -0.3878413 0.0286228 0.0601120 0.0696110 0.0783877 0.1072883 0.1551630 0.1618882 0.2070104 0.2309346 0.2444278 0.2456895 0.2576428 0.3837722 0.4355245 0.4879665 0.5452485 0.6856209 0.7343381 0.7694292 0.8268463 0.8750578 0.9108456 0.9206934 0.9621286 0.9828112 1.0042827 1.0383956 1.0555141 1.1097604 1.1866582 1.2625304 1.3542682 1.3747153 1.4323857 1.4356542 1.4496575 1.5435130 1.5835001 1.6386592 1.6893079 1.6972231 1.7771931 1.8139702 1.8153510 1.8279061 1.8785253 1.9213140 1.9796476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 851.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 290.761 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.23810 0.04762 0.19048 46 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586153 -3.6577802 -3.6537454 -3.6529206 -3.6473245 -3.6462629 -2.1717447 -2.1716107 -2.1712812 -2.1712646 -2.1712395 -2.1711999 -2.1706607 -2.1706476 -2.1700423 -2.1699870 -1.8238646 -0.6187926 -0.6151184 -0.6063272 -0.4670385 -0.3876594 0.0356396 0.0611932 0.0716692 0.0829466 0.1153912 0.1369693 0.1567614 0.2036243 0.2242303 0.2291134 0.2419555 0.2447387 0.3958183 0.4118487 0.4811236 0.5297003 0.7124559 0.7515677 0.7741317 0.8510163 0.8779195 0.9167076 0.9436817 0.9582479 0.9775547 0.9879762 1.0083105 1.0535685 1.0974361 1.2067474 1.2610153 1.3260281 1.3990624 1.4478492 1.4602287 1.4821328 1.5599523 1.5634802 1.6209574 1.6861377 1.7163829 1.7613639 1.8100562 1.8329014 1.8774126 1.8942279 1.9591662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 894.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 306.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.303 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.28571 0.09524 0.19048 47 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587194 -3.6568254 -3.6547104 -3.6528372 -3.6472267 -3.6463541 -2.1716811 -2.1715837 -2.1713029 -2.1712705 -2.1712333 -2.1711936 -2.1706869 -2.1706684 -2.1700285 -2.1699726 -1.8235612 -0.6219594 -0.6136092 -0.6073858 -0.4530703 -0.3873218 0.0341870 0.0665235 0.0803168 0.0912050 0.1131634 0.1247790 0.1522890 0.1963464 0.2164113 0.2169405 0.2343462 0.2388691 0.3936748 0.3963826 0.4714057 0.5012699 0.7439230 0.7686898 0.7928129 0.8587123 0.8762199 0.8815147 0.9230210 0.9452587 0.9778784 1.0072917 1.0498429 1.0830365 1.1098611 1.2353275 1.2430082 1.2767681 1.4086380 1.4703625 1.4750248 1.5214194 1.5449514 1.5732104 1.6241365 1.7002690 1.7149773 1.7592291 1.8360260 1.8528342 1.8907534 1.9288952 1.9587000 1.9906518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2247.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 864.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 348.479 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.14286 0.19048 48 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588366 -3.6558005 -3.6557535 -3.6527440 -3.6471171 -3.6464568 -2.1716642 -2.1715744 -2.1713157 -2.1712920 -2.1712181 -2.1711985 -2.1707018 -2.1706811 -2.1700247 -2.1699738 -1.8232231 -0.6244550 -0.6120911 -0.6091152 -0.4372183 -0.3868055 0.0256787 0.0724770 0.0849700 0.1018558 0.1031767 0.1350035 0.1482466 0.1835829 0.2091305 0.2118414 0.2271481 0.2311570 0.3797724 0.3889662 0.4574541 0.4697292 0.7506768 0.7682327 0.8261868 0.8337865 0.8508677 0.8841310 0.9130551 0.9532127 0.9980442 1.0371369 1.1081446 1.1159792 1.1366306 1.2215930 1.2327210 1.2711024 1.4089967 1.4309664 1.4915135 1.5501318 1.5648857 1.5955168 1.6559346 1.7028173 1.7388896 1.7741541 1.8529903 1.8619275 1.8753183 1.9008003 1.9531361 1.9591231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1564.329 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 842.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 246.074 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 0.38095 0.19048 0.19048 49 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589564 -3.6569179 -3.6546614 -3.6526476 -3.6470050 -3.6465611 -2.1715929 -2.1715451 -2.1713399 -2.1713228 -2.1712016 -2.1711893 -2.1707034 -2.1706902 -2.1700104 -2.1699356 -1.8228809 -0.6260562 -0.6113183 -0.6107485 -0.4208090 -0.3861377 0.0171479 0.0527692 0.0984588 0.1142963 0.1161441 0.1447340 0.1454898 0.1699110 0.2042567 0.2067663 0.2212418 0.2238096 0.3653984 0.3782509 0.4372504 0.4398743 0.7395908 0.7527206 0.7896743 0.8221398 0.8679650 0.9072710 0.9316877 0.9933612 1.0206056 1.0655548 1.1081538 1.1415295 1.1812127 1.1971856 1.2638652 1.2979251 1.3644605 1.4512828 1.5099408 1.5208549 1.6044711 1.6322217 1.6807456 1.7197732 1.7370631 1.7903853 1.8088903 1.8378204 1.8767806 1.9078727 1.9564033 1.9832811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2218.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 832.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 328.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.23810 0.19048 50 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590686 -3.6579651 -3.6536454 -3.6525587 -3.6469004 -3.6466604 -2.1715728 -2.1715354 -2.1713681 -2.1713613 -2.1712053 -2.1712010 -2.1707270 -2.1707146 -2.1700097 -2.1699310 -1.8225650 -0.6266919 -0.6138023 -0.6096999 -0.4053159 -0.3853978 0.0111887 0.0321714 0.1130381 0.1273414 0.1307846 0.1464352 0.1518822 0.1583743 0.1989623 0.2029449 0.2133081 0.2241536 0.3474967 0.3656248 0.4089859 0.4156629 0.7216750 0.7365973 0.7694435 0.8107202 0.8780485 0.9141010 0.9676448 1.0483836 1.0557392 1.0653237 1.0994920 1.1378525 1.2028698 1.2294787 1.2934421 1.3402764 1.3589972 1.4743934 1.5119178 1.5409908 1.6165088 1.6337175 1.6604627 1.6782798 1.7685219 1.7936757 1.8138341 1.8338401 1.8541898 1.9529748 1.9939040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 983.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 283.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.47619 0.28571 0.19048 51 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591622 -3.6588477 -3.6527938 -3.6524837 -3.6468124 -3.6467439 -2.1715445 -2.1715219 -2.1714051 -2.1713879 -2.1712088 -2.1711937 -2.1707295 -2.1707161 -2.1699869 -2.1699226 -1.8223022 -0.6264084 -0.6164100 -0.6089670 -0.3922564 -0.3846551 0.0084786 0.0158171 0.1263327 0.1358189 0.1378849 0.1458980 0.1576015 0.1614920 0.1901126 0.1984950 0.2165565 0.2268090 0.3278161 0.3486898 0.3822115 0.3927198 0.7071814 0.7288787 0.7644118 0.8058380 0.8835814 0.9065393 0.9684692 1.0535984 1.1008969 1.1088610 1.1147653 1.1243915 1.2342878 1.2618627 1.2841990 1.3712693 1.4335524 1.4695608 1.5350179 1.5740645 1.5886686 1.6244979 1.6259565 1.6415301 1.7672066 1.8085742 1.8328796 1.8516673 1.8718674 1.9479100 1.9877247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 953.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 441.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.382 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.52381 0.33333 0.19048 52 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594831 -3.6592297 -3.6524293 -3.6521802 -3.6468034 -3.6467486 -2.1715033 -2.1714979 -2.1714026 -2.1713925 -2.1712042 -2.1711769 -2.1707140 -2.1706821 -2.1699796 -2.1698833 -1.8221142 -0.6253396 -0.6189911 -0.6085236 -0.3847224 -0.3821951 0.0046257 0.0083461 0.1360253 0.1377171 0.1398818 0.1429835 0.1658330 0.1711390 0.1790926 0.2019068 0.2226348 0.2323630 0.3125737 0.3251450 0.3587126 0.3772511 0.6983726 0.7329606 0.7645509 0.8077340 0.8792772 0.8941918 0.9476641 1.0577372 1.0996905 1.1108428 1.1645708 1.1835639 1.2529143 1.2672152 1.3101709 1.3945971 1.4544260 1.4899200 1.5111095 1.5636531 1.6096182 1.6197900 1.6387111 1.6452837 1.7527347 1.8129514 1.8321546 1.8604327 1.8694015 1.9258190 1.9763571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2142.794 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 945.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 396.814 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.57143 0.38095 0.19048 53 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598166 -3.6592645 -3.6524009 -3.6518603 -3.6468341 -3.6467156 -2.1714799 -2.1714658 -2.1714107 -2.1713867 -2.1711982 -2.1711685 -2.1707269 -2.1707179 -2.1699725 -2.1698907 -1.8220164 -0.6236928 -0.6213773 -0.6083196 -0.3841529 -0.3775358 -0.0010132 0.0090315 0.1350634 0.1383763 0.1393431 0.1529871 0.1650467 0.1721805 0.1759944 0.2095983 0.2245385 0.2421532 0.2974130 0.3140559 0.3401291 0.3709873 0.6937093 0.7456110 0.7610576 0.8117703 0.8646280 0.8952182 0.9280577 1.0671214 1.0900854 1.1107023 1.2040001 1.2318606 1.2444931 1.2902486 1.3252822 1.4105634 1.4224924 1.4757926 1.5078644 1.5582732 1.6293327 1.6426788 1.6624350 1.6894447 1.7379421 1.7820912 1.8011115 1.8583843 1.8739976 1.9334691 1.9464022 1.9660731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1485.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1048.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 271.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.923 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 1.04762 0.85714 0.19048 54 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590126 -3.6584804 -3.6530302 -3.6525080 -3.6474507 -3.6461464 -2.1717352 -2.1716506 -2.1712873 -2.1712658 -2.1712229 -2.1712005 -2.1706728 -2.1706125 -2.1700754 -2.1700156 -1.8242589 -0.6173589 -0.6118690 -0.6069362 -0.4849867 -0.3879191 0.0222337 0.0564162 0.0696553 0.0812047 0.1006413 0.1612735 0.1691449 0.2094631 0.2354861 0.2447167 0.2534668 0.2847947 0.3600470 0.4634455 0.4934591 0.5350825 0.6845465 0.7342176 0.7552264 0.8099270 0.8500561 0.8828730 0.9122798 0.9751376 0.9880171 1.0161547 1.0573957 1.0830577 1.1436242 1.1947417 1.2408969 1.3256224 1.3689022 1.4165925 1.4354606 1.4463665 1.5346084 1.5614229 1.6679747 1.6695302 1.7194104 1.7620525 1.7850164 1.7980470 1.8322207 1.9007468 1.9082694 1.9566883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1297.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 761.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 251.185 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.448 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 2.4 K= 1.09524 0.90476 0.19048 55 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591767 -3.6584624 -3.6530441 -3.6523424 -3.6474680 -3.6461296 -2.1717407 -2.1716266 -2.1712864 -2.1712741 -2.1712208 -2.1711829 -2.1706603 -2.1706177 -2.1700948 -2.1700218 -1.8243120 -0.6176674 -0.6096153 -0.6082733 -0.4873988 -0.3879385 0.0198847 0.0549712 0.0689033 0.0845153 0.0972601 0.1625257 0.1719621 0.2104888 0.2371169 0.2446178 0.2557336 0.3073518 0.3389634 0.4802647 0.5053841 0.5113343 0.6953583 0.7308491 0.7486262 0.8114866 0.8234213 0.8793973 0.9100204 0.9837667 0.9838240 1.0178127 1.0658812 1.1031447 1.1528431 1.2086783 1.2291389 1.3029082 1.3849162 1.3976534 1.4355474 1.4469364 1.5087560 1.5760155 1.6681715 1.6804324 1.7181178 1.7391165 1.7745779 1.8106080 1.8218097 1.8936870 1.9488225 1.9513663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 782.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 256.590 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.533 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 0.23810 0.00000 0.23810 56 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582554 -3.6581919 -3.6533354 -3.6532731 -3.6473318 -3.6462571 -2.1717267 -2.1716247 -2.1712706 -2.1712549 -2.1712376 -2.1712003 -2.1706293 -2.1706250 -2.1700462 -2.1699941 -1.8238955 -0.6188797 -0.6153312 -0.6058261 -0.4677419 -0.3883408 0.0360926 0.0607581 0.0722058 0.0801930 0.1151727 0.1408157 0.1547552 0.2038347 0.2245839 0.2334829 0.2382158 0.2452781 0.4026055 0.4121623 0.4789518 0.5412654 0.7034818 0.7383490 0.7664294 0.8528849 0.8883865 0.9251280 0.9412212 0.9641182 0.9741314 0.9904921 1.0269510 1.0403573 1.0844069 1.2045926 1.2603683 1.3460295 1.3858516 1.4336099 1.4538435 1.4664125 1.5580816 1.5785780 1.6154563 1.6862091 1.7249854 1.7867563 1.8098402 1.8116936 1.8636745 1.9051464 1.9477318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1057.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 447.325 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.988 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.28571 0.04762 0.23810 57 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583193 -3.6573586 -3.6541767 -3.6532265 -3.6472434 -3.6463401 -2.1717009 -2.1716086 -2.1713027 -2.1712679 -2.1712592 -2.1712074 -2.1706980 -2.1706708 -2.1700393 -2.1699787 -1.8236506 -0.6222930 -0.6140069 -0.6059951 -0.4557598 -0.3886772 0.0378156 0.0635814 0.0785795 0.0854711 0.1210812 0.1241077 0.1486414 0.1995860 0.2170255 0.2188580 0.2294044 0.2411715 0.3949602 0.4144859 0.4710611 0.5257621 0.7270673 0.7548024 0.7626484 0.8698570 0.8963619 0.9080602 0.9272797 0.9567333 0.9792688 0.9863767 1.0465012 1.0557466 1.0804221 1.2332125 1.2594966 1.3021717 1.3971555 1.4436281 1.4655389 1.4991953 1.5484964 1.5708095 1.6149121 1.7090086 1.7397382 1.7736475 1.8212035 1.8319357 1.9081488 1.9214176 1.9592565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1897.401 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 742.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 261.710 Mflops Seclr4(Backtransform (CPU)) : 0.050 171.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.33333 0.09524 0.23810 58 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584292 -3.6563329 -3.6552132 -3.6531359 -3.6471383 -3.6464388 -2.1716788 -2.1715817 -2.1713071 -2.1712886 -2.1712356 -2.1711975 -2.1707038 -2.1706832 -2.1700361 -2.1699694 -1.8233620 -0.6250756 -0.6125878 -0.6070292 -0.4414374 -0.3890469 0.0312397 0.0705000 0.0850350 0.0944755 0.1050112 0.1339609 0.1439968 0.1890981 0.2092722 0.2117364 0.2231503 0.2344077 0.3833701 0.4132250 0.4599702 0.4973015 0.7379537 0.7664976 0.7976717 0.8570623 0.8694723 0.8937569 0.9197865 0.9463556 0.9747567 1.0104176 1.0846724 1.1044644 1.1131383 1.2288142 1.2508021 1.2856917 1.3976756 1.4359078 1.4914292 1.5150793 1.5472020 1.5758775 1.6373188 1.7157326 1.7540196 1.7780354 1.8406225 1.8521094 1.8701948 1.9178683 1.9637986 1.9849690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 899.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 131.287 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.8 K= 0.38095 0.14286 0.23810 59 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585475 -3.6563280 -3.6552371 -3.6530389 -3.6470260 -3.6465435 -2.1716220 -2.1715551 -2.1713291 -2.1713043 -2.1712145 -2.1711892 -2.1707168 -2.1706961 -2.1700150 -2.1699346 -1.8230567 -0.6269392 -0.6112825 -0.6087591 -0.4259876 -0.3894205 0.0230085 0.0593065 0.0944348 0.1060108 0.1107453 0.1403985 0.1435038 0.1747961 0.2034641 0.2087477 0.2192311 0.2255845 0.3739866 0.4034435 0.4448730 0.4644080 0.7312319 0.7705276 0.8148850 0.8337912 0.8533186 0.9008297 0.9278450 0.9510970 0.9948953 1.0459038 1.1087172 1.1263494 1.1545213 1.2037147 1.2603540 1.3088537 1.3941814 1.4233384 1.4917889 1.5321888 1.5681593 1.5949288 1.6597893 1.7248367 1.7369792 1.7958506 1.7993837 1.8550869 1.8812367 1.9144766 1.9514764 1.9906878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 879.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 330.129 Mflops Seclr4(Backtransform (CPU)) : 0.100 83.082 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.42857 0.19048 0.23810 60 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586635 -3.6574217 -3.6541699 -3.6529441 -3.6469173 -3.6466470 -2.1715840 -2.1715584 -2.1713633 -2.1713441 -2.1712043 -2.1711930 -2.1707223 -2.1707116 -2.1700160 -2.1699410 -1.8227619 -0.6277545 -0.6110103 -0.6102263 -0.4107806 -0.3897830 0.0168139 0.0400687 0.1080264 0.1191194 0.1243251 0.1387284 0.1500078 0.1614765 0.2015680 0.2044540 0.2152172 0.2208074 0.3622377 0.3889658 0.4259440 0.4318291 0.7247923 0.7528245 0.7817454 0.8210409 0.8869040 0.9124596 0.9434663 0.9894355 1.0240348 1.0619772 1.0967929 1.1342545 1.1818451 1.2099286 1.3127922 1.3274901 1.3688255 1.4654148 1.5022939 1.5183761 1.6012416 1.6162613 1.6379244 1.6728593 1.7552592 1.7795362 1.8133508 1.8449711 1.8864829 1.9303195 1.9800624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1571.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 804.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 274.949 Mflops Seclr4(Backtransform (CPU)) : 0.100 81.172 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.47619 0.23810 0.23810 61 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587660 -3.6583950 -3.6532246 -3.6528597 -3.6468195 -3.6467393 -2.1715608 -2.1715476 -2.1713670 -2.1713649 -2.1712039 -2.1711903 -2.1707236 -2.1707076 -2.1699946 -2.1699254 -1.8225032 -0.6275286 -0.6136117 -0.6094735 -0.3972515 -0.3901029 0.0139169 0.0234215 0.1209201 0.1306747 0.1338004 0.1425191 0.1518969 0.1537389 0.1961491 0.2027107 0.2137558 0.2234484 0.3459435 0.3699678 0.4000497 0.4091252 0.7210198 0.7312490 0.7681873 0.8131922 0.8965699 0.9153911 0.9627644 1.0338934 1.0522814 1.0701160 1.0987502 1.1184576 1.2088176 1.2596726 1.3020129 1.3478735 1.4252987 1.4761812 1.5303947 1.5411960 1.5640880 1.6118574 1.6185280 1.6431165 1.7539993 1.8027448 1.8324821 1.8396342 1.8753145 1.9667680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 891.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 343.687 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.28571 0.23810 62 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591628 -3.6588465 -3.6527935 -3.6524829 -3.6468123 -3.6467438 -2.1715337 -2.1715295 -2.1713911 -2.1713874 -2.1712077 -2.1711868 -2.1707208 -2.1706940 -2.1699876 -2.1699146 -1.8223021 -0.6263835 -0.6164053 -0.6090041 -0.3905585 -0.3864760 0.0109654 0.0142162 0.1303945 0.1333375 0.1388545 0.1425297 0.1548280 0.1620399 0.1873346 0.2016579 0.2203309 0.2283074 0.3292611 0.3457662 0.3747583 0.3947044 0.7153353 0.7236405 0.7671440 0.8119200 0.8928352 0.9061418 0.9580182 1.0320423 1.0910569 1.1033408 1.1138444 1.1336283 1.2407271 1.2790554 1.3059724 1.3687018 1.4489569 1.4892286 1.5070340 1.5586427 1.5803771 1.5887103 1.6333049 1.6428007 1.7596035 1.8104651 1.8292164 1.8512169 1.8793511 1.9149690 1.9930380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1817.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 760.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 302.854 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.723 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.57143 0.33333 0.23810 63 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596523 -3.6588978 -3.6527511 -3.6520116 -3.6468581 -3.6466950 -2.1715140 -2.1714868 -2.1713977 -2.1713802 -2.1712094 -2.1711746 -2.1707223 -2.1707091 -2.1699837 -2.1698940 -1.8221748 -0.6245262 -0.6192165 -0.6087599 -0.3907226 -0.3797888 0.0035326 0.0157617 0.1298628 0.1360924 0.1368437 0.1493486 0.1609173 0.1688851 0.1795029 0.2053543 0.2240784 0.2348892 0.3159939 0.3280078 0.3524776 0.3865760 0.7061266 0.7345527 0.7652017 0.8173998 0.8746466 0.9050774 0.9380466 1.0411121 1.0843789 1.0997710 1.1684936 1.1946890 1.2578304 1.2766981 1.3142038 1.3877973 1.4045507 1.4846846 1.5161826 1.5371576 1.6124342 1.6149741 1.6644293 1.6801878 1.7569533 1.7807502 1.8115147 1.8376915 1.8778210 1.9209600 1.9511344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1809.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 757.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 429.915 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.0, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.38095 0.23810 64 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598206 -3.6589148 -3.6527370 -3.6518497 -3.6468744 -3.6466787 -2.1714942 -2.1714680 -2.1714124 -2.1713938 -2.1712069 -2.1711799 -2.1707289 -2.1707172 -2.1699910 -2.1699090 -1.8221312 -0.6226801 -0.6213731 -0.6086865 -0.3907984 -0.3774893 0.0010257 0.0166460 0.1288168 0.1358747 0.1366385 0.1558923 0.1607049 0.1703767 0.1773068 0.2078100 0.2239976 0.2397708 0.3059404 0.3317253 0.3372239 0.3839978 0.7030751 0.7449382 0.7594316 0.8214976 0.8661555 0.9062615 0.9263928 1.0494737 1.0755414 1.0997604 1.2018942 1.2349833 1.2392067 1.2920593 1.2993577 1.3728256 1.4093141 1.4856116 1.4861937 1.5545055 1.6242026 1.6585467 1.6620684 1.6934657 1.7411067 1.7726134 1.8038223 1.8349850 1.8697939 1.9201328 1.9621255 1.9769564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1320.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 828.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 266.967 Mflops Seclr4(Backtransform (CPU)) : 0.050 173.425 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 1.04762 0.80952 0.23810 65 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588490 -3.6581568 -3.6533602 -3.6526802 -3.6473955 -3.6461978 -2.1717645 -2.1716328 -2.1712793 -2.1712643 -2.1712353 -2.1712015 -2.1706808 -2.1706377 -2.1700522 -2.1700186 -1.8240735 -0.6165315 -0.6150620 -0.6066499 -0.4763749 -0.3880817 0.0297115 0.0593149 0.0687579 0.0815990 0.1074910 0.1507688 0.1635380 0.2068612 0.2304702 0.2408534 0.2459457 0.2621873 0.3775076 0.4357802 0.4842700 0.5334950 0.7000395 0.7395426 0.7719895 0.8264000 0.8767163 0.9114202 0.9135791 0.9665659 0.9738568 1.0013757 1.0336763 1.0671547 1.1258922 1.1922543 1.2442573 1.3377003 1.3780539 1.4352749 1.4569372 1.4645309 1.5436734 1.5731494 1.6366731 1.6571194 1.7123035 1.7608915 1.7965465 1.8282981 1.8373266 1.8882745 1.9353449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1689.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 788.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 249.049 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.404 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.5 K= 1.09524 0.85714 0.23810 66 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591744 -3.6581218 -3.6533887 -3.6523544 -3.6474294 -3.6461668 -2.1717411 -2.1716191 -2.1713015 -2.1712629 -2.1712328 -2.1711928 -2.1706692 -2.1706376 -2.1700749 -2.1700359 -1.8241671 -0.6170366 -0.6118073 -0.6083933 -0.4809007 -0.3879391 0.0255544 0.0574891 0.0668488 0.0863469 0.1017845 0.1538918 0.1690567 0.2091003 0.2337262 0.2446096 0.2461802 0.2899428 0.3477870 0.4622123 0.4871007 0.5096878 0.7141997 0.7477496 0.7674331 0.8183724 0.8556131 0.8781141 0.9059823 0.9683774 0.9870421 1.0025570 1.0443848 1.0954811 1.1405916 1.2159025 1.2238370 1.3062061 1.3884608 1.4250107 1.4624513 1.4823520 1.5152645 1.5742632 1.6301999 1.6647834 1.6994369 1.7444871 1.7882504 1.7997076 1.8246862 1.9198973 1.9563744 1.9968484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1668.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 730.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 229.021 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.00000 0.28571 67 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579033 -3.6578183 -3.6537186 -3.6536354 -3.6472503 -3.6463348 -2.1717098 -2.1716287 -2.1713119 -2.1712641 -2.1712565 -2.1712054 -2.1706942 -2.1706672 -2.1700399 -2.1700092 -1.8236812 -0.6223909 -0.6142014 -0.6055134 -0.4564558 -0.3893438 0.0393271 0.0619804 0.0788289 0.0830843 0.1239011 0.1241936 0.1467219 0.2005670 0.2172295 0.2215960 0.2253206 0.2430636 0.3964065 0.4217005 0.4687928 0.5364956 0.7200028 0.7420713 0.7514057 0.8742957 0.9115358 0.9194843 0.9318549 0.9468911 0.9690844 1.0238095 1.0295166 1.0492032 1.0684068 1.2286045 1.2612590 1.3126211 1.3855910 1.4239678 1.4638915 1.4843795 1.5654258 1.5729072 1.6082308 1.7011735 1.7683707 1.7905255 1.8125240 1.8188823 1.8968696 1.9379698 1.9528714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.050 2316.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.580 134.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 413.606 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.216 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.8 K= 0.33333 0.04762 0.28571 68 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579653 -3.6569012 -3.6546421 -3.6535885 -3.6471529 -3.6464274 -2.1716769 -2.1716185 -2.1713105 -2.1712855 -2.1712451 -2.1712018 -2.1707282 -2.1706878 -2.1700477 -2.1699957 -1.8234506 -0.6254624 -0.6129350 -0.6056851 -0.4439707 -0.3905357 0.0354651 0.0671345 0.0851605 0.0891453 0.1091954 0.1334904 0.1399622 0.1947867 0.2092790 0.2109326 0.2185831 0.2369059 0.3862376 0.4328950 0.4598314 0.5205809 0.7266982 0.7535703 0.7647425 0.8774814 0.8917177 0.9073184 0.9264003 0.9536342 0.9752424 0.9884642 1.0529031 1.0792369 1.1131312 1.2283455 1.2693153 1.2974494 1.3830514 1.4176046 1.4765613 1.5025952 1.5515295 1.5807325 1.6201406 1.7315582 1.7449918 1.8002629 1.8271670 1.8440390 1.8713765 1.9217389 1.9822511 1.9991404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1856.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 903.393 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 254.671 Mflops Seclr4(Backtransform (CPU)) : 0.130 64.836 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 0.38095 0.09524 0.28571 69 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580782 -3.6558269 -3.6557271 -3.6534923 -3.6470434 -3.6465300 -2.1716377 -2.1715694 -2.1713229 -2.1712913 -2.1712256 -2.1711878 -2.1707122 -2.1706974 -2.1700308 -2.1699567 -1.8231945 -0.6276267 -0.6117158 -0.6067290 -0.4298877 -0.3919617 0.0283176 0.0622922 0.0926162 0.0988368 0.1081182 0.1352983 0.1432576 0.1811716 0.2024634 0.2092605 0.2136983 0.2286638 0.3802388 0.4293344 0.4480775 0.4913583 0.7199359 0.7733586 0.8047133 0.8498677 0.8548577 0.9022193 0.9274291 0.9540673 0.9735404 1.0249443 1.0773325 1.1206151 1.1403116 1.2097772 1.2617820 1.3178923 1.3997396 1.4037774 1.4982642 1.5118474 1.5487616 1.5849971 1.6402088 1.7278950 1.7455148 1.7781652 1.8004001 1.8489649 1.8853005 1.9444113 1.9597500 1.9981699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.8 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1078.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 309.496 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.14286 0.28571 70 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581950 -3.6568429 -3.6547322 -3.6533941 -3.6469306 -3.6466370 -2.1715971 -2.1715591 -2.1713420 -2.1713206 -2.1712100 -2.1711955 -2.1707144 -2.1707006 -2.1700118 -2.1699364 -1.8229366 -0.6286943 -0.6107018 -0.6085008 -0.4154645 -0.3935325 0.0222925 0.0463345 0.1039965 0.1109566 0.1182002 0.1322779 0.1505514 0.1667113 0.1998546 0.2068857 0.2126091 0.2206819 0.3741184 0.4152700 0.4346127 0.4565920 0.7148121 0.7731533 0.8065785 0.8303513 0.8579772 0.9192901 0.9338255 0.9532842 0.9994547 1.0562114 1.0974141 1.1169249 1.1743151 1.1835944 1.3142774 1.3177404 1.3854203 1.4548654 1.4906571 1.5225929 1.5783751 1.5872190 1.6242926 1.6698721 1.7551839 1.7681854 1.7993150 1.8683003 1.8997000 1.9290992 1.9761577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2218.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 756.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 366.736 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.141 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.19048 0.28571 71 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583043 -3.6578864 -3.6537140 -3.6533018 -3.6468260 -3.6467363 -2.1715707 -2.1715618 -2.1713602 -2.1713479 -2.1712026 -2.1711878 -2.1707239 -2.1707221 -2.1699933 -2.1699260 -1.8226996 -0.6286223 -0.6108464 -0.6099697 -0.4020332 -0.3951240 0.0193513 0.0305205 0.1157198 0.1233237 0.1282730 0.1329118 0.1524011 0.1555306 0.2004008 0.2042714 0.2108457 0.2202055 0.3634713 0.3945028 0.4196763 0.4239012 0.7126708 0.7575797 0.7776077 0.8203226 0.8999235 0.9217803 0.9494588 0.9829347 1.0348562 1.0454278 1.0976783 1.1153811 1.1788670 1.2395389 1.3172530 1.3256327 1.4283881 1.4789340 1.5207777 1.5227781 1.5520983 1.5896092 1.6065525 1.6411371 1.7410900 1.7962343 1.8074827 1.8626190 1.8898796 1.9647341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 832.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 279.088 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.52381 0.23810 0.28571 72 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587655 -3.6583956 -3.6532247 -3.6528601 -3.6468201 -3.6467391 -2.1715633 -2.1715497 -2.1713754 -2.1713727 -2.1712061 -2.1711873 -2.1707236 -2.1707189 -2.1699968 -2.1699255 -1.8225032 -0.6275013 -0.6136076 -0.6095158 -0.3965800 -0.3908362 0.0172974 0.0204787 0.1240269 0.1283556 0.1353843 0.1382859 0.1515516 0.1542489 0.1942776 0.2032893 0.2167891 0.2250774 0.3478226 0.3689438 0.3928149 0.4110245 0.7122298 0.7399053 0.7706198 0.8150648 0.9129932 0.9175619 0.9562386 1.0105017 1.0485713 1.0800004 1.0974407 1.1055046 1.2151456 1.2864545 1.3040849 1.3430205 1.4481417 1.4806671 1.5058662 1.5367560 1.5618148 1.5744879 1.6262539 1.6439076 1.7456277 1.8068951 1.8286735 1.8514822 1.8753051 1.9349520 1.9985658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 811.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 255.029 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 2.2 K= 0.57143 0.28571 0.28571 73 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594013 -3.6584612 -3.6531692 -3.6522456 -3.6468799 -3.6466771 -2.1715505 -2.1715186 -2.1714009 -2.1713654 -2.1712125 -2.1711888 -2.1707321 -2.1706968 -2.1699932 -2.1699036 -1.8223632 -0.6255312 -0.6166114 -0.6092790 -0.3976998 -0.3828705 0.0090320 0.0228488 0.1239063 0.1315843 0.1340224 0.1455834 0.1559949 0.1610753 0.1876279 0.2040492 0.2230418 0.2311333 0.3336709 0.3442856 0.3705319 0.4027997 0.7123193 0.7332054 0.7702398 0.8165242 0.8966672 0.9173093 0.9471241 1.0146751 1.0785081 1.0879937 1.1158146 1.1468526 1.2448166 1.2851230 1.3166411 1.3631699 1.3939999 1.4900647 1.5076574 1.5293719 1.5810316 1.5917975 1.6597969 1.6810863 1.7605822 1.7812403 1.8194860 1.8375078 1.8752904 1.9086281 1.9603844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1848.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 792.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 241.169 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.107 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.61905 0.33333 0.28571 74 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597334 -3.6584955 -3.6531398 -3.6519250 -3.6469125 -3.6466442 -2.1715237 -2.1714864 -2.1714055 -2.1713802 -2.1712245 -2.1711830 -2.1707241 -2.1707118 -2.1700032 -2.1699139 -1.8222905 -0.6230578 -0.6195769 -0.6091856 -0.3983140 -0.3787486 0.0047080 0.0252772 0.1222372 0.1319195 0.1326912 0.1498371 0.1631667 0.1650443 0.1835640 0.2059777 0.2237398 0.2367619 0.3218883 0.3368079 0.3532228 0.3984706 0.7100870 0.7410516 0.7632302 0.8233692 0.8832076 0.9172430 0.9299885 1.0296158 1.0673438 1.0865501 1.1606625 1.2084538 1.2462553 1.2660222 1.3095817 1.3472047 1.3945442 1.4813807 1.5021825 1.5440196 1.6066939 1.6275181 1.6635136 1.6839892 1.7478263 1.7820023 1.8120146 1.8319541 1.8700981 1.9153277 1.9602788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1938.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 726.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 292.590 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 1.04762 0.76190 0.28571 75 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586152 -3.6577798 -3.6537456 -3.6529205 -3.6473258 -3.6462624 -2.1717366 -2.1716038 -2.1712836 -2.1712587 -2.1712416 -2.1711991 -2.1706576 -2.1706490 -2.1700413 -2.1700018 -1.8238645 -0.6187660 -0.6152962 -0.6063255 -0.4662567 -0.3884500 0.0363772 0.0593510 0.0732095 0.0829967 0.1153744 0.1365698 0.1564566 0.2032623 0.2242477 0.2289897 0.2425003 0.2471674 0.3956839 0.4132948 0.4749476 0.5309448 0.7160880 0.7421687 0.7663056 0.8505479 0.8928998 0.9095923 0.9471737 0.9550025 0.9811954 0.9933354 1.0145860 1.0611011 1.1087430 1.2052401 1.2421109 1.3253808 1.3848111 1.4414345 1.4608760 1.4859411 1.5591990 1.5669367 1.6139322 1.6820276 1.7238051 1.7661013 1.7927458 1.8544478 1.8747551 1.8862912 1.9647267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1292.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 996.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 248.780 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 1.09524 0.80952 0.28571 76 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590954 -3.6577295 -3.6537872 -3.6524431 -3.6473743 -3.6462156 -2.1717472 -2.1716088 -2.1712898 -2.1712385 -2.1712364 -2.1711895 -2.1706875 -2.1706538 -2.1700431 -2.1699918 -1.8239824 -0.6162546 -0.6148302 -0.6081166 -0.4725156 -0.3878976 0.0317956 0.0578085 0.0695187 0.0875117 0.1082989 0.1421868 0.1644713 0.2063672 0.2290453 0.2339758 0.2471652 0.2680528 0.3624573 0.4367759 0.4771670 0.5088462 0.7285350 0.7529525 0.7853038 0.8243457 0.8726011 0.8978890 0.9171157 0.9580708 0.9775892 0.9984270 1.0268451 1.0864386 1.1373396 1.2133010 1.2194458 1.3062515 1.3915204 1.4485038 1.4753119 1.5073500 1.5353789 1.5688589 1.6217312 1.6371822 1.7094558 1.7440404 1.7777492 1.8011468 1.8703666 1.9346181 1.9613162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1938.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 872.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 132.541 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 4.0 K= 1.14286 0.85714 0.28571 77 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592611 -3.6577125 -3.6538018 -3.6522782 -3.6473920 -3.6461999 -2.1717293 -2.1715978 -2.1712993 -2.1712503 -2.1712370 -2.1711900 -2.1706705 -2.1706459 -2.1700720 -2.1699891 -1.8240230 -0.6164451 -0.6123405 -0.6099903 -0.4746681 -0.3877111 0.0299378 0.0571255 0.0682533 0.0907058 0.1047462 0.1438018 0.1670254 0.2078031 0.2307588 0.2360499 0.2473630 0.2850456 0.3417216 0.4585431 0.4694232 0.4946610 0.7384165 0.7644686 0.7814616 0.8283630 0.8573184 0.8896869 0.8956331 0.9608947 0.9827070 0.9993576 1.0350725 1.1023261 1.1328325 1.2099413 1.2355038 1.2885144 1.4064579 1.4424671 1.4948358 1.4973844 1.5187097 1.5879846 1.5989770 1.6634983 1.6721483 1.7338441 1.7785859 1.7810062 1.8668227 1.9370550 1.9957055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1889.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 708.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 211.881 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.085 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.7 K= 0.33333 0.00000 0.33333 78 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575022 -3.6573982 -3.6541465 -3.6540430 -3.6471573 -3.6464223 -2.1716748 -2.1716079 -2.1712959 -2.1712742 -2.1712406 -2.1711879 -2.1707185 -2.1706781 -2.1700392 -2.1699682 -1.8234809 -0.6255765 -0.6130987 -0.6052200 -0.4447068 -0.3911393 0.0373180 0.0648295 0.0859693 0.0870575 0.1110913 0.1333564 0.1381688 0.1976036 0.2092915 0.2099677 0.2163885 0.2387586 0.3888807 0.4405354 0.4575526 0.5308435 0.7199607 0.7433822 0.7511896 0.8837470 0.9015204 0.9167052 0.9393490 0.9419061 0.9724310 1.0140025 1.0275065 1.0737387 1.1127848 1.2231137 1.2743551 1.3012253 1.3685049 1.4019488 1.4653122 1.4945392 1.5762023 1.5878599 1.6072853 1.7264017 1.7706410 1.7859314 1.8276959 1.8476222 1.8773099 1.9155226 1.9943936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 846.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 245.369 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 0.38095 0.04762 0.33333 79 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575607 -3.6564183 -3.6551323 -3.6539977 -3.6470533 -3.6465222 -2.1716402 -2.1716029 -2.1713079 -2.1712927 -2.1712364 -2.1711935 -2.1707317 -2.1706966 -2.1700386 -2.1699618 -1.8232824 -0.6280557 -0.6120126 -0.6054241 -0.4323056 -0.3935443 0.0322973 0.0622028 0.0925694 0.0938874 0.1078783 0.1311335 0.1433460 0.1884652 0.2016764 0.2045417 0.2114695 0.2309836 0.3850769 0.4465918 0.4516742 0.5140134 0.7097593 0.7627303 0.7721888 0.8666651 0.8809665 0.8993220 0.9408878 0.9569157 0.9782756 1.0050989 1.0475670 1.0991623 1.1436084 1.2110998 1.2674290 1.3283939 1.3739527 1.3961838 1.4779210 1.5014819 1.5697775 1.5934849 1.6222718 1.7377593 1.7431274 1.7681835 1.8023658 1.8169929 1.9185582 1.9434684 1.9851489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 846.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 406.737 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.09524 0.33333 80 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576747 -3.6562433 -3.6553204 -3.6538984 -3.6469423 -3.6466291 -2.1716254 -2.1715816 -2.1713330 -2.1713095 -2.1712247 -2.1711931 -2.1707181 -2.1707150 -2.1700278 -2.1699633 -1.8230738 -0.6294274 -0.6110840 -0.6065132 -0.4190835 -0.3963301 0.0270770 0.0503369 0.1015457 0.1041739 0.1140099 0.1267173 0.1520106 0.1733183 0.1972971 0.2052859 0.2091550 0.2228696 0.3831430 0.4326615 0.4478551 0.4832835 0.7039314 0.7786530 0.8120938 0.8384367 0.8473089 0.8972028 0.9393592 0.9659843 0.9834503 1.0440670 1.0703387 1.1207167 1.1529312 1.1762025 1.3108870 1.3151259 1.3817205 1.4482842 1.4947511 1.5057888 1.5707288 1.5808130 1.6177485 1.6666040 1.7548246 1.7634813 1.7790162 1.8509277 1.9298961 1.9438653 1.9973306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1044.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 262.161 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.695 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.47619 0.14286 0.33333 81 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577865 -3.6573330 -3.6542502 -3.6538006 -3.6468328 -3.6467336 -2.1715837 -2.1715716 -2.1713477 -2.1713258 -2.1711996 -2.1711938 -2.1707165 -2.1707150 -2.1699948 -2.1699478 -1.8228738 -0.6295910 -0.6104124 -0.6083647 -0.4062859 -0.3992654 0.0243125 0.0365761 0.1111789 0.1160130 0.1226839 0.1245658 0.1555153 0.1602913 0.1998962 0.2034607 0.2087110 0.2190649 0.3784586 0.4144447 0.4375694 0.4467958 0.7025861 0.7764047 0.8018836 0.8274907 0.8615833 0.9243350 0.9417159 0.9622934 1.0111762 1.0531418 1.0919419 1.1076583 1.1547353 1.2092582 1.3107207 1.3175871 1.4343409 1.4832832 1.5070965 1.5213715 1.5410015 1.5720874 1.5962809 1.6320769 1.7384186 1.7861760 1.7967405 1.8643508 1.9087004 1.9562102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 845.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 137.906 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 3.6 K= 0.52381 0.19048 0.33333 82 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583031 -3.6578868 -3.6537133 -3.6533018 -3.6468264 -3.6467350 -2.1715794 -2.1715559 -2.1713500 -2.1713402 -2.1711976 -2.1711834 -2.1707189 -2.1707124 -2.1699894 -2.1699229 -1.8226995 -0.6285938 -0.6108435 -0.6100126 -0.4021396 -0.3950214 0.0228027 0.0269874 0.1176909 0.1229849 0.1286947 0.1302164 0.1528840 0.1549377 0.1995648 0.2031296 0.2121927 0.2229061 0.3670348 0.3921965 0.4124512 0.4275888 0.7032942 0.7665430 0.7770275 0.8202837 0.9005949 0.9369876 0.9511760 0.9800217 1.0254370 1.0458261 1.0935788 1.1051817 1.1833441 1.2631920 1.3029883 1.3256605 1.4509003 1.4812796 1.4990933 1.5154618 1.5533735 1.5640558 1.6196564 1.6393977 1.7342005 1.8053782 1.8100092 1.8610022 1.8917328 1.9562360 1.9925649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1035.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 241.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.347 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 0.57143 0.23810 0.33333 83 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590680 -3.6579647 -3.6536457 -3.6525582 -3.6469003 -3.6466602 -2.1715758 -2.1715337 -2.1713800 -2.1713564 -2.1712126 -2.1711850 -2.1707128 -2.1707002 -2.1699884 -2.1699227 -1.8225648 -0.6266121 -0.6137896 -0.6098292 -0.4044862 -0.3864031 0.0149074 0.0297412 0.1173553 0.1254049 0.1297910 0.1405961 0.1534125 0.1568922 0.1946535 0.2036195 0.2209452 0.2291653 0.3512119 0.3651948 0.3900034 0.4189437 0.7054309 0.7509112 0.7756179 0.8169169 0.9140401 0.9306745 0.9503155 0.9933117 1.0463428 1.0720213 1.0966872 1.1052928 1.2222308 1.2920726 1.3016653 1.3425110 1.3935078 1.4801329 1.4897976 1.5229876 1.5674071 1.5850941 1.6572077 1.6719195 1.7521228 1.7879383 1.8234520 1.8567339 1.8627477 1.9061616 1.9686995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 832.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 399.775 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.107 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.61905 0.28571 0.33333 84 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595563 -3.6580145 -3.6536027 -3.6520850 -3.6469468 -3.6466123 -2.1715557 -2.1715101 -2.1714004 -2.1713542 -2.1712188 -2.1711771 -2.1707272 -2.1707019 -2.1699872 -2.1699199 -1.8224799 -0.6239414 -0.6169855 -0.6097710 -0.4060587 -0.3810076 0.0095018 0.0340914 0.1149621 0.1255774 0.1286552 0.1465282 0.1569195 0.1640221 0.1915140 0.2052886 0.2240412 0.2352946 0.3398250 0.3437012 0.3743828 0.4134257 0.7090900 0.7459220 0.7707233 0.8218494 0.9056964 0.9270692 0.9355481 1.0089414 1.0648798 1.0721796 1.1109355 1.1569197 1.2395909 1.2656967 1.3098213 1.3310955 1.3837680 1.4777638 1.5075351 1.5369295 1.5818804 1.5899614 1.6675847 1.6995403 1.7452569 1.7654170 1.8239824 1.8439299 1.8703610 1.9136290 1.9522983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 824.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 407.333 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.573 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.33333 0.33333 85 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597237 -3.6580316 -3.6535867 -3.6519231 -3.6469623 -3.6465957 -2.1715307 -2.1714928 -2.1713803 -2.1713556 -2.1712104 -2.1711749 -2.1707331 -2.1707252 -2.1700000 -2.1699236 -1.8224510 -0.6216619 -0.6194288 -0.6097614 -0.4066122 -0.3791764 0.0076697 0.0360697 0.1137965 0.1249198 0.1285212 0.1481053 0.1583470 0.1685904 0.1908832 0.2061861 0.2228536 0.2384264 0.3339376 0.3385682 0.3675151 0.4115025 0.7107145 0.7499516 0.7622785 0.8271643 0.9017057 0.9247330 0.9260282 1.0257280 1.0521847 1.0714564 1.1351431 1.2111029 1.2262834 1.2281010 1.3114104 1.3176299 1.3938518 1.4821828 1.5122338 1.5465772 1.6073247 1.6125726 1.6435548 1.6546067 1.7432890 1.7825424 1.8222943 1.8610164 1.8695345 1.9140845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1668.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 778.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 333.717 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.789 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.71429 0.33333 86 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583191 -3.6573585 -3.6541767 -3.6532267 -3.6472450 -3.6463393 -2.1717014 -2.1716095 -2.1713212 -2.1712654 -2.1712630 -2.1711984 -2.1707043 -2.1706738 -2.1700398 -2.1699770 -1.8236505 -0.6222426 -0.6141705 -0.6059937 -0.4551508 -0.3892585 0.0384852 0.0615198 0.0802027 0.0855643 0.1206116 0.1240910 0.1483484 0.1990415 0.2170335 0.2186065 0.2291849 0.2445229 0.3981277 0.4141175 0.4647158 0.5273655 0.7295648 0.7379829 0.7583933 0.8700741 0.9014903 0.9168372 0.9285593 0.9561846 0.9784924 0.9975084 1.0509584 1.0665282 1.0927949 1.2219426 1.2489451 1.2936214 1.3787577 1.4353291 1.4615165 1.4960066 1.5570908 1.5842847 1.6072797 1.7085719 1.7471577 1.7831950 1.8111896 1.8485961 1.9008145 1.9179802 1.9624124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1913.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 906.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 157.834 Mflops Seclr4(Backtransform (CPU)) : 0.110 77.061 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 3.5 K= 1.09524 0.76190 0.33333 87 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589426 -3.6572944 -3.6542314 -3.6526051 -3.6473068 -3.6462785 -2.1717095 -2.1715799 -2.1712902 -2.1712523 -2.1712400 -2.1711838 -2.1707024 -2.1706718 -2.1700397 -2.1699800 -1.8237742 -0.6184661 -0.6150106 -0.6077563 -0.4626927 -0.3879788 0.0358470 0.0587453 0.0757945 0.0889910 0.1160983 0.1277249 0.1583732 0.2018774 0.2232006 0.2242275 0.2457746 0.2502664 0.3786823 0.4147703 0.4682594 0.5072964 0.7421350 0.7468600 0.7854342 0.8389268 0.8848828 0.8975309 0.9426244 0.9632048 0.9758886 0.9974985 1.0168775 1.0878259 1.1374572 1.2134564 1.2153374 1.2926812 1.3916418 1.4548226 1.4841916 1.5116492 1.5434532 1.5743106 1.6165223 1.6578814 1.7251624 1.7382776 1.7876652 1.8254157 1.9033357 1.9346944 1.9828298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1447.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 965.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 321.693 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.052 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.14286 0.80952 0.33333 88 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592697 -3.6572607 -3.6542609 -3.6522804 -3.6473399 -3.6462472 -2.1717325 -2.1715945 -2.1712845 -2.1712563 -2.1712445 -2.1711800 -2.1707022 -2.1706559 -2.1700460 -2.1699784 -1.8238395 -0.6157506 -0.6145836 -0.6102482 -0.4666465 -0.3873350 0.0333638 0.0572488 0.0734672 0.0936647 0.1102371 0.1310886 0.1634088 0.2046815 0.2266132 0.2284697 0.2479667 0.2687610 0.3477558 0.4378697 0.4612373 0.4883111 0.7516111 0.7681304 0.7996685 0.8245431 0.8632819 0.8937993 0.9288012 0.9554652 0.9615532 1.0090427 1.0329163 1.1025622 1.1357973 1.1972742 1.2402768 1.2770913 1.4134076 1.4635313 1.4934151 1.5239058 1.5352723 1.5787325 1.6027823 1.6429146 1.6845249 1.7335424 1.7658113 1.7814445 1.9060497 1.9581101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1034.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 243.517 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 0.38095 0.00000 0.38095 89 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570620 -3.6569419 -3.6546094 -3.6544904 -3.6470566 -3.6465197 -2.1716612 -2.1716058 -2.1713190 -2.1712903 -2.1712444 -2.1711938 -2.1707453 -2.1707114 -2.1700460 -2.1699717 -1.8233126 -0.6281874 -0.6121458 -0.6049742 -0.4331101 -0.3940651 0.0341000 0.0607705 0.0920647 0.0934614 0.1080717 0.1294238 0.1434056 0.1945015 0.1984994 0.2013842 0.2110905 0.2326339 0.3888415 0.4453792 0.4584729 0.5241265 0.7025697 0.7547376 0.7585002 0.8758030 0.8818207 0.9117065 0.9367034 0.9695714 0.9864087 0.9990258 1.0376770 1.0943163 1.1413155 1.2076113 1.2700886 1.3389773 1.3437328 1.3899863 1.4656522 1.4962788 1.5949109 1.6009552 1.6132956 1.7395000 1.7527305 1.7659881 1.7918860 1.8082978 1.9273608 1.9501203 1.9914874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1030.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 268.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.082 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.42857 0.04762 0.38095 90 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571160 -3.6559197 -3.6556371 -3.6544465 -3.6469485 -3.6466241 -2.1716448 -2.1716068 -2.1713245 -2.1713035 -2.1712337 -2.1711835 -2.1707429 -2.1707205 -2.1700364 -2.1699643 -1.8231612 -0.6298878 -0.6113392 -0.6052366 -0.4214116 -0.3979896 0.0305490 0.0519390 0.0996405 0.1007816 0.1119818 0.1225025 0.1533782 0.1807774 0.1952466 0.1976431 0.2097359 0.2247264 0.3898475 0.4347423 0.4672035 0.5059701 0.6944631 0.7702478 0.7800199 0.8505130 0.8755266 0.8892223 0.9403741 0.9786969 0.9905332 1.0154995 1.0560592 1.1215306 1.1336397 1.1759600 1.3106786 1.3137381 1.3663831 1.4408218 1.4771068 1.4996932 1.5787203 1.5945438 1.6229112 1.6652737 1.7429580 1.7610133 1.7736173 1.8181748 1.9552210 1.9708865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1889.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 809.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 346.126 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.082 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.47619 0.09524 0.38095 91 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572275 -3.6567469 -3.6548231 -3.6543455 -3.6468376 -3.6467317 -2.1716132 -2.1715978 -2.1713378 -2.1713140 -2.1712215 -2.1711932 -2.1707435 -2.1707233 -2.1700182 -2.1699469 -1.8230105 -0.6303495 -0.6107627 -0.6064003 -0.4096943 -0.4022528 0.0283220 0.0411389 0.1078339 0.1102492 0.1175634 0.1189192 0.1595192 0.1662088 0.1956975 0.1987686 0.2094654 0.2195961 0.3899701 0.4219405 0.4607158 0.4738192 0.6928208 0.7811366 0.8172984 0.8291703 0.8461659 0.8903328 0.9427648 0.9862474 0.9980363 1.0546249 1.0668611 1.1093163 1.1453560 1.1754043 1.3049818 1.3084715 1.4316814 1.4820505 1.5017571 1.5114509 1.5287005 1.5820766 1.5971095 1.6258258 1.7375832 1.7675380 1.7905224 1.8442323 1.9263469 1.9751660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1044.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 436.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.927 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.52381 0.14286 0.38095 92 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577863 -3.6573322 -3.6542508 -3.6538004 -3.6468323 -3.6467341 -2.1715822 -2.1715654 -2.1713552 -2.1713226 -2.1712146 -2.1711907 -2.1707177 -2.1707149 -2.1700055 -2.1699341 -1.8228737 -0.6295649 -0.6104518 -0.6083631 -0.4068019 -0.3987166 0.0271033 0.0332830 0.1123108 0.1168723 0.1221954 0.1231357 0.1556718 0.1599675 0.1999176 0.2029125 0.2075256 0.2220089 0.3839625 0.4084230 0.4344991 0.4497262 0.6947464 0.7804635 0.8012070 0.8279296 0.8604773 0.9216257 0.9460201 0.9809391 1.0201959 1.0372383 1.0829562 1.1104161 1.1498189 1.2271801 1.2939868 1.3164999 1.4489532 1.4812377 1.4949218 1.5099308 1.5419822 1.5609911 1.6177806 1.6279484 1.7313998 1.7884475 1.8173019 1.8448371 1.9221190 1.9593060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 983.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 257.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.2, HORB = 0.0, DIAG = 2.1 K= 0.57143 0.19048 0.38095 93 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586623 -3.6574207 -3.6541709 -3.6529437 -3.6469176 -3.6466476 -2.1715949 -2.1715365 -2.1713672 -2.1713324 -2.1712147 -2.1711889 -2.1707172 -2.1707026 -2.1699971 -2.1699443 -1.8227617 -0.6276731 -0.6110017 -0.6103589 -0.4105939 -0.3899931 0.0206165 0.0360307 0.1112603 0.1187030 0.1233813 0.1352706 0.1506038 0.1604741 0.1999381 0.2023767 0.2172928 0.2281901 0.3701517 0.3868704 0.4084459 0.4369759 0.6978662 0.7761051 0.7810255 0.8216373 0.8973836 0.9328669 0.9540305 0.9909956 1.0136182 1.0486442 1.0773928 1.1088953 1.1932517 1.2679229 1.2883414 1.3278595 1.3966741 1.4615117 1.4808851 1.5160470 1.5661006 1.5884125 1.6413975 1.6661155 1.7514931 1.7919212 1.8178669 1.8507576 1.8949455 1.9182981 1.9643080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1873.075 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 802.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 274.109 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.809 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.61905 0.23810 0.38095 94 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592955 -3.6574852 -3.6541135 -3.6523282 -3.6469787 -3.6465847 -2.1715906 -2.1715278 -2.1713857 -2.1713558 -2.1712236 -2.1711839 -2.1707258 -2.1707123 -2.1699951 -2.1699267 -1.8226827 -0.6249396 -0.6141338 -0.6103891 -0.4134806 -0.3838606 0.0149036 0.0422536 0.1077051 0.1192205 0.1230124 0.1442728 0.1496206 0.1655055 0.1981022 0.2050286 0.2240626 0.2348320 0.3536097 0.3617195 0.3950604 0.4286173 0.7030207 0.7617887 0.7796281 0.8216949 0.9198695 0.9237189 0.9428076 0.9986605 1.0440412 1.0582880 1.0921120 1.1065300 1.2262546 1.2624278 1.2915359 1.3151314 1.3883511 1.4553204 1.4971111 1.5314405 1.5684150 1.5836877 1.6659722 1.7132174 1.7363312 1.7683237 1.8241168 1.8584008 1.8720603 1.9026064 1.9493225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1825.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 782.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 216.838 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 0.66667 0.28571 0.38095 95 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596261 -3.6575179 -3.6540822 -3.6520058 -3.6470098 -3.6465510 -2.1715665 -2.1715037 -2.1713483 -2.1713374 -2.1712067 -2.1711738 -2.1707151 -2.1706965 -2.1699850 -2.1699120 -1.8226419 -0.6218494 -0.6173852 -0.6104352 -0.4150338 -0.3807222 0.0119065 0.0470718 0.1048396 0.1177000 0.1237675 0.1472345 0.1504620 0.1722246 0.1994071 0.2069985 0.2231098 0.2397788 0.3408316 0.3506070 0.3861550 0.4247342 0.7088627 0.7589658 0.7688457 0.8298380 0.9140649 0.9231504 0.9337744 1.0198669 1.0491148 1.0576532 1.0962595 1.1597855 1.2113043 1.2284159 1.2955539 1.3056791 1.3996045 1.4809619 1.5199815 1.5446156 1.5750020 1.5981672 1.6308129 1.6692815 1.7253739 1.7773904 1.8297145 1.8615465 1.8947809 1.9231970 1.9732447 1.9989682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 820.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 228.506 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.988 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 1.04762 0.66667 0.38095 96 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579650 -3.6569011 -3.6546421 -3.6535886 -3.6471530 -3.6464261 -2.1716768 -2.1716194 -2.1713197 -2.1712804 -2.1712396 -2.1711901 -2.1707303 -2.1706869 -2.1700420 -2.1699623 -1.8234505 -0.6254088 -0.6130622 -0.6056841 -0.4436167 -0.3908247 0.0362306 0.0640974 0.0873781 0.0893377 0.1087739 0.1334797 0.1396915 0.1942514 0.2092795 0.2104567 0.2183772 0.2400437 0.3910416 0.4321057 0.4534974 0.5225953 0.7156258 0.7482696 0.7618239 0.8755240 0.8912377 0.9098961 0.9434836 0.9532861 0.9812511 0.9947216 1.0645062 1.0954003 1.1107335 1.2160973 1.2575246 1.2897695 1.3629041 1.4081196 1.4655104 1.4981743 1.5694344 1.5991469 1.6137934 1.7367412 1.7453497 1.8115336 1.8254552 1.8491541 1.8778731 1.9102292 1.9893038 1.9951058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 825.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 403.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.71429 0.38095 97 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587186 -3.6568254 -3.6547102 -3.6528371 -3.6472282 -3.6463533 -2.1716757 -2.1715733 -2.1713010 -2.1712664 -2.1712413 -2.1711911 -2.1706850 -2.1706671 -2.1700322 -2.1699687 -1.8235610 -0.6218633 -0.6139102 -0.6073781 -0.4519265 -0.3884455 0.0354461 0.0630603 0.0831373 0.0913092 0.1128078 0.1247791 0.1510164 0.1957289 0.2159432 0.2165688 0.2338101 0.2455789 0.3952408 0.3995960 0.4583329 0.5048079 0.7296972 0.7551235 0.7866415 0.8480890 0.8825491 0.9153666 0.9284390 0.9665540 0.9839439 0.9968703 1.0533138 1.0985830 1.1320516 1.2059753 1.2371520 1.2663319 1.3820601 1.4577346 1.4675061 1.5097638 1.5435984 1.6064580 1.6079546 1.7022378 1.7268222 1.7554055 1.8217872 1.8558409 1.8951691 1.9404535 1.9760963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2316.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 755.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 219.544 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.039 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 2.7 K= 1.14286 0.76190 0.38095 98 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592016 -3.6567768 -3.6547551 -3.6523604 -3.6472764 -3.6463072 -2.1717012 -2.1715718 -2.1713086 -2.1712775 -2.1712473 -2.1711869 -2.1707121 -2.1706882 -2.1700388 -2.1699805 -1.8236326 -0.6180404 -0.6144927 -0.6099304 -0.4572518 -0.3870052 0.0334364 0.0612279 0.0804559 0.0959744 0.1164083 0.1177379 0.1585266 0.1992262 0.2214052 0.2217364 0.2460532 0.2522450 0.3595366 0.4153482 0.4561299 0.4836968 0.7452555 0.7699345 0.8122303 0.8220553 0.8717898 0.9006516 0.9404308 0.9553019 0.9808074 1.0155173 1.0302777 1.1098595 1.1485531 1.1843491 1.2349754 1.2678113 1.4103685 1.4647952 1.5137497 1.5167606 1.5323416 1.5921638 1.6264263 1.6362649 1.6932774 1.7419144 1.7817504 1.8002924 1.9207351 1.9733715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1668.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 834.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 249.841 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.236 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 1.19048 0.80952 0.38095 99 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593670 -3.6567599 -3.6547703 -3.6521968 -3.6472934 -3.6462909 -2.1717310 -2.1715681 -2.1712898 -2.1712874 -2.1712484 -2.1711837 -2.1707032 -2.1706757 -2.1700412 -2.1699700 -1.8236574 -0.6155504 -0.6144971 -0.6121697 -0.4590854 -0.3865250 0.0324935 0.0604583 0.0795282 0.0989033 0.1142517 0.1178439 0.1607493 0.2009545 0.2231869 0.2247759 0.2475892 0.2607728 0.3421268 0.4334204 0.4417171 0.4768096 0.7557190 0.7807023 0.7953967 0.8350345 0.8647661 0.9024488 0.9419039 0.9511743 0.9586159 1.0258740 1.0408690 1.1117294 1.1379306 1.1765961 1.2549093 1.2600242 1.4372015 1.4698220 1.5031709 1.5309532 1.5388271 1.5702965 1.6154117 1.6552759 1.6673729 1.7314434 1.7616134 1.7803848 1.9166908 1.9837835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1897.401 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 794.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 297.631 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.655 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.42857 0.00000 0.42857 100 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565911 -3.6564590 -3.6550975 -3.6549661 -3.6469504 -3.6466230 -2.1716446 -2.1716152 -2.1713320 -2.1712979 -2.1712356 -2.1711798 -2.1707567 -2.1707248 -2.1700423 -2.1699695 -1.8231912 -0.6300353 -0.6114446 -0.6047965 -0.4222847 -0.3984424 0.0321802 0.0514954 0.0980506 0.1011713 0.1113581 0.1208060 0.1539281 0.1871417 0.1910438 0.1944758 0.2095687 0.2260671 0.3944493 0.4327419 0.4746771 0.5162224 0.6884152 0.7637616 0.7662136 0.8615700 0.8666763 0.9099584 0.9361830 0.9862614 0.9944841 1.0057241 1.0562908 1.1184345 1.1284745 1.1725577 1.3075011 1.3109829 1.3563959 1.4349859 1.4666200 1.4990003 1.5728244 1.6130984 1.6363593 1.6664582 1.7400432 1.7642658 1.7662168 1.8015568 1.9536035 1.9897666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 797.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 227.529 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.667 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.47619 0.04762 0.42857 101 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566402 -3.6561434 -3.6554184 -3.6549237 -3.6468399 -3.6467311 -2.1716440 -2.1716189 -2.1713495 -2.1713029 -2.1712328 -2.1711898 -2.1707464 -2.1707390 -2.1700247 -2.1699627 -1.8230977 -0.6308305 -0.6109896 -0.6051385 -0.4119656 -0.4039703 0.0309919 0.0438388 0.1058416 0.1068521 0.1139894 0.1154943 0.1631855 0.1723495 0.1916253 0.1925634 0.2104264 0.2204076 0.3980618 0.4230729 0.4801167 0.4975518 0.6849054 0.7738238 0.7850541 0.8409299 0.8701250 0.8848042 0.9389204 0.9900852 1.0113109 1.0207251 1.0702786 1.1131166 1.1426989 1.1471235 1.2942044 1.3073893 1.4276428 1.4735050 1.4785293 1.5114915 1.5294217 1.5932169 1.6140073 1.6326105 1.7371007 1.7461342 1.7830443 1.8157370 1.9504118 1.9980059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 816.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 192.968 Mflops Seclr4(Backtransform (CPU)) : 0.270 30.852 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 3.1 K= 0.52381 0.09524 0.42857 102 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572286 -3.6567464 -3.6548238 -3.6543450 -3.6468368 -3.6467331 -2.1716158 -2.1715940 -2.1713606 -2.1713191 -2.1712227 -2.1711996 -2.1707389 -2.1707357 -2.1700186 -2.1699485 -1.8230105 -0.6303298 -0.6107930 -0.6063993 -0.4102590 -0.4016459 0.0301216 0.0386993 0.1084961 0.1109231 0.1176396 0.1178591 0.1595569 0.1660658 0.1957084 0.1987520 0.2079860 0.2217495 0.3961993 0.4154277 0.4586470 0.4764097 0.6874460 0.7811953 0.8160983 0.8273185 0.8486204 0.8897648 0.9427051 1.0010562 1.0074050 1.0490878 1.0637741 1.1118609 1.1319040 1.1879850 1.2892552 1.3081984 1.4391447 1.4774506 1.4855311 1.5171236 1.5231156 1.5789722 1.6176563 1.6258120 1.7309903 1.7702020 1.8143725 1.8248351 1.9294782 1.9759861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1865.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 883.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 406.912 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.14286 0.42857 103 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581941 -3.6568429 -3.6547335 -3.6533936 -3.6469311 -3.6466370 -2.1715983 -2.1715578 -2.1713497 -2.1713274 -2.1712242 -2.1711829 -2.1707182 -2.1707104 -2.1700054 -2.1699374 -1.8229365 -0.6286209 -0.6108240 -0.6084953 -0.4156457 -0.3932746 0.0256402 0.0414863 0.1066588 0.1113239 0.1174838 0.1302780 0.1507129 0.1661022 0.1998618 0.2040618 0.2118908 0.2277853 0.3858655 0.4071563 0.4250652 0.4603945 0.6921162 0.7835635 0.8054437 0.8315867 0.8548940 0.9193809 0.9472230 0.9908373 1.0159376 1.0342501 1.0710756 1.1155998 1.1614003 1.2267893 1.2829811 1.3169141 1.3920711 1.4472915 1.4775414 1.5121361 1.5708559 1.5930900 1.6225828 1.6659477 1.7495760 1.7901226 1.8141425 1.8444100 1.9296888 1.9453660 1.9587258 1.9800753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1865.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 860.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 434.566 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.19048 0.42857 104 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589561 -3.6569183 -3.6546622 -3.6526477 -3.6470056 -3.6465620 -2.1716100 -2.1715304 -2.1713613 -2.1713375 -2.1712181 -2.1711862 -2.1707127 -2.1707007 -2.1699908 -2.1699280 -1.8228807 -0.6259329 -0.6113120 -0.6109705 -0.4201191 -0.3868919 0.0204774 0.0490152 0.1018911 0.1132520 0.1157123 0.1415392 0.1453697 0.1688273 0.2025932 0.2045294 0.2225075 0.2347562 0.3716939 0.3793178 0.4136301 0.4461576 0.6981622 0.7817135 0.7893738 0.8258027 0.8926586 0.9229871 0.9450449 1.0081045 1.0106176 1.0459927 1.0720747 1.1047899 1.2055652 1.2531100 1.2590578 1.3021390 1.3972749 1.4262686 1.4832684 1.5241375 1.5715286 1.5879592 1.6494488 1.7230216 1.7432088 1.7807442 1.8114790 1.8649921 1.8881022 1.9048829 1.9425461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1612.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 806.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 204.289 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.66667 0.23810 0.42857 105 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594429 -3.6569668 -3.6546172 -3.6521731 -3.6470526 -3.6465143 -2.1716090 -2.1715325 -2.1713594 -2.1713366 -2.1712267 -2.1711849 -2.1707179 -2.1707070 -2.1699989 -2.1699343 -1.8228462 -0.6226433 -0.6145796 -0.6111434 -0.4230562 -0.3829539 0.0169543 0.0569373 0.0968992 0.1111254 0.1176860 0.1422555 0.1480747 0.1750673 0.2053584 0.2080251 0.2252729 0.2407008 0.3490771 0.3678850 0.4052157 0.4381557 0.7064583 0.7720188 0.7801439 0.8313057 0.9101739 0.9245273 0.9326070 1.0122842 1.0387635 1.0543378 1.0787042 1.1066858 1.2011078 1.2267376 1.2724240 1.2907213 1.4114419 1.4572101 1.5072070 1.5378380 1.5714089 1.5809636 1.6521805 1.6855466 1.6997209 1.7873105 1.8226759 1.8679820 1.8953227 1.9139307 1.9611231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1848.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 811.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 228.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.71429 0.28571 0.42857 106 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596091 -3.6569835 -3.6546008 -3.6520105 -3.6470688 -3.6464959 -2.1716059 -2.1715224 -2.1713413 -2.1713173 -2.1711993 -2.1711743 -2.1707251 -2.1706936 -2.1700074 -2.1699014 -1.8228345 -0.6200935 -0.6171084 -0.6112095 -0.4240787 -0.3816275 0.0157242 0.0606249 0.0944967 0.1098478 0.1189183 0.1411846 0.1497890 0.1785477 0.2093549 0.2102170 0.2218406 0.2432467 0.3398135 0.3651884 0.4007532 0.4359322 0.7116806 0.7683063 0.7731328 0.8380285 0.9094228 0.9121667 0.9462165 1.0275231 1.0302336 1.0590413 1.0731641 1.1404729 1.1810605 1.1986446 1.2814280 1.2914963 1.4180289 1.4892277 1.5273653 1.5498983 1.5593177 1.5892495 1.6243646 1.6347126 1.7165310 1.7634469 1.8341609 1.8648548 1.9080730 1.9399803 1.9658742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 887.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 401.373 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.61905 0.42857 107 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575610 -3.6564178 -3.6551322 -3.6539976 -3.6470533 -3.6465223 -2.1716437 -2.1715945 -2.1713175 -2.1712905 -2.1712334 -2.1711849 -2.1707229 -2.1706939 -2.1700360 -2.1699576 -1.8232823 -0.6280098 -0.6121008 -0.6054235 -0.4322418 -0.3935239 0.0333117 0.0590404 0.0938895 0.0948966 0.1073975 0.1308808 0.1433384 0.1881506 0.2016840 0.2040610 0.2108472 0.2337345 0.3911488 0.4402937 0.4503172 0.5163396 0.6985297 0.7601966 0.7690329 0.8625659 0.8856515 0.8985823 0.9406611 0.9749625 0.9900929 1.0059107 1.0571171 1.1161602 1.1316809 1.2003961 1.2635762 1.3117959 1.3606983 1.3883797 1.4682170 1.4981890 1.5870982 1.5985504 1.6308221 1.7347870 1.7575817 1.7660706 1.8078209 1.8157569 1.9176482 1.9398992 1.9902601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 887.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 436.445 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.66667 0.42857 108 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584282 -3.6563328 -3.6552128 -3.6531360 -3.6471398 -3.6464372 -2.1716678 -2.1715857 -2.1713194 -2.1712835 -2.1712263 -2.1711797 -2.1707083 -2.1706838 -2.1700316 -2.1699545 -1.8233618 -0.6249756 -0.6128228 -0.6070233 -0.4407486 -0.3896526 0.0327314 0.0647870 0.0897206 0.0946385 0.1044497 0.1339807 0.1428052 0.1884503 0.2092545 0.2102189 0.2228745 0.2408418 0.3917597 0.4116971 0.4472733 0.5009153 0.7108135 0.7660324 0.7922839 0.8478276 0.8736154 0.9104680 0.9412941 0.9751273 0.9783444 1.0008077 1.0991721 1.1049025 1.1338710 1.2089715 1.2312359 1.2767427 1.3693003 1.4257769 1.4681877 1.5092832 1.5584493 1.6016614 1.6309297 1.7207169 1.7490140 1.7882762 1.8408919 1.8662582 1.8871075 1.8962154 1.9769329 1.9902349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 952.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 404.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.750 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.71429 0.42857 109 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590557 -3.6562705 -3.6552718 -3.6525165 -3.6472020 -3.6463771 -2.1716791 -2.1715595 -2.1713197 -2.1712828 -2.1712434 -2.1711909 -2.1707094 -2.1706931 -2.1700360 -2.1699734 -1.8234208 -0.6213020 -0.6134392 -0.6095115 -0.4469445 -0.3870208 0.0308847 0.0670728 0.0874022 0.0985515 0.1032793 0.1262221 0.1525538 0.1916678 0.2150704 0.2155397 0.2357772 0.2462410 0.3731913 0.3987970 0.4481299 0.4798349 0.7250242 0.7778711 0.8179018 0.8240176 0.8689854 0.9155981 0.9268763 0.9637835 1.0052474 1.0197469 1.0518755 1.1199941 1.1589064 1.1829913 1.2352172 1.2566128 1.3983354 1.4608277 1.4874361 1.5205419 1.5408986 1.6053741 1.6348641 1.6793042 1.6990835 1.7516800 1.8191765 1.8381287 1.9138088 1.9524863 1.9990511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1640.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1111.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 410.086 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.461 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.76190 0.42857 110 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593842 -3.6562383 -3.6553034 -3.6521924 -3.6472344 -3.6463452 -2.1716928 -2.1715545 -2.1712998 -2.1712904 -2.1712429 -2.1711747 -2.1707054 -2.1706760 -2.1700279 -2.1699669 -1.8234522 -0.6176502 -0.6137837 -0.6125006 -0.4502067 -0.3856991 0.0294246 0.0671172 0.0867685 0.1025064 0.1036769 0.1207926 0.1570169 0.1951562 0.2188602 0.2213942 0.2425153 0.2508547 0.3459185 0.4117198 0.4383379 0.4680540 0.7408230 0.7827301 0.7978332 0.8403083 0.8750895 0.9064751 0.9301724 0.9679648 0.9906811 1.0411074 1.0415856 1.1224738 1.1479803 1.1600413 1.2439574 1.2677545 1.4431308 1.4636722 1.5178974 1.5274824 1.5402366 1.5804325 1.6263987 1.6571505 1.6635088 1.7584457 1.7647667 1.8042075 1.9111538 1.9858379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 860.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 447.603 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.47619 0.00000 0.47619 111 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560994 -3.6559614 -3.6555974 -3.6554598 -3.6468403 -3.6467305 -2.1716324 -2.1716197 -2.1713391 -2.1712930 -2.1712254 -2.1711672 -2.1707395 -2.1707327 -2.1700167 -2.1699558 -1.8231276 -0.6309917 -0.6110730 -0.6047033 -0.4128788 -0.4044012 0.0321471 0.0443648 0.1049126 0.1062793 0.1125887 0.1143107 0.1647958 0.1758969 0.1888281 0.1899398 0.2105140 0.2210787 0.4026605 0.4213802 0.4872881 0.5080532 0.6808680 0.7689313 0.7711678 0.8518618 0.8585607 0.9088608 0.9365814 0.9789001 1.0079420 1.0261609 1.0730506 1.1131107 1.1362642 1.1412608 1.2855648 1.3080684 1.4261856 1.4673602 1.4713912 1.5073280 1.5308357 1.5944733 1.6239170 1.6492253 1.7273738 1.7497351 1.7697717 1.8050249 1.9730672 1.9819071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1143.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 952.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 412.012 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.667 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.04762 0.47619 112 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566407 -3.6561433 -3.6554187 -3.6549233 -3.6468396 -3.6467314 -2.1716320 -2.1716264 -2.1713437 -2.1713080 -2.1712341 -2.1711894 -2.1707458 -2.1707331 -2.1700180 -2.1699567 -1.8230977 -0.6308197 -0.6110060 -0.6051385 -0.4123146 -0.4035930 0.0318230 0.0425766 0.1060471 0.1072932 0.1139459 0.1151752 0.1631838 0.1723213 0.1916559 0.1924819 0.2096480 0.2215170 0.4025515 0.4186504 0.4787884 0.4992165 0.6822605 0.7732220 0.7839509 0.8405728 0.8700210 0.8859253 0.9378059 0.9945178 1.0179834 1.0235346 1.0700977 1.1112423 1.1345431 1.1539882 1.2858116 1.3059948 1.4300664 1.4714924 1.4745934 1.5090377 1.5275708 1.5914286 1.6229469 1.6386966 1.7343673 1.7495163 1.7884740 1.8103148 1.9488953 1.9889188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1053.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 408.671 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.57143 0.09524 0.47619 113 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576747 -3.6562426 -3.6553209 -3.6538983 -3.6469417 -3.6466295 -2.1716256 -2.1715762 -2.1713383 -2.1713091 -2.1712237 -2.1711906 -2.1707187 -2.1707148 -2.1700150 -2.1699463 -1.8230737 -0.6293710 -0.6111770 -0.6065109 -0.4193729 -0.3959345 0.0294967 0.0459927 0.1038091 0.1044811 0.1135195 0.1257813 0.1520351 0.1729935 0.1973093 0.2050744 0.2067795 0.2274789 0.3943215 0.4206572 0.4456491 0.4867079 0.6884317 0.7789350 0.8092947 0.8316236 0.8548347 0.8957560 0.9428262 0.9958353 1.0052039 1.0342581 1.0733554 1.1100246 1.1484961 1.1854009 1.2852026 1.3107002 1.3779829 1.4376295 1.4770314 1.5057539 1.5695829 1.6028466 1.6238428 1.6658007 1.7455149 1.7826030 1.7993861 1.8327213 1.9376345 1.9624213 1.9730332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 903.393 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 420.447 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.8, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.14286 0.47619 114 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585467 -3.6563278 -3.6552378 -3.6530384 -3.6470269 -3.6465434 -2.1716302 -2.1715494 -2.1713390 -2.1713107 -2.1712189 -2.1711811 -2.1707114 -2.1706960 -2.1700096 -2.1699357 -1.8230565 -0.6268278 -0.6114951 -0.6087493 -0.4256166 -0.3897188 0.0257805 0.0538899 0.0983088 0.1061923 0.1100241 0.1380579 0.1436871 0.1740258 0.2034645 0.2056466 0.2187941 0.2346821 0.3857166 0.4003807 0.4275232 0.4691361 0.6960002 0.7844036 0.8127540 0.8339857 0.8520665 0.9149288 0.9475076 0.9870962 1.0042209 1.0321464 1.0793383 1.1146566 1.1779761 1.2164769 1.2543749 1.2930040 1.3966740 1.4046164 1.4744418 1.5176890 1.5753755 1.5918715 1.6389921 1.7173652 1.7608052 1.7892129 1.8043232 1.8657837 1.8980724 1.9288615 1.9378899 1.9782385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2276.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 975.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 389.210 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.19048 0.47619 115 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591766 -3.6563897 -3.6551782 -3.6524219 -3.6470890 -3.6464822 -2.1716344 -2.1715388 -2.1713547 -2.1713227 -2.1712288 -2.1711877 -2.1707310 -2.1707066 -2.1700097 -2.1699410 -1.8230458 -0.6235153 -0.6118772 -0.6116504 -0.4302372 -0.3854353 0.0224066 0.0637022 0.0921108 0.1055679 0.1100525 0.1376323 0.1473753 0.1783986 0.2080151 0.2088749 0.2272360 0.2411643 0.3648430 0.3816866 0.4234186 0.4538853 0.7056840 0.7870342 0.7929731 0.8336292 0.8860334 0.9187405 0.9311457 0.9973222 1.0222243 1.0490833 1.0711920 1.0993883 1.1930009 1.2168624 1.2426612 1.2779785 1.4113017 1.4337474 1.4912436 1.5260482 1.5684352 1.5887989 1.6536338 1.7012736 1.7088075 1.7838634 1.8145203 1.8811462 1.8886486 1.9198022 1.9488335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 907.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 358.083 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.71429 0.23810 0.47619 116 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595068 -3.6564212 -3.6551474 -3.6520978 -3.6471203 -3.6464494 -2.1716354 -2.1715265 -2.1713325 -2.1713037 -2.1712151 -2.1711735 -2.1707142 -2.1706832 -2.1699998 -2.1699203 -1.8230407 -0.6200281 -0.6149676 -0.6120164 -0.4326910 -0.3832670 0.0204647 0.0725149 0.0861276 0.1025665 0.1132454 0.1339359 0.1513599 0.1833498 0.2117983 0.2161779 0.2257338 0.2453778 0.3434521 0.3813261 0.4159776 0.4473138 0.7161828 0.7755063 0.7855125 0.8418798 0.8993519 0.9077869 0.9428558 1.0049976 1.0282936 1.0488587 1.0872244 1.0976510 1.1616531 1.1918733 1.2595696 1.2825745 1.4349974 1.4733881 1.5094238 1.5477849 1.5585134 1.5839566 1.6244115 1.6514620 1.6885392 1.7695459 1.8201570 1.8609331 1.8800600 1.9602565 1.9876009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 769.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 361.183 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.292 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.57143 0.47619 117 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571159 -3.6559199 -3.6556370 -3.6544461 -3.6469476 -3.6466246 -2.1716443 -2.1716058 -2.1713229 -2.1713015 -2.1712285 -2.1711829 -2.1707404 -2.1707201 -2.1700237 -2.1699614 -1.8231611 -0.6298571 -0.6113896 -0.6052361 -0.4216098 -0.3977195 0.0317807 0.0494111 0.0997569 0.1021888 0.1116019 0.1222592 0.1533704 0.1806545 0.1952606 0.1974476 0.2085862 0.2269607 0.3964396 0.4281574 0.4657540 0.5083465 0.6868985 0.7686309 0.7773562 0.8487076 0.8768752 0.8906942 0.9378972 0.9923493 1.0043066 1.0175951 1.0608912 1.1185454 1.1384207 1.1657642 1.2954177 1.3094361 1.3626210 1.4334671 1.4705695 1.5012763 1.5680013 1.6119774 1.6367027 1.6668802 1.7487433 1.7650097 1.7758206 1.8123481 1.9434657 1.9787657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 736.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 336.924 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.61905 0.47619 118 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580779 -3.6558282 -3.6557277 -3.6534924 -3.6470432 -3.6465306 -2.1716443 -2.1715769 -2.1713253 -2.1713059 -2.1712288 -2.1711903 -2.1707243 -2.1707047 -2.1700167 -2.1699480 -1.8231944 -0.6275423 -0.6118781 -0.6067256 -0.4297144 -0.3920154 0.0302865 0.0569839 0.0963826 0.0990358 0.1074518 0.1342394 0.1432828 0.1806507 0.2024720 0.2070078 0.2136126 0.2343832 0.3908143 0.4251783 0.4376366 0.4950073 0.6963112 0.7740133 0.8004152 0.8401345 0.8637301 0.9030346 0.9452393 0.9807903 0.9938389 1.0150797 1.0890471 1.1151203 1.1495073 1.1957690 1.2562802 1.2951284 1.3820785 1.3922727 1.4724839 1.5071571 1.5774184 1.5968636 1.6374605 1.7175079 1.7674763 1.7776661 1.8117688 1.8465252 1.9119287 1.9223365 1.9604958 1.9887387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1598.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 780.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 471.161 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.0, HORB = 0.0, DIAG = 1.5 K= 1.14286 0.66667 0.47619 119 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588357 -3.6557998 -3.6557543 -3.6527437 -3.6471177 -3.6464561 -2.1716587 -2.1715691 -2.1713236 -2.1713055 -2.1712206 -2.1711798 -2.1707098 -2.1706787 -2.1700125 -2.1699380 -1.8232228 -0.6243222 -0.6123985 -0.6090996 -0.4362243 -0.3877756 0.0278495 0.0656616 0.0911322 0.1019094 0.1024963 0.1351660 0.1456346 0.1828796 0.2090075 0.2095657 0.2264322 0.2412068 0.3869164 0.3895315 0.4377658 0.4754364 0.7072293 0.7828298 0.8179203 0.8295045 0.8591647 0.9136932 0.9386888 0.9784329 0.9989488 1.0251363 1.0864465 1.1133470 1.1745655 1.2041700 1.2238289 1.2723272 1.3858287 1.4371827 1.4738959 1.5200433 1.5589326 1.5986154 1.6432033 1.7135958 1.7369017 1.7688233 1.8313296 1.8784815 1.8961247 1.9079846 1.9577587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 755.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 458.005 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.085 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.71429 0.47619 120 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593204 -3.6558466 -3.6557070 -3.6522688 -3.6471656 -3.6464095 -2.1716525 -2.1715264 -2.1713247 -2.1713011 -2.1712190 -2.1711867 -2.1707150 -2.1707006 -2.1700114 -2.1699481 -1.8232421 -0.6206367 -0.6128125 -0.6121343 -0.4404343 -0.3851936 0.0256760 0.0727715 0.0884473 0.0974280 0.1062472 0.1289957 0.1525280 0.1875454 0.2138773 0.2156052 0.2330950 0.2463030 0.3545530 0.3934822 0.4326699 0.4606578 0.7206976 0.7876341 0.7951261 0.8403876 0.8805206 0.9144241 0.9239413 0.9820246 1.0259269 1.0404410 1.0553657 1.1160236 1.1545666 1.1870393 1.2412181 1.2687878 1.4294178 1.4516285 1.5054120 1.5271941 1.5538904 1.5955379 1.6483469 1.6603599 1.6747266 1.7751854 1.7933722 1.8479587 1.9002441 1.9672414 1.9857693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 749.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 432.248 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.877 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.76190 0.47619 121 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594870 -3.6558627 -3.6556915 -3.6521039 -3.6471817 -3.6463931 -2.1716480 -2.1715264 -2.1713184 -2.1712985 -2.1712341 -2.1711706 -2.1707016 -2.1706657 -2.1700129 -2.1699323 -1.8232488 -0.6179603 -0.6146147 -0.6129209 -0.4418899 -0.3843304 0.0248309 0.0754032 0.0887432 0.0943457 0.1086282 0.1262670 0.1544455 0.1898931 0.2155878 0.2217354 0.2326931 0.2485323 0.3412311 0.3984733 0.4254589 0.4569283 0.7298973 0.7767036 0.7939708 0.8458584 0.8887151 0.9014608 0.9421364 0.9887335 1.0022728 1.0462279 1.0722296 1.1180284 1.1375509 1.1669675 1.2489250 1.2776348 1.4525446 1.4792977 1.5039128 1.5403537 1.5592210 1.5669156 1.6248072 1.6428161 1.6792278 1.7534823 1.8065666 1.8138450 1.8936928 1.9778357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 914.287 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 413.606 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.289 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.09524 0.09524 0.09524 122 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591768 -3.6584628 -3.6530442 -3.6523418 -3.6474670 -3.6461305 -2.1717382 -2.1716281 -2.1712666 -2.1712651 -2.1712233 -2.1711749 -2.1706531 -2.1706021 -2.1700598 -2.1700249 -1.8243121 -0.6174455 -0.6096437 -0.6082730 -0.4882257 -0.3870711 0.0191315 0.0556140 0.0685076 0.0845602 0.0972593 0.1625149 0.1722140 0.2105118 0.2371167 0.2425100 0.2557127 0.3075194 0.3388717 0.4912135 0.5050820 0.5062539 0.6910180 0.7322971 0.7543208 0.8035651 0.8213728 0.8789660 0.9136274 0.9847086 0.9854020 1.0183129 1.0558454 1.1157039 1.1503013 1.1929899 1.2478291 1.2863339 1.3895295 1.4069405 1.4233223 1.4372575 1.5156154 1.5752766 1.6763647 1.6909032 1.7402368 1.7471798 1.7760527 1.8231472 1.8238013 1.8806788 1.9318510 1.9425352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 965.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 409.946 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.128 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.14286 0.14286 0.09524 123 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592608 -3.6577119 -3.6538021 -3.6522777 -3.6473897 -3.6462018 -2.1717247 -2.1715965 -2.1712969 -2.1712673 -2.1712453 -2.1711835 -2.1706589 -2.1706338 -2.1700516 -2.1700204 -1.8240232 -0.6159897 -0.6124612 -0.6099888 -0.4763300 -0.3859553 0.0283096 0.0602945 0.0655551 0.0908448 0.1047225 0.1436980 0.1681664 0.2078313 0.2307543 0.2360156 0.2419754 0.2860579 0.3415509 0.4686533 0.4701104 0.4932891 0.7305794 0.7715028 0.7980619 0.8207629 0.8554027 0.8819664 0.9040228 0.9398007 0.9802426 1.0006486 1.0229472 1.1252495 1.1264927 1.2016447 1.2404700 1.2720151 1.4184056 1.4709343 1.4745812 1.5038679 1.5223010 1.5632365 1.6065107 1.6770031 1.6907557 1.7555209 1.7984847 1.8203378 1.8514393 1.9144182 1.9504953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 996.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 434.783 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.0, HORB = 0.0, DIAG = 1.5 K= 0.19048 0.19048 0.09524 124 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593674 -3.6567602 -3.6547703 -3.6521959 -3.6472912 -3.6462915 -2.1717100 -2.1715892 -2.1713078 -2.1712731 -2.1712544 -2.1711847 -2.1707133 -2.1706678 -2.1700383 -2.1700108 -1.8236577 -0.6154667 -0.6142336 -0.6121647 -0.4611759 -0.3842858 0.0306190 0.0623121 0.0776980 0.0992142 0.1141236 0.1174987 0.1634177 0.2009788 0.2231858 0.2247463 0.2390049 0.2626377 0.3418822 0.4325901 0.4490077 0.4823789 0.7553157 0.8047360 0.8231922 0.8413628 0.8508408 0.8686996 0.8819897 0.9452051 0.9939399 1.0241663 1.0279482 1.1199000 1.1418089 1.2081020 1.2098047 1.2557214 1.4541090 1.4639055 1.5366198 1.5402809 1.5477522 1.5922371 1.6075830 1.6258989 1.6828227 1.7676182 1.8004872 1.8030201 1.8761103 1.9532763 1.9948749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1840.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 788.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 401.665 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.23810 0.23810 0.09524 125 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594864 -3.6558620 -3.6556898 -3.6521032 -3.6471808 -3.6463932 -2.1716349 -2.1715294 -2.1713233 -2.1713047 -2.1712006 -2.1711838 -2.1707134 -2.1706583 -2.1700156 -2.1699840 -1.8232492 -0.6181468 -0.6146034 -0.6124776 -0.4439190 -0.3820585 0.0225880 0.0760391 0.0880504 0.0936317 0.1091601 0.1257141 0.1589101 0.1898727 0.2155933 0.2217071 0.2323166 0.2397607 0.3408789 0.3982939 0.4321632 0.4665014 0.7512214 0.8035677 0.8133874 0.8166484 0.8422461 0.8499743 0.9323056 1.0155345 1.0266208 1.0548002 1.0693539 1.1246129 1.1637015 1.1721713 1.2091847 1.2404620 1.3925834 1.4950818 1.5546977 1.5678966 1.5832403 1.6025420 1.6562006 1.6697416 1.7138535 1.7692104 1.7901116 1.7938208 1.8865261 1.9510283 1.9627181 1.9984097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1856.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 795.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 405.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.28571 0.28571 0.09524 126 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596102 -3.6569834 -3.6546002 -3.6520099 -3.6470683 -3.6464972 -2.1716258 -2.1715347 -2.1713534 -2.1713293 -2.1711991 -2.1711955 -2.1707228 -2.1706626 -2.1700168 -2.1699334 -1.8228349 -0.6203049 -0.6170863 -0.6108672 -0.4259040 -0.3793865 0.0126369 0.0594361 0.0929259 0.1121370 0.1198225 0.1396609 0.1562666 0.1783523 0.2093651 0.2177268 0.2218148 0.2229243 0.3392763 0.3662537 0.4166272 0.4428910 0.7198730 0.7763721 0.7815819 0.7999861 0.8601182 0.8649469 0.9950194 1.0532108 1.0776409 1.0964022 1.1202404 1.1333571 1.1605650 1.1944217 1.2129998 1.2211671 1.3372866 1.5120120 1.5429890 1.5845570 1.6023081 1.6619665 1.6991637 1.7375976 1.7462592 1.7659213 1.7722262 1.8239572 1.8885561 1.9310277 1.9339041 1.9555989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 967.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 370.064 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.33333 0.09524 127 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597255 -3.6580336 -3.6535867 -3.6519222 -3.6469631 -3.6465962 -2.1715589 -2.1715096 -2.1713958 -2.1713727 -2.1712124 -2.1711967 -2.1707357 -2.1707230 -2.1700122 -2.1699303 -1.8224513 -0.6218453 -0.6193922 -0.6095486 -0.4086716 -0.3765158 0.0044062 0.0343561 0.1088383 0.1293609 0.1298902 0.1553171 0.1602494 0.1680929 0.1992022 0.2062613 0.2103723 0.2228343 0.3366092 0.3376795 0.3979213 0.4109002 0.6904875 0.7563836 0.7650691 0.7867735 0.8762416 0.8816259 1.0058253 1.0864540 1.1131646 1.1168201 1.1532173 1.1700551 1.1860532 1.2088277 1.2216488 1.2693089 1.3135377 1.4766080 1.5899825 1.5966655 1.6362567 1.6792002 1.6959276 1.7246251 1.7554577 1.8355962 1.8356074 1.8402546 1.8587718 1.8690966 1.9069573 1.9619667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1840.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 974.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 350.660 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.38095 0.09524 128 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598216 -3.6589177 -3.6527376 -3.6518483 -3.6468741 -3.6466786 -2.1715105 -2.1714700 -2.1714345 -2.1713682 -2.1712109 -2.1711822 -2.1707610 -2.1707346 -2.1699941 -2.1699110 -1.8221314 -0.6228174 -0.6213208 -0.6085803 -0.3938721 -0.3738089 -0.0009553 0.0144530 0.1226949 0.1373111 0.1376831 0.1598241 0.1694845 0.1786280 0.1836373 0.1999951 0.2080542 0.2240131 0.3099362 0.3361241 0.3700830 0.3771040 0.6748038 0.7454872 0.7634767 0.7763289 0.8869552 0.8900171 0.9742401 1.1078661 1.1312718 1.1356108 1.1541247 1.1736515 1.2165728 1.2639239 1.2843520 1.3222831 1.3525670 1.4568568 1.5802832 1.6337033 1.6411828 1.6726577 1.7105000 1.7287239 1.7437460 1.7547323 1.8074797 1.8848548 1.8973331 1.9079861 1.9212394 1.9663004 1.9947112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1770.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 796.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 354.013 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.2, HORB = 0.0, DIAG = 1.7 K= 0.42857 0.42857 0.09524 129 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598908 -3.6595547 -3.6521241 -3.6517957 -3.6468097 -3.6467366 -2.1714821 -2.1714599 -2.1713929 -2.1713894 -2.1711825 -2.1711790 -2.1707267 -2.1707187 -2.1699702 -2.1698653 -1.8219023 -0.6233455 -0.6227056 -0.6079614 -0.3830563 -0.3716622 -0.0035583 0.0007192 0.1350022 0.1399684 0.1421779 0.1540478 0.1697343 0.1716295 0.1986794 0.2117369 0.2151476 0.2249492 0.2868342 0.3289772 0.3350615 0.3532758 0.6690935 0.7469026 0.7691900 0.7692824 0.8764395 0.9008752 0.9424971 1.1090254 1.1245730 1.1587646 1.1595610 1.1772965 1.2315070 1.3399390 1.3497132 1.3590459 1.4432546 1.4568051 1.5597777 1.6311113 1.6328184 1.6469576 1.6508498 1.6867510 1.7497939 1.7889225 1.7952427 1.8825108 1.8935579 1.9231296 1.9629115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 750.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 347.128 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.415 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.47619 0.47619 0.09524 130 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599278 -3.6598882 -3.6518072 -3.6517683 -3.6467762 -3.6467681 -2.1714739 -2.1714599 -2.1714228 -2.1714074 -2.1711788 -2.1711594 -2.1707688 -2.1707601 -2.1699612 -2.1698815 -1.8217829 -0.6235684 -0.6234289 -0.6076646 -0.3773940 -0.3704326 -0.0062831 -0.0043758 0.1416809 0.1439300 0.1467720 0.1510576 0.1588100 0.1646546 0.2075859 0.2238028 0.2254662 0.2464298 0.2706262 0.2873021 0.3345017 0.3380077 0.6673397 0.7566047 0.7655716 0.7729053 0.8629604 0.9071301 0.9216192 1.1141747 1.1170187 1.1603729 1.1640209 1.1929414 1.2295948 1.3696455 1.3939302 1.4292337 1.4910975 1.5316791 1.5504718 1.5682953 1.5711777 1.6203791 1.6306842 1.6319992 1.7472940 1.7995419 1.8749596 1.8915904 1.9095112 1.9433893 1.9578576 1.9764108 1.9826819 1.9991175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 801.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 386.984 Mflops Seclr4(Backtransform (CPU)) : 0.050 179.931 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.00000 1.00000 0.09524 131 MATRIX SIZE 717 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591076 -3.6591076 -3.6523986 -3.6523986 -3.6475339 -3.6460703 -2.1717973 -2.1716609 -2.1712772 -2.1712772 -2.1712021 -2.1712021 -2.1706460 -2.1706300 -2.1700837 -2.1700328 -1.8245611 -0.6187644 -0.6067994 -0.6067994 -0.4985170 -0.3878971 0.0093891 0.0484694 0.0793649 0.0793649 0.0886714 0.1758469 0.1758469 0.2123074 0.2418170 0.2427991 0.2870427 0.3292947 0.3292947 0.4998417 0.5527407 0.5527407 0.6250549 0.6798502 0.7131934 0.7723637 0.7901449 0.8967606 0.8967606 0.9757695 1.0195480 1.1068412 1.1068412 1.1390852 1.1835488 1.1835488 1.2311213 1.2696970 1.3676203 1.3676203 1.3733576 1.3808835 1.4316300 1.6557624 1.7007006 1.7315175 1.7319705 1.7319705 1.7787594 1.8102690 1.8102690 1.8866796 1.9336860 1.9336860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1485.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 792.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 456.924 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.923 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.14286 0.09524 0.14286 132 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591745 -3.6581222 -3.6533887 -3.6523547 -3.6474282 -3.6461677 -2.1717410 -2.1716219 -2.1713047 -2.1712665 -2.1712353 -2.1712033 -2.1706453 -2.1706383 -2.1700700 -2.1700301 -1.8241672 -0.6167803 -0.6118537 -0.6083977 -0.4818511 -0.3869407 0.0246672 0.0590216 0.0656028 0.0863912 0.1017836 0.1538810 0.1694992 0.2091374 0.2337205 0.2432949 0.2447199 0.2902581 0.3477301 0.4666825 0.4913830 0.5066375 0.7096638 0.7529235 0.7708715 0.8140517 0.8525081 0.8758074 0.9125514 0.9655261 0.9875365 0.9972413 1.0371736 1.1068074 1.1359019 1.2008642 1.2417290 1.2937728 1.3953954 1.4356516 1.4517269 1.4740749 1.5257041 1.5669275 1.6367549 1.6725693 1.7168025 1.7548608 1.8024950 1.8108960 1.8188130 1.9049010 1.9402661 1.9843300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 807.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 361.905 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.128 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.19048 0.14286 0.14286 133 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592697 -3.6572606 -3.6542606 -3.6522803 -3.6473385 -3.6462479 -2.1717131 -2.1715907 -2.1713023 -2.1712574 -2.1712444 -2.1711846 -2.1707110 -2.1706602 -2.1700442 -2.1700162 -1.8238397 -0.6152618 -0.6147502 -0.6102599 -0.4683300 -0.3855540 0.0317260 0.0594801 0.0715896 0.0938156 0.1102053 0.1309601 0.1649903 0.2047467 0.2266103 0.2285003 0.2416576 0.2699465 0.3477149 0.4387358 0.4704085 0.4873820 0.7449747 0.7844784 0.8134925 0.8335588 0.8528973 0.8804087 0.9195960 0.9237338 0.9764441 1.0057414 1.0241154 1.1185348 1.1285023 1.2079740 1.2267158 1.2698516 1.4282036 1.4815728 1.5065793 1.5191555 1.5419133 1.5625555 1.6050535 1.6472202 1.6807958 1.7673168 1.7965282 1.8053701 1.8706687 1.9529914 1.9632855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 755.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 365.665 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.085 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.7, HORB = 0.0, DIAG = 1.8 K= 0.23810 0.19048 0.14286 134 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593835 -3.6562379 -3.6553026 -3.6521921 -3.6472329 -3.6463451 -2.1716628 -2.1715506 -2.1713191 -2.1712763 -2.1712214 -2.1711832 -2.1707190 -2.1706678 -2.1700352 -2.1699698 -1.8234524 -0.6177720 -0.6133502 -0.6125227 -0.4521157 -0.3836332 0.0276418 0.0685627 0.0852001 0.1027986 0.1033105 0.1205728 0.1602335 0.1952238 0.2188605 0.2216389 0.2367561 0.2489083 0.3458673 0.4101265 0.4465729 0.4734190 0.7589206 0.7980699 0.8232148 0.8332381 0.8430938 0.8678758 0.8958388 0.9869200 1.0002404 1.0323826 1.0480601 1.1306314 1.1416996 1.1917635 1.2149018 1.2491169 1.4314192 1.4639121 1.5383445 1.5646755 1.5825334 1.5938864 1.6233196 1.6305298 1.6938072 1.7744000 1.7885553 1.8140337 1.8757987 1.9577601 1.9800468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 753.122 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 356.316 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.28571 0.23810 0.14286 135 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595064 -3.6564212 -3.6551454 -3.6520986 -3.6471200 -3.6464486 -2.1716403 -2.1715308 -2.1713360 -2.1712975 -2.1711948 -2.1711862 -2.1707135 -2.1707018 -2.1700161 -2.1699532 -1.8230410 -0.6201993 -0.6149768 -0.6116416 -0.4344403 -0.3812388 0.0179072 0.0727010 0.0849294 0.1031495 0.1138333 0.1330549 0.1563646 0.1834088 0.2117922 0.2187645 0.2275454 0.2307372 0.3433088 0.3805343 0.4275869 0.4540389 0.7389961 0.7830790 0.7980758 0.8068121 0.8515174 0.8680132 0.9586002 1.0294822 1.0578068 1.0681890 1.0839335 1.1429235 1.1587727 1.1803478 1.2144052 1.2325564 1.3683263 1.5017570 1.5345580 1.5689588 1.5962876 1.6386045 1.6772280 1.6959568 1.7330886 1.7508168 1.7970249 1.8216363 1.8800988 1.9457106 1.9506087 1.9787287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1571.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 767.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 351.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.28571 0.14286 136 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596264 -3.6575186 -3.6540819 -3.6520057 -3.6470097 -3.6465518 -2.1715912 -2.1715076 -2.1713594 -2.1713444 -2.1712021 -2.1711844 -2.1707142 -2.1707075 -2.1700033 -2.1699339 -1.8226422 -0.6220065 -0.6173914 -0.6101744 -0.4167409 -0.3785486 0.0086798 0.0460684 0.1015531 0.1215515 0.1247175 0.1474945 0.1558222 0.1722761 0.2061568 0.2070383 0.2177311 0.2235465 0.3406201 0.3512902 0.4091175 0.4268499 0.7065542 0.7659399 0.7691867 0.7934585 0.8665482 0.8836219 1.0039591 1.0592661 1.0929130 1.1080392 1.1203397 1.1489031 1.1900661 1.2070368 1.2181465 1.2420124 1.3279980 1.4914347 1.5473884 1.6022660 1.6102735 1.6751943 1.6973526 1.7328219 1.7446570 1.7887888 1.8034756 1.8549688 1.8729512 1.8843885 1.9263335 1.9679062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 970.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 349.142 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.33333 0.14286 137 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597332 -3.6584975 -3.6531398 -3.6519238 -3.6469121 -3.6466436 -2.1715139 -2.1714873 -2.1714083 -2.1713661 -2.1712070 -2.1711829 -2.1707357 -2.1707241 -2.1700032 -2.1699110 -1.8222907 -0.6231687 -0.6195745 -0.6090392 -0.4006281 -0.3758542 0.0019455 0.0236995 0.1164503 0.1340531 0.1346939 0.1610658 0.1628672 0.1673171 0.1905230 0.2031799 0.2089203 0.2241978 0.3237590 0.3379707 0.3856686 0.3939141 0.6844372 0.7478402 0.7630262 0.7826782 0.8802492 0.8941421 0.9875136 1.0962304 1.1122826 1.1241991 1.1477755 1.1816910 1.1973240 1.2353389 1.2528962 1.3157188 1.3260421 1.4652398 1.5766117 1.6208396 1.6372069 1.6588075 1.7030474 1.7283897 1.7514206 1.7755125 1.8330740 1.8561887 1.8818214 1.9044090 1.9210037 1.9706947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1793.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 787.387 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 347.128 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.38095 0.14286 138 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598171 -3.6592663 -3.6524004 -3.6518592 -3.6468345 -3.6467156 -2.1714918 -2.1714668 -2.1714274 -2.1713761 -2.1711942 -2.1711834 -2.1707268 -2.1706860 -2.1699764 -2.1698882 -1.8220165 -0.6237526 -0.6213680 -0.6082591 -0.3877437 -0.3735006 -0.0018518 0.0070043 0.1294627 0.1389125 0.1401522 0.1550230 0.1720926 0.1774224 0.1875317 0.1999665 0.2133580 0.2256653 0.2992575 0.3334125 0.3527532 0.3656069 0.6747363 0.7418505 0.7647177 0.7761776 0.8857184 0.8956003 0.9564926 1.0990630 1.1249318 1.1430096 1.1579360 1.1836957 1.2273442 1.2968356 1.3015586 1.3580986 1.4057079 1.4571151 1.5665649 1.6283130 1.6307732 1.6630183 1.6820888 1.6949083 1.7438005 1.7614986 1.8102722 1.8788975 1.9143983 1.9242306 1.9563155 1.9705726 1.9942938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 754.053 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 436.691 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.8, HORB = 0.0, DIAG = 1.5 K= 0.47619 0.42857 0.14286 139 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598715 -3.6597573 -3.6519307 -3.6518189 -3.6467852 -3.6467607 -2.1714781 -2.1714633 -2.1714172 -2.1714034 -2.1711921 -2.1711743 -2.1707335 -2.1707262 -2.1699718 -2.1698710 -1.8218425 -0.6238474 -0.6226812 -0.6078127 -0.3795198 -0.3717982 -0.0033471 -0.0032740 0.1408349 0.1414420 0.1429502 0.1504765 0.1653226 0.1685536 0.1998210 0.2194724 0.2217345 0.2332816 0.2801272 0.3056443 0.3387975 0.3445096 0.6715155 0.7482261 0.7641975 0.7757634 0.8736422 0.9021212 0.9304420 1.1040984 1.1187131 1.1511138 1.1636290 1.1980415 1.2330378 1.3465115 1.3678328 1.4083618 1.4657328 1.4980924 1.5423036 1.6006036 1.6041324 1.6296635 1.6373062 1.6596090 1.7393328 1.8033380 1.8310463 1.8902557 1.8951848 1.9482677 1.9543634 1.9882968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1809.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 814.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 434.214 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.52381 0.47619 0.14286 140 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599260 -3.6598902 -3.6518056 -3.6517686 -3.6467768 -3.6467682 -2.1714735 -2.1714593 -2.1714227 -2.1714112 -2.1712023 -2.1711554 -2.1707658 -2.1707275 -2.1699549 -2.1698860 -1.8217829 -0.6234988 -0.6234946 -0.6076686 -0.3767678 -0.3711053 -0.0067402 -0.0036558 0.1418470 0.1435771 0.1487663 0.1524271 0.1545365 0.1651224 0.2052752 0.2236637 0.2254378 0.2647895 0.2655051 0.2749295 0.3358806 0.3376758 0.6706804 0.7592839 0.7594368 0.7743339 0.8678401 0.9050320 0.9188149 1.1087758 1.1137709 1.1539079 1.1645336 1.2091769 1.2274234 1.3659261 1.3984551 1.4455557 1.5147289 1.5148487 1.5180833 1.5813536 1.5905804 1.5921932 1.6258279 1.6356512 1.7343036 1.8082904 1.8943896 1.9059900 1.9065235 1.9368947 1.9437237 1.9543841 1.9659845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1718.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 820.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 375.983 Mflops Seclr4(Backtransform (CPU)) : 0.050 177.430 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.95238 0.14286 141 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590709 -3.6590686 -3.6524379 -3.6524357 -3.6475259 -3.6460771 -2.1717741 -2.1716437 -2.1712785 -2.1712663 -2.1711993 -2.1711992 -2.1706440 -2.1706159 -2.1700871 -2.1700286 -1.8245291 -0.6187024 -0.6074225 -0.6067526 -0.4967713 -0.3882345 0.0110584 0.0492435 0.0785204 0.0787481 0.0903910 0.1747600 0.1749250 0.2120342 0.2420470 0.2428426 0.2817884 0.3223746 0.3354760 0.4941138 0.5364009 0.5522294 0.6394259 0.6892434 0.7161926 0.7800214 0.7958010 0.8952712 0.8989185 0.9748741 1.0166005 1.0834389 1.0953444 1.1291678 1.1843683 1.1957022 1.2291530 1.2844131 1.3582754 1.3748330 1.3870841 1.3878259 1.4541578 1.6268778 1.7033523 1.7204369 1.7215982 1.7422955 1.7665224 1.8077961 1.8168354 1.9054020 1.9176344 1.9178294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1466.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 977.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 363.717 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.601 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.19048 0.09524 0.19048 142 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590950 -3.6577294 -3.6537872 -3.6524433 -3.6473738 -3.6462165 -2.1717282 -2.1716090 -2.1712952 -2.1712494 -2.1712383 -2.1712002 -2.1706838 -2.1706554 -2.1700569 -2.1700296 -1.8239825 -0.6159744 -0.6149156 -0.6081223 -0.4734730 -0.3868967 0.0308726 0.0595439 0.0680855 0.0875339 0.1083063 0.1422422 0.1650778 0.2064662 0.2290366 0.2340172 0.2439037 0.2683918 0.3625016 0.4374665 0.4840473 0.5063965 0.7239088 0.7627039 0.7876100 0.8266657 0.8651365 0.9012619 0.9134538 0.9574307 0.9689437 0.9939285 1.0234807 1.0919324 1.1308711 1.2022185 1.2372242 1.2999204 1.4008503 1.4577025 1.4762430 1.5044574 1.5352994 1.5641504 1.6256170 1.6432224 1.7063518 1.7638848 1.7920522 1.8102486 1.8585235 1.9212868 1.9461873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 789.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 361.905 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.128 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.23810 0.14286 0.19048 143 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592015 -3.6567766 -3.6547548 -3.6523609 -3.6472750 -3.6463075 -2.1717059 -2.1715706 -2.1713052 -2.1712677 -2.1712369 -2.1711913 -2.1707147 -2.1706961 -2.1700421 -2.1699920 -1.8236328 -0.6181134 -0.6141497 -0.6099474 -0.4587614 -0.3854196 0.0320576 0.0630956 0.0787496 0.0960812 0.1163615 0.1176596 0.1604141 0.1994025 0.2214007 0.2220729 0.2403657 0.2519930 0.3598001 0.4132239 0.4695407 0.4802214 0.7550909 0.7793360 0.8239674 0.8374758 0.8560369 0.8718996 0.9081855 0.9672786 0.9774865 1.0096775 1.0315171 1.1137596 1.1369391 1.2079064 1.2205248 1.2654962 1.4292806 1.4654403 1.5113135 1.5400170 1.5665914 1.5772332 1.6137745 1.6361522 1.6879327 1.7717674 1.8000725 1.8184332 1.8818457 1.9538822 1.9717859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 769.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 465.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.3, HORB = 0.0, DIAG = 1.5 K= 0.28571 0.19048 0.19048 144 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593206 -3.6558468 -3.6557066 -3.6522687 -3.6471647 -3.6464084 -2.1716518 -2.1715565 -2.1713242 -2.1712891 -2.1712123 -2.1711827 -2.1707196 -2.1707012 -2.1700236 -2.1699551 -1.8232424 -0.6207728 -0.6124406 -0.6121612 -0.4419756 -0.3835159 0.0237238 0.0762785 0.0845615 0.0976904 0.1065039 0.1286652 0.1560271 0.1878074 0.2138630 0.2170533 0.2330309 0.2369236 0.3549959 0.3898275 0.4461219 0.4618365 0.7557737 0.7769030 0.8185284 0.8206450 0.8501459 0.8805513 0.9121968 0.9939541 1.0263672 1.0492442 1.0638601 1.1375085 1.1562604 1.1869798 1.2235800 1.2401217 1.4078911 1.4588363 1.5285813 1.5560173 1.5929411 1.6261536 1.6387898 1.6646122 1.7055458 1.7639992 1.8253379 1.8397308 1.8654399 1.9488043 1.9612322 1.9841249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 887.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 425.254 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.23810 0.19048 145 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594425 -3.6569663 -3.6546157 -3.6521734 -3.6470515 -3.6465133 -2.1715988 -2.1715274 -2.1713501 -2.1713179 -2.1711975 -2.1711789 -2.1707222 -2.1707066 -2.1700092 -2.1699414 -1.8228465 -0.6227842 -0.6145996 -0.6108567 -0.4244343 -0.3812999 0.0140780 0.0575562 0.0945742 0.1131692 0.1181027 0.1411659 0.1532582 0.1755999 0.2078970 0.2096833 0.2241538 0.2266074 0.3497440 0.3650678 0.4236234 0.4394590 0.7277613 0.7680972 0.7817112 0.8033220 0.8621489 0.8899266 0.9695108 1.0315926 1.0644440 1.0795739 1.0966443 1.1398425 1.1941552 1.2016000 1.2218586 1.2421585 1.3552158 1.4868551 1.5207011 1.5596538 1.6159605 1.6635298 1.6841133 1.7114065 1.7436610 1.7656353 1.8010161 1.8597347 1.8803218 1.8976684 1.9257522 1.9881554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1840.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 946.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 398.047 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.38095 0.28571 0.19048 146 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595564 -3.6580158 -3.6536016 -3.6520853 -3.6469464 -3.6466122 -2.1715651 -2.1715006 -2.1713747 -2.1713664 -2.1712076 -2.1711858 -2.1707302 -2.1707253 -2.1700027 -2.1699299 -1.8224802 -0.6240487 -0.6170018 -0.6095930 -0.4076570 -0.3789802 0.0063560 0.0337588 0.1102999 0.1291399 0.1299361 0.1536203 0.1562032 0.1652648 0.1969955 0.2045354 0.2137582 0.2251555 0.3392133 0.3444680 0.4002007 0.4111312 0.7010075 0.7534315 0.7632888 0.7916109 0.8740635 0.9010137 0.9909698 1.0730214 1.0822288 1.1145944 1.1168278 1.1462697 1.2121137 1.2243681 1.2494529 1.2938869 1.3350460 1.4755125 1.5399709 1.5944776 1.6226331 1.6553203 1.7028151 1.7350578 1.7547750 1.7801537 1.8075762 1.8374314 1.8658183 1.9230248 1.9338306 1.9866316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 891.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 372.813 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.882 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.33333 0.19048 147 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596526 -3.6588992 -3.6527515 -3.6520110 -3.6468584 -3.6466953 -2.1715091 -2.1714873 -2.1714186 -2.1713874 -2.1711927 -2.1711915 -2.1707258 -2.1707124 -2.1699815 -2.1699038 -1.8221749 -0.6245854 -0.6192235 -0.6086767 -0.3932794 -0.3768142 0.0015496 0.0148339 0.1241913 0.1373618 0.1376389 0.1543134 0.1669075 0.1726944 0.1850941 0.1976212 0.2134987 0.2264403 0.3145775 0.3376371 0.3722309 0.3817958 0.6859838 0.7396627 0.7630970 0.7844728 0.8842551 0.9004515 0.9697274 1.0807246 1.1231856 1.1237734 1.1405583 1.1793493 1.2163970 1.2612009 1.2736926 1.3567790 1.3820475 1.4630879 1.5622811 1.6148202 1.6254188 1.6413690 1.6799316 1.6917110 1.7509769 1.7709731 1.8314172 1.8571928 1.9058418 1.9405008 1.9526982 1.9764387 1.9921118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1777.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 780.521 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 361.597 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.38095 0.19048 148 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597214 -3.6595361 -3.6521386 -3.6519574 -3.6467945 -3.6467543 -2.1714765 -2.1714665 -2.1714152 -2.1714009 -2.1711920 -2.1711839 -2.1707107 -2.1706622 -2.1699665 -2.1698691 -1.8219563 -0.6244786 -0.6211448 -0.6080987 -0.3829018 -0.3749975 -0.0005778 0.0018114 0.1367191 0.1398793 0.1412432 0.1484436 0.1716908 0.1739492 0.1867384 0.2048658 0.2203362 0.2307388 0.2945052 0.3192539 0.3508315 0.3565962 0.6800729 0.7386872 0.7640614 0.7833435 0.8855874 0.8933017 0.9436926 1.0861595 1.1187059 1.1350904 1.1658907 1.2036677 1.2324295 1.3002866 1.3231713 1.3967846 1.4579514 1.4796197 1.5362796 1.6104304 1.6166921 1.6296281 1.6468181 1.6673000 1.7373477 1.8052236 1.8170928 1.8808411 1.8979270 1.9503753 1.9671534 1.9800156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 876.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 351.483 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.549 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.9, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.42857 0.19048 149 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598696 -3.6597582 -3.6519292 -3.6518209 -3.6467851 -3.6467609 -2.1714694 -2.1714679 -2.1714238 -2.1714073 -2.1711905 -2.1711734 -2.1707712 -2.1707096 -2.1699823 -2.1698711 -1.8218425 -0.6238304 -0.6226887 -0.6078235 -0.3778408 -0.3735945 -0.0048128 -0.0011163 0.1411042 0.1423029 0.1449021 0.1490243 0.1616388 0.1689241 0.1949141 0.2183460 0.2246880 0.2480862 0.2804249 0.2905859 0.3383968 0.3465694 0.6779372 0.7477376 0.7609950 0.7830950 0.8764833 0.8975170 0.9231563 1.0943087 1.1104009 1.1407895 1.1733392 1.2206177 1.2333461 1.3373737 1.3762762 1.4349582 1.4777658 1.4942183 1.5292040 1.5670851 1.6106303 1.6254223 1.6406493 1.6495552 1.7301122 1.8056989 1.8573580 1.8685765 1.9126358 1.9330253 1.9507017 1.9641709 1.9994713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1497.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 781.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 447.882 Mflops Seclr4(Backtransform (CPU)) : 0.040 221.165 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.90476 0.19048 150 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589659 -3.6589542 -3.6525550 -3.6525446 -3.6475008 -3.6461009 -2.1717488 -2.1716278 -2.1712906 -2.1712778 -2.1712152 -2.1712057 -2.1706444 -2.1706190 -2.1700892 -2.1700221 -1.8244362 -0.6183326 -0.6091995 -0.6066165 -0.4923606 -0.3885099 0.0153096 0.0516315 0.0761804 0.0778506 0.0946056 0.1713053 0.1722013 0.2111490 0.2398021 0.2444445 0.2706941 0.3041342 0.3491665 0.4826005 0.5098811 0.5508398 0.6575781 0.7123311 0.7264030 0.7972481 0.8122439 0.8904679 0.9039805 0.9754363 1.0084522 1.0477038 1.0762341 1.1106340 1.1719333 1.2009300 1.2256351 1.3174179 1.3512335 1.3905108 1.4036962 1.4149541 1.4988692 1.5817445 1.6986099 1.7060464 1.7105342 1.7361037 1.7709657 1.8036257 1.8400789 1.8876695 1.8933396 1.9390490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 813.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 367.088 Mflops Seclr4(Backtransform (CPU)) : 0.040 220.544 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.95238 0.19048 151 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591248 -3.6589420 -3.6525639 -3.6523840 -3.6475172 -3.6460857 -2.1717535 -2.1716338 -2.1712792 -2.1712767 -2.1712078 -2.1711955 -2.1706460 -2.1706203 -2.1700828 -2.1700204 -1.8244972 -0.6186764 -0.6075606 -0.6071760 -0.4949064 -0.3887020 0.0128205 0.0499425 0.0757764 0.0806331 0.0915493 0.1727548 0.1748322 0.2117936 0.2413337 0.2441828 0.2766791 0.3233983 0.3335371 0.4869844 0.5365343 0.5375898 0.6550484 0.6960015 0.7194532 0.7874932 0.8020749 0.8921728 0.9021280 0.9742368 1.0123982 1.0584491 1.0955371 1.1201687 1.1868623 1.2024729 1.2215679 1.2992652 1.3663360 1.3711671 1.3988937 1.3990587 1.4685630 1.6089503 1.6976784 1.7012889 1.7271241 1.7316215 1.7484766 1.8166222 1.8250329 1.8808507 1.9285627 1.9390425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 996.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 360.634 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.979 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.23810 0.09524 0.23810 152 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589426 -3.6572944 -3.6542320 -3.6526051 -3.6473070 -3.6462791 -2.1717118 -2.1715900 -2.1712921 -2.1712578 -2.1712464 -2.1711899 -2.1707096 -2.1706725 -2.1700408 -2.1700040 -1.8237743 -0.6185004 -0.6148179 -0.6077618 -0.4635426 -0.3871070 0.0350302 0.0602114 0.0745958 0.0889736 0.1161058 0.1278779 0.1590721 0.2021040 0.2231861 0.2244078 0.2431694 0.2495634 0.3788817 0.4134262 0.4755913 0.5051664 0.7374163 0.7616266 0.7893181 0.8444373 0.8764845 0.8893538 0.9436113 0.9542124 0.9710810 0.9936209 1.0165800 1.0849497 1.1283753 1.2103386 1.2310900 1.2943940 1.4035141 1.4616877 1.4893530 1.5204282 1.5399532 1.5659404 1.6168589 1.6615998 1.7091485 1.7552319 1.8014469 1.8329877 1.8843213 1.9224046 1.9796347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 752.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 358.316 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.28571 0.14286 0.23810 153 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590558 -3.6562708 -3.6552717 -3.6525159 -3.6472005 -3.6463768 -2.1716813 -2.1715739 -2.1713111 -2.1712749 -2.1712313 -2.1711834 -2.1707083 -2.1706718 -2.1700320 -2.1699551 -1.8234210 -0.6214023 -0.6131411 -0.6095262 -0.4481165 -0.3858162 0.0295511 0.0699688 0.0847756 0.0985973 0.1033593 0.1261505 0.1545491 0.1920183 0.2153961 0.2161658 0.2361604 0.2392346 0.3738628 0.3942377 0.4632699 0.4749520 0.7600288 0.7634603 0.8272120 0.8386457 0.8503400 0.8849013 0.9087548 0.9601623 1.0003023 1.0257019 1.0560575 1.1158466 1.1440051 1.2056686 1.2337031 1.2518254 1.4215809 1.4515488 1.4948718 1.5537672 1.5605802 1.5958031 1.6202224 1.6852539 1.6981954 1.7659937 1.8368834 1.8425300 1.8756454 1.9527683 1.9652070 1.9784327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 736.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 412.927 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.4, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.19048 0.23810 154 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591770 -3.6563889 -3.6551773 -3.6524209 -3.6470880 -3.6464814 -2.1716101 -2.1715533 -2.1713331 -2.1712979 -2.1712085 -2.1711888 -2.1707101 -2.1706752 -2.1700191 -2.1699401 -1.8230460 -0.6236402 -0.6117474 -0.6115206 -0.4312962 -0.3842796 0.0201087 0.0668747 0.0889082 0.1063391 0.1101306 0.1371943 0.1508392 0.1790154 0.2087014 0.2107066 0.2281789 0.2297821 0.3661887 0.3755053 0.4429951 0.4491759 0.7448316 0.7642983 0.8027532 0.8175864 0.8625158 0.8993535 0.9237804 0.9939537 1.0244539 1.0577454 1.0987655 1.1317077 1.1751965 1.2083388 1.2203470 1.2572816 1.3924133 1.4470619 1.5186858 1.5345949 1.5983469 1.6311591 1.6620653 1.7081595 1.7232630 1.7756594 1.8308367 1.8587534 1.8758687 1.9024362 1.9359109 1.9887147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 970.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 385.894 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.38095 0.23810 0.23810 155 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592956 -3.6574846 -3.6541125 -3.6523275 -3.6469782 -3.6465846 -2.1715744 -2.1715242 -2.1713540 -2.1713431 -2.1712034 -2.1711983 -2.1707147 -2.1706974 -2.1700070 -2.1699309 -1.8226829 -0.6250467 -0.6141513 -0.6101947 -0.4144828 -0.3826296 0.0117956 0.0436051 0.1043371 0.1221049 0.1232931 0.1479605 0.1497802 0.1666712 0.2018912 0.2050029 0.2191985 0.2254180 0.3543558 0.3577785 0.4168620 0.4253130 0.7219193 0.7558639 0.7694500 0.8024715 0.8760605 0.9077207 0.9693775 1.0396900 1.0569267 1.0703288 1.1012281 1.1409086 1.2037658 1.2177235 1.2634816 1.2862727 1.3519242 1.4719874 1.5144755 1.5486701 1.6143255 1.6518685 1.6883928 1.7234214 1.7566276 1.7807628 1.7943214 1.8329074 1.8714067 1.9156627 1.9466797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 864.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 368.077 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.28571 0.23810 156 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594008 -3.6584610 -3.6531693 -3.6522453 -3.6468795 -3.6466768 -2.1715497 -2.1715031 -2.1713834 -2.1713770 -2.1711926 -2.1711844 -2.1707303 -2.1707135 -2.1699884 -2.1699155 -1.8223633 -0.6255958 -0.6166225 -0.6091775 -0.3992393 -0.3810295 0.0062346 0.0233962 0.1188801 0.1334770 0.1352248 0.1522398 0.1585533 0.1604129 0.1920125 0.2009942 0.2139387 0.2261399 0.3314741 0.3480111 0.3893534 0.3993289 0.7027790 0.7416947 0.7610625 0.7933825 0.8838005 0.9101570 0.9768193 1.0607497 1.0922406 1.1095967 1.1164693 1.1343957 1.2270784 1.2434494 1.2765848 1.3486298 1.3690105 1.4716269 1.5374035 1.5829068 1.6126067 1.6313808 1.6783685 1.6809689 1.7566132 1.7911748 1.8218933 1.8455408 1.8657664 1.9503607 1.9765947 1.9995043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1825.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 821.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 365.010 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.318 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.33333 0.23810 157 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594839 -3.6592308 -3.6524289 -3.6521801 -3.6468037 -3.6467491 -2.1715111 -2.1714967 -2.1714155 -2.1714051 -2.1711969 -2.1711920 -2.1707153 -2.1706857 -2.1699754 -2.1698975 -1.8221143 -0.6253584 -0.6189944 -0.6084971 -0.3872136 -0.3795536 0.0036106 0.0083503 0.1319393 0.1385168 0.1396881 0.1463866 0.1683621 0.1728404 0.1827173 0.1968081 0.2190932 0.2291951 0.3107642 0.3318887 0.3652516 0.3744235 0.6928730 0.7327646 0.7640904 0.7906247 0.8885087 0.8981962 0.9577960 1.0638777 1.1161350 1.1216125 1.1476779 1.1774777 1.2341711 1.2712536 1.2955862 1.3812715 1.4468492 1.4787805 1.5346380 1.6088717 1.6091919 1.6221246 1.6344958 1.6459060 1.7462000 1.8065899 1.8395196 1.8580812 1.9124220 1.9212723 1.9700338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1793.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 896.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 352.818 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.886 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.38095 0.23810 158 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597210 -3.6595361 -3.6521395 -3.6519585 -3.6467943 -3.6467543 -2.1714786 -2.1714753 -2.1714245 -2.1714038 -2.1711933 -2.1711760 -2.1707224 -2.1707008 -2.1699676 -2.1698790 -1.8219563 -0.6244639 -0.6211452 -0.6081163 -0.3806881 -0.3773573 -0.0008727 0.0030134 0.1396752 0.1404670 0.1412742 0.1454311 0.1703513 0.1724449 0.1810791 0.2089097 0.2237602 0.2371693 0.2959998 0.3085485 0.3462844 0.3603238 0.6885131 0.7362389 0.7632013 0.7929148 0.8812507 0.8949291 0.9341617 1.0729829 1.1077053 1.1273645 1.1777319 1.2213333 1.2352314 1.2997091 1.3348826 1.4111444 1.4668211 1.4921414 1.5276159 1.5575560 1.6141801 1.6342866 1.6428902 1.6648735 1.7330004 1.8090279 1.8355539 1.8562495 1.8860378 1.9470134 1.9565417 1.9840678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 900.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 343.114 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.8, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.42857 0.23810 159 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598897 -3.6595541 -3.6521250 -3.6517968 -3.6468109 -3.6467374 -2.1714662 -2.1714609 -2.1714201 -2.1714133 -2.1711913 -2.1711781 -2.1707266 -2.1707179 -2.1699865 -2.1698980 -1.8219022 -0.6232569 -0.6227653 -0.6079953 -0.3796423 -0.3753912 -0.0039712 0.0030397 0.1394206 0.1402838 0.1410308 0.1551600 0.1603884 0.1709550 0.1860116 0.2147595 0.2249226 0.2481725 0.2821848 0.3018988 0.3362656 0.3572609 0.6870505 0.7427347 0.7596358 0.7933037 0.8789202 0.8963687 0.9208701 1.0804627 1.0997010 1.1304028 1.1886121 1.2297185 1.2400064 1.3183328 1.3595750 1.4360158 1.4432157 1.4926032 1.4974845 1.5711986 1.6238165 1.6378748 1.6570346 1.6686324 1.7316522 1.8039666 1.8051243 1.8720646 1.8999238 1.9389733 1.9396518 1.9481194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 975.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 373.069 Mflops Seclr4(Backtransform (CPU)) : 0.050 177.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.85714 0.23810 160 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587925 -3.6587671 -3.6527466 -3.6527221 -3.6474600 -3.6461397 -2.1717545 -2.1716511 -2.1712992 -2.1712751 -2.1712229 -2.1712008 -2.1706679 -2.1706175 -2.1700918 -2.1700433 -1.8242904 -0.6176749 -0.6118837 -0.6064035 -0.4856076 -0.3887219 0.0217377 0.0551983 0.0730069 0.0776256 0.1003560 0.1648983 0.1677878 0.2094393 0.2360758 0.2462996 0.2582228 0.2804829 0.3658099 0.4601530 0.4928620 0.5486963 0.6736492 0.7234051 0.7518647 0.8088780 0.8523172 0.8867974 0.9101370 0.9749439 0.9961325 1.0174901 1.0559819 1.0895319 1.1490265 1.1897149 1.2353022 1.3497149 1.3548927 1.4107428 1.4243328 1.4401548 1.5458920 1.5479758 1.6655007 1.6863574 1.7006391 1.7450027 1.7772379 1.8149982 1.8674645 1.8711981 1.8818666 1.9693250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1466.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 781.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 418.924 Mflops Seclr4(Backtransform (CPU)) : 0.050 174.453 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.90476 0.23810 161 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591052 -3.6587439 -3.6527622 -3.6524078 -3.6474932 -3.6461081 -2.1717340 -2.1716296 -2.1712795 -2.1712679 -2.1712056 -2.1711895 -2.1706539 -2.1706007 -2.1700816 -2.1700267 -1.8244044 -0.6183320 -0.6091863 -0.6071517 -0.4904531 -0.3890362 0.0170626 0.0521792 0.0728381 0.0812237 0.0951265 0.1683540 0.1727992 0.2109996 0.2391443 0.2460606 0.2658245 0.3077798 0.3442822 0.4757522 0.5107519 0.5370521 0.6747770 0.7157697 0.7306310 0.8038361 0.8175461 0.8865744 0.9061541 0.9764742 0.9999247 1.0320868 1.0815673 1.1037069 1.1723612 1.2098632 1.2174361 1.3203310 1.3614746 1.3887022 1.4209033 1.4274307 1.4991702 1.5773966 1.6775351 1.6910368 1.7063881 1.7312929 1.7581855 1.8048741 1.8511384 1.8609936 1.9305547 1.9646629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 723.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 448.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.28571 0.09524 0.28571 162 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587194 -3.6568252 -3.6547104 -3.6528375 -3.6472283 -3.6463535 -2.1716821 -2.1715833 -2.1713047 -2.1712685 -2.1712322 -2.1711945 -2.1706810 -2.1706691 -2.1700305 -2.1699695 -1.8235611 -0.6219183 -0.6137411 -0.6073823 -0.4525716 -0.3878117 0.0347382 0.0648574 0.0816983 0.0912486 0.1130090 0.1247789 0.1517213 0.1960662 0.2162700 0.2166564 0.2340831 0.2418448 0.3951692 0.3970648 0.4654965 0.5027947 0.7455400 0.7526804 0.7895639 0.8564075 0.8777071 0.8974363 0.9269671 0.9545816 0.9799047 1.0007141 1.0521546 1.0903488 1.1201027 1.2214144 1.2389851 1.2731243 1.3969615 1.4698864 1.4711751 1.5166520 1.5430802 1.5843742 1.6135936 1.7106435 1.7164072 1.7597519 1.8233414 1.8623771 1.8787602 1.9400155 1.9638168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 787.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 358.316 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.033 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.14286 0.28571 163 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588362 -3.6558004 -3.6557537 -3.6527438 -3.6471184 -3.6464560 -2.1716577 -2.1715737 -2.1713268 -2.1712966 -2.1712247 -2.1711891 -2.1707070 -2.1706830 -2.1700287 -2.1699632 -1.8232230 -0.6244199 -0.6121736 -0.6091108 -0.4369538 -0.3870639 0.0262586 0.0701775 0.0870689 0.1018704 0.1030137 0.1350449 0.1475269 0.1833903 0.2091271 0.2110170 0.2269400 0.2339687 0.3823841 0.3885195 0.4519227 0.4711686 0.7401441 0.7676934 0.8283214 0.8331263 0.8462515 0.8992154 0.9201038 0.9594720 0.9969521 1.0308873 1.1045309 1.1172064 1.1484593 1.2127788 1.2288370 1.2702592 1.4098698 1.4317545 1.4912337 1.5372424 1.5613228 1.5989686 1.6424284 1.7128085 1.7396195 1.7773830 1.8411315 1.8635983 1.8725625 1.9012685 1.9602251 1.9761197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 756.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 462.240 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.8, HORB = 0.0, DIAG = 1.5 K= 0.38095 0.19048 0.28571 164 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589565 -3.6569179 -3.6546617 -3.6526476 -3.6470060 -3.6465618 -2.1715934 -2.1715455 -2.1713401 -2.1713263 -2.1712117 -2.1711948 -2.1707047 -2.1706901 -2.1700166 -2.1699519 -1.8228809 -0.6260328 -0.6113177 -0.6107906 -0.4206782 -0.3862817 0.0177757 0.0520346 0.0990951 0.1141702 0.1160141 0.1446190 0.1449399 0.1697057 0.2041564 0.2057380 0.2227544 0.2248972 0.3674357 0.3778156 0.4327299 0.4406111 0.7330333 0.7580959 0.7890400 0.8156448 0.8788324 0.9111247 0.9361024 0.9967236 1.0178655 1.0598970 1.0978946 1.1350260 1.1893422 1.2054950 1.2606126 1.2964209 1.3800035 1.4422006 1.5111172 1.5232936 1.5940714 1.6203714 1.6668869 1.7235371 1.7432030 1.7882370 1.8077574 1.8458922 1.8797307 1.8964892 1.9598160 1.9924814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1856.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 777.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 359.414 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.23810 0.28571 165 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590688 -3.6579654 -3.6536457 -3.6525581 -3.6468999 -3.6466609 -2.1715717 -2.1715384 -2.1713750 -2.1713689 -2.1712042 -2.1711980 -2.1707226 -2.1707063 -2.1699934 -2.1699273 -1.8225650 -0.6266800 -0.6138006 -0.6097193 -0.4051943 -0.3855466 0.0117387 0.0318147 0.1135709 0.1271605 0.1306230 0.1455142 0.1521067 0.1581607 0.1978039 0.2032882 0.2153102 0.2242090 0.3487636 0.3652168 0.4069216 0.4148539 0.7225284 0.7437579 0.7627690 0.8032380 0.8929067 0.9163976 0.9673006 1.0472712 1.0515825 1.0532393 1.1013241 1.1319513 1.2054927 1.2417055 1.2948477 1.3365695 1.3676360 1.4750959 1.5148774 1.5417344 1.6007222 1.6288892 1.6594251 1.6749220 1.7571709 1.7886366 1.8126064 1.8463282 1.8666142 1.9347866 1.9991960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2218.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 773.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 372.899 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.686 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.28571 0.28571 166 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591624 -3.6588473 -3.6527938 -3.6524834 -3.6468117 -3.6467443 -2.1715437 -2.1715184 -2.1713969 -2.1713896 -2.1712033 -2.1711919 -2.1707267 -2.1707158 -2.1699881 -2.1699198 -1.8223022 -0.6264053 -0.6164092 -0.6089714 -0.3920822 -0.3848454 0.0087881 0.0156258 0.1267716 0.1354122 0.1380381 0.1454833 0.1582557 0.1606318 0.1895092 0.1992397 0.2171300 0.2267244 0.3285398 0.3481447 0.3813204 0.3925878 0.7099331 0.7312389 0.7618167 0.7968892 0.8945902 0.9104101 0.9677849 1.0410426 1.1032904 1.1094698 1.1122529 1.1225435 1.2383776 1.2607305 1.2949433 1.3618609 1.4348945 1.4822923 1.5357647 1.5732386 1.5881501 1.6126371 1.6185992 1.6491466 1.7497480 1.8052523 1.8419485 1.8611623 1.8697524 1.9413218 1.9906797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 876.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 354.364 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.382 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.33333 0.28571 167 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594836 -3.6592296 -3.6524291 -3.6521801 -3.6468035 -3.6467486 -2.1715070 -2.1714977 -2.1714076 -2.1713887 -2.1712028 -2.1711822 -2.1707146 -2.1706826 -2.1699748 -2.1698935 -1.8221142 -0.6253419 -0.6189917 -0.6085201 -0.3852606 -0.3816378 0.0044899 0.0083533 0.1353363 0.1379649 0.1396972 0.1434930 0.1668260 0.1707820 0.1793599 0.2015729 0.2223745 0.2315199 0.3122966 0.3262529 0.3593193 0.3770720 0.7022801 0.7276694 0.7652984 0.7982928 0.8857351 0.9027662 0.9480456 1.0487642 1.1047079 1.1151384 1.1582153 1.1793732 1.2480888 1.2746106 1.3132617 1.3853279 1.4555702 1.5031518 1.5165006 1.5600604 1.6056948 1.6112882 1.6398508 1.6493409 1.7441755 1.8148073 1.8326274 1.8621898 1.8775397 1.9218506 1.9671176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 704.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 340.412 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.57143 0.38095 0.28571 168 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598167 -3.6592648 -3.6524011 -3.6518606 -3.6468350 -3.6467154 -2.1714875 -2.1714693 -2.1714270 -2.1713991 -2.1711900 -2.1711797 -2.1707247 -2.1707211 -2.1699879 -2.1699014 -1.8220164 -0.6236998 -0.6213767 -0.6083128 -0.3847667 -0.3768707 -0.0011102 0.0087913 0.1341709 0.1385769 0.1393446 0.1534987 0.1661830 0.1719761 0.1768799 0.2095423 0.2244304 0.2380931 0.2971732 0.3182235 0.3404281 0.3708093 0.6981534 0.7338055 0.7616006 0.8028367 0.8779684 0.9036878 0.9260764 1.0606250 1.0931274 1.1184985 1.1948210 1.2288967 1.2352214 1.2975467 1.3249356 1.4060149 1.4232193 1.4889001 1.5081927 1.5564653 1.6200903 1.6450018 1.6639989 1.6904850 1.7407246 1.7764906 1.8071728 1.8667053 1.8691662 1.9319926 1.9450125 1.9766737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1460.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 778.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 356.644 Mflops Seclr4(Backtransform (CPU)) : 0.050 171.474 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.9, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.80952 0.28571 169 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585549 -3.6585112 -3.6530090 -3.6529661 -3.6474025 -3.6461912 -2.1717640 -2.1716335 -2.1712641 -2.1712596 -2.1712318 -2.1712003 -2.1706138 -2.1706053 -2.1700417 -2.1700011 -1.8241047 -0.6168391 -0.6150909 -0.6061317 -0.4769339 -0.3889291 0.0295556 0.0583918 0.0710257 0.0783805 0.1072654 0.1546165 0.1618617 0.2067774 0.2309555 0.2457111 0.2475018 0.2576937 0.3838197 0.4345679 0.4821594 0.5458856 0.6901175 0.7276111 0.7662942 0.8262147 0.8852830 0.9113440 0.9145658 0.9716925 0.9792985 0.9954707 1.0422769 1.0706771 1.1220760 1.1867069 1.2419224 1.3625834 1.3630053 1.4254817 1.4449340 1.4521696 1.5451427 1.5745212 1.6328786 1.6862668 1.6884947 1.7508073 1.8178825 1.8325436 1.8536764 1.8541732 1.9189655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1320.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 774.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 365.539 Mflops Seclr4(Backtransform (CPU)) : 0.050 175.938 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.85714 0.28571 170 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590130 -3.6584801 -3.6530301 -3.6525077 -3.6474524 -3.6461454 -2.1717361 -2.1716509 -2.1712979 -2.1712600 -2.1712185 -2.1711984 -2.1706735 -2.1706155 -2.1700841 -2.1700024 -1.8242588 -0.6176870 -0.6118213 -0.6069337 -0.4837394 -0.3892229 0.0233532 0.0553201 0.0703363 0.0812001 0.1006255 0.1611519 0.1688482 0.2093752 0.2355004 0.2481034 0.2535229 0.2846140 0.3601409 0.4569614 0.4907014 0.5363381 0.6899983 0.7279306 0.7550171 0.8117892 0.8567159 0.8841882 0.9086173 0.9784422 0.9831327 1.0145145 1.0596001 1.0865056 1.1531290 1.2043833 1.2211799 1.3390475 1.3621115 1.4113107 1.4466333 1.4528534 1.5268332 1.5605982 1.6497162 1.6692367 1.6978771 1.7343575 1.7855632 1.8019236 1.8327829 1.8985950 1.9215533 1.9943593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1466.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 781.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 358.164 Mflops Seclr4(Backtransform (CPU)) : 0.050 174.453 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.90476 0.28571 171 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591776 -3.6584624 -3.6530440 -3.6523424 -3.6474689 -3.6461304 -2.1717403 -2.1716261 -2.1712791 -2.1712644 -2.1712127 -2.1711891 -2.1706618 -2.1706226 -2.1700882 -2.1700253 -1.8243119 -0.6180091 -0.6095741 -0.6082735 -0.4860802 -0.3893215 0.0210810 0.0539997 0.0694587 0.0844376 0.0972650 0.1625532 0.1715835 0.2104486 0.2371188 0.2480820 0.2557689 0.3070932 0.3391043 0.4670686 0.5058582 0.5156376 0.7018086 0.7286488 0.7423087 0.8197843 0.8266380 0.8800383 0.9068988 0.9814723 0.9815021 1.0192189 1.0791706 1.0882177 1.1571385 1.2114846 1.2287213 1.3162260 1.3821004 1.3890156 1.4504185 1.4561634 1.4993282 1.5753373 1.6518733 1.6657650 1.6979921 1.7241442 1.7728487 1.7942710 1.8258436 1.8934928 1.9640914 1.9913627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2286.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 729.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 357.292 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.375 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.09524 0.33333 172 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584289 -3.6563331 -3.6552129 -3.6531360 -3.6471398 -3.6464382 -2.1716677 -2.1715881 -2.1713252 -2.1712851 -2.1712407 -2.1711949 -2.1707117 -2.1706894 -2.1700390 -2.1699672 -1.8233619 -0.6250305 -0.6126949 -0.6070266 -0.4411250 -0.3893215 0.0319155 0.0675609 0.0874987 0.0945423 0.1047651 0.1339663 0.1434455 0.1887966 0.2092725 0.2109473 0.2230138 0.2373914 0.3872080 0.4125544 0.4539992 0.4989195 0.7275217 0.7624957 0.7948226 0.8567548 0.8668579 0.9061041 0.9276767 0.9624353 0.9734260 1.0040363 1.0928365 1.1096823 1.1185860 1.2174994 1.2416752 1.2814429 1.3844732 1.4343028 1.4847955 1.5116044 1.5454541 1.5955572 1.6252452 1.7212678 1.7556293 1.7835184 1.8354683 1.8615505 1.8726158 1.9062005 1.9778818 1.9820701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1598.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 671.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 272.929 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 0.38095 0.14286 0.33333 173 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585471 -3.6563281 -3.6552374 -3.6530389 -3.6470277 -3.6465435 -2.1716262 -2.1715531 -2.1713331 -2.1713107 -2.1712228 -2.1711908 -2.1707191 -2.1706947 -2.1700284 -2.1699511 -1.8230566 -0.6269076 -0.6113440 -0.6087561 -0.4258816 -0.3895060 0.0237890 0.0576612 0.0956223 0.1060630 0.1105494 0.1397179 0.1435564 0.1745706 0.2034605 0.2076080 0.2190860 0.2283755 0.3775689 0.4025648 0.4394253 0.4656949 0.7234859 0.7700487 0.8190436 0.8295679 0.8492553 0.9127186 0.9322604 0.9631032 0.9941191 1.0404625 1.1036766 1.1219128 1.1653420 1.2014119 1.2570010 1.3028896 1.4036770 1.4143906 1.4962933 1.5241567 1.5653633 1.5946479 1.6455590 1.7222504 1.7503300 1.7977455 1.8003914 1.8651470 1.8706465 1.9161809 1.9485901 1.9944334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2238.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 762.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 392.634 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.644 Mflops TIME HAMILT (CPU) = 1.5, HNS = 3.0, HORB = 0.0, DIAG = 1.7 K= 0.42857 0.19048 0.33333 174 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586635 -3.6574212 -3.6541705 -3.6529437 -3.6469173 -3.6466479 -2.1715833 -2.1715529 -2.1713541 -2.1713519 -2.1712059 -2.1711894 -2.1707240 -2.1707122 -2.1699986 -2.1699437 -1.8227619 -0.6277376 -0.6110087 -0.6102537 -0.4107416 -0.3898276 0.0175864 0.0392259 0.1086593 0.1190794 0.1241127 0.1380039 0.1501250 0.1612713 0.2013540 0.2035414 0.2164194 0.2218197 0.3649005 0.3880496 0.4215702 0.4327594 0.7248227 0.7547161 0.7792129 0.8142079 0.8940811 0.9187699 0.9494223 0.9919993 1.0227080 1.0504267 1.0918098 1.1299292 1.1820211 1.2244577 1.3049361 1.3241960 1.3819127 1.4634766 1.5066136 1.5212997 1.5866433 1.6082057 1.6320445 1.6717138 1.7635193 1.7747680 1.8064848 1.8626388 1.8919879 1.9156639 1.9837967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 875.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 355.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.215 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.23810 0.33333 175 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587662 -3.6583951 -3.6532246 -3.6528597 -3.6468205 -3.6467397 -2.1715616 -2.1715478 -2.1713744 -2.1713671 -2.1712047 -2.1711905 -2.1707240 -2.1707088 -2.1699966 -2.1699401 -1.8225032 -0.6275242 -0.6136111 -0.6094809 -0.3971453 -0.3902205 0.0144743 0.0229352 0.1214058 0.1300317 0.1342602 0.1419057 0.1520166 0.1536096 0.1957094 0.2029211 0.2144518 0.2234131 0.3475228 0.3691411 0.3991906 0.4083251 0.7256702 0.7352022 0.7609051 0.8042738 0.9113463 0.9169964 0.9662779 1.0235331 1.0480185 1.0654893 1.1029812 1.1168393 1.2097828 1.2688858 1.3009359 1.3404803 1.4308570 1.4864436 1.5292834 1.5443681 1.5617738 1.5980724 1.6101260 1.6509062 1.7458287 1.7905443 1.8313389 1.8569262 1.8856237 1.9535244 1.9952874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 740.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 347.371 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.130 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.52381 0.28571 0.33333 176 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591624 -3.6588463 -3.6527931 -3.6524825 -3.6468119 -3.6467430 -2.1715373 -2.1715202 -2.1713766 -2.1713657 -2.1711994 -2.1711833 -2.1707173 -2.1706914 -2.1699885 -2.1699110 -1.8223021 -0.6263867 -0.6164060 -0.6089977 -0.3908922 -0.3861237 0.0105670 0.0144870 0.1296544 0.1336538 0.1386362 0.1431941 0.1558041 0.1614581 0.1875929 0.2014339 0.2199709 0.2276675 0.3298266 0.3458564 0.3758140 0.3941157 0.7196602 0.7227648 0.7649357 0.7999663 0.9012511 0.9137083 0.9593187 1.0239707 1.0978905 1.1030366 1.1144339 1.1266173 1.2439505 1.2728516 1.3108138 1.3595447 1.4479281 1.4935164 1.5234041 1.5603859 1.5792677 1.5807483 1.6254023 1.6525302 1.7464141 1.8071460 1.8361499 1.8557786 1.8899929 1.9088153 1.9809377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2190.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 746.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 344.891 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.57143 0.33333 0.33333 177 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596525 -3.6588977 -3.6527512 -3.6520116 -3.6468588 -3.6466947 -2.1715214 -2.1714891 -2.1714088 -2.1714001 -2.1711999 -2.1711768 -2.1707232 -2.1707093 -2.1699818 -2.1699154 -1.8221748 -0.6245353 -0.6192176 -0.6087475 -0.3911844 -0.3792651 0.0032361 0.0156253 0.1286789 0.1362745 0.1371279 0.1503930 0.1621493 0.1686155 0.1800277 0.2050989 0.2236696 0.2317956 0.3152328 0.3310125 0.3544914 0.3861885 0.7107355 0.7258263 0.7654353 0.8046945 0.8877509 0.9117798 0.9371573 1.0380480 1.0905991 1.1050154 1.1675368 1.1846397 1.2519578 1.2750962 1.3141309 1.3787994 1.4042569 1.4932413 1.5218159 1.5444194 1.6058737 1.6161863 1.6679847 1.6825087 1.7546508 1.7810794 1.8099495 1.8453906 1.8823249 1.9195933 1.9462982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 730.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 342.197 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.61905 0.38095 0.33333 178 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598206 -3.6589160 -3.6527366 -3.6518497 -3.6468748 -3.6466780 -2.1714967 -2.1714723 -2.1714246 -2.1713963 -2.1712046 -2.1711839 -2.1707346 -2.1707191 -2.1699909 -2.1699027 -1.8221312 -0.6226993 -0.6213660 -0.6086715 -0.3913140 -0.3768906 0.0007522 0.0163403 0.1276283 0.1361262 0.1368918 0.1581699 0.1605909 0.1702401 0.1782056 0.2078469 0.2239932 0.2343511 0.3064743 0.3370950 0.3372907 0.3836651 0.7076807 0.7305120 0.7613734 0.8090242 0.8848984 0.9138066 0.9214550 1.0486383 1.0805682 1.1065431 1.2021011 1.2232088 1.2289347 1.2907900 1.2986581 1.3676959 1.4080301 1.4788789 1.5093104 1.5563531 1.6209532 1.6605691 1.6635664 1.6932745 1.7555953 1.7677076 1.8007599 1.8480993 1.8632206 1.9177982 1.9626668 1.9776814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.870 121.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 359.100 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.502 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 4.3 K= 1.00000 0.76190 0.33333 179 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582552 -3.6581914 -3.6533358 -3.6532733 -3.6473327 -3.6462561 -2.1717315 -2.1716224 -2.1712876 -2.1712519 -2.1712431 -2.1712024 -2.1706677 -2.1706270 -2.1700434 -2.1699977 -1.8238954 -0.6188480 -0.6155406 -0.6058259 -0.4668149 -0.3892734 0.0369517 0.0586824 0.0739763 0.0802019 0.1151494 0.1400882 0.1546979 0.2033655 0.2246043 0.2335039 0.2379167 0.2489802 0.4025007 0.4136068 0.4723419 0.5424327 0.7071765 0.7300927 0.7569846 0.8528537 0.9047009 0.9141269 0.9476867 0.9586983 0.9747712 0.9925886 1.0397192 1.0548003 1.0968522 1.2011635 1.2411942 1.3412409 1.3677025 1.4268804 1.4585274 1.4673118 1.5583256 1.5787563 1.6129544 1.6836615 1.7291846 1.7724647 1.8178994 1.8348274 1.8683728 1.8903964 1.9404746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 943.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 366.314 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.80952 0.33333 180 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588476 -3.6581561 -3.6533601 -3.6526805 -3.6473965 -3.6461961 -2.1717579 -2.1716306 -2.1712842 -2.1712444 -2.1712374 -2.1711867 -2.1706773 -2.1706327 -2.1700607 -2.1699916 -1.8240733 -0.6168556 -0.6149822 -0.6066470 -0.4751812 -0.3893187 0.0308055 0.0574056 0.0702632 0.0816342 0.1074748 0.1504515 0.1631751 0.2066475 0.2304894 0.2408555 0.2496916 0.2620921 0.3775140 0.4340593 0.4781690 0.5348506 0.7048032 0.7320180 0.7682161 0.8246135 0.8872987 0.9069937 0.9148977 0.9642035 0.9802685 1.0012716 1.0411447 1.0725301 1.1371052 1.1967354 1.2252570 1.3400417 1.3687309 1.4282495 1.4573569 1.4710256 1.5447706 1.5659719 1.6318620 1.6549208 1.7086690 1.7360651 1.8004494 1.8221400 1.8439863 1.9042590 1.9354207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1275.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 765.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 358.825 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.533 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.09524 0.85714 0.33333 181 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591740 -3.6581217 -3.6533883 -3.6523541 -3.6474289 -3.6461649 -2.1717404 -2.1716076 -2.1712712 -2.1712410 -2.1712198 -2.1711815 -2.1706637 -2.1706313 -2.1700599 -2.1699768 -1.8241669 -0.6173809 -0.6117502 -0.6083874 -0.4795544 -0.3893527 0.0268203 0.0557994 0.0681157 0.0862816 0.1017890 0.1539062 0.1684728 0.2090599 0.2337334 0.2446952 0.2501779 0.2895186 0.3478672 0.4535480 0.4850129 0.5127981 0.7200879 0.7420493 0.7635780 0.8194456 0.8589670 0.8815778 0.9046823 0.9660908 0.9877222 1.0104799 1.0534484 1.0846446 1.1465302 1.2069531 1.2344490 1.3134751 1.3822292 1.4166335 1.4710940 1.4865324 1.5084421 1.5769076 1.6184186 1.6615769 1.6843027 1.7225788 1.7823416 1.7843320 1.8358839 1.9258081 1.9770294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 766.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 353.967 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.38095 0.09524 0.38095 182 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580778 -3.6558275 -3.6557275 -3.6534924 -3.6470436 -3.6465306 -2.1716410 -2.1715714 -2.1713283 -2.1712968 -2.1712272 -2.1711922 -2.1707109 -2.1707043 -2.1700298 -2.1699656 -1.8231945 -0.6275875 -0.6117919 -0.6067272 -0.4298065 -0.3919867 0.0292301 0.0596689 0.0945109 0.0989261 0.1078166 0.1347997 0.1432704 0.1809258 0.2024655 0.2080827 0.2136531 0.2314262 0.3852422 0.4276902 0.4426000 0.4930745 0.7103817 0.7709806 0.8025112 0.8468246 0.8566034 0.9030105 0.9394169 0.9678177 0.9796357 1.0191766 1.0839084 1.1248665 1.1391446 1.2014833 1.2580336 1.3070393 1.3908145 1.4008055 1.4902353 1.5077378 1.5597734 1.5961729 1.6302960 1.7231873 1.7606698 1.7797491 1.8060473 1.8412181 1.8988753 1.9328516 1.9582972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 749.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 359.630 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.124 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.14286 0.38095 183 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581948 -3.6568428 -3.6547327 -3.6533941 -3.6469317 -3.6466368 -2.1716036 -2.1715583 -2.1713396 -2.1713215 -2.1712178 -2.1711969 -2.1707184 -2.1707015 -2.1700062 -2.1699490 -1.8229366 -0.6286722 -0.6107391 -0.6084994 -0.4155209 -0.3934531 0.0232736 0.0448495 0.1048288 0.1110629 0.1179813 0.1316770 0.1506011 0.1665242 0.1998530 0.2058822 0.2122850 0.2229982 0.3783968 0.4127486 0.4306966 0.4577193 0.7119937 0.7709101 0.8099597 0.8250080 0.8550892 0.9242161 0.9394208 0.9666977 1.0027174 1.0487680 1.0884139 1.1169205 1.1669972 1.1987883 1.3032810 1.3147340 1.3922692 1.4525426 1.4974913 1.5188759 1.5744150 1.5857181 1.6148057 1.6677698 1.7620041 1.7747395 1.7976953 1.8644821 1.9089763 1.9304792 1.9740777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 924.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 127.882 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.107 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 3.9 K= 0.47619 0.19048 0.38095 184 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583037 -3.6578858 -3.6537141 -3.6533018 -3.6468268 -3.6467360 -2.1715713 -2.1715617 -2.1713629 -2.1713492 -2.1711966 -2.1711886 -2.1707233 -2.1707213 -2.1699906 -2.1699404 -1.8226995 -0.6286160 -0.6108456 -0.6099792 -0.4020584 -0.3950999 0.0201549 0.0296810 0.1161939 0.1231459 0.1284047 0.1323326 0.1524997 0.1554136 0.2002245 0.2039176 0.2113910 0.2205254 0.3662467 0.3925875 0.4176065 0.4242373 0.7181597 0.7561517 0.7738072 0.8131350 0.9003149 0.9327791 0.9577524 0.9857231 1.0253887 1.0375609 1.0981385 1.1144212 1.1773544 1.2510929 1.3087400 1.3213536 1.4382582 1.4876615 1.5224518 1.5240257 1.5485467 1.5788073 1.5990246 1.6387874 1.7519563 1.7799535 1.8058373 1.8727257 1.9090330 1.9519563 1.9901360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 730.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 292.008 Mflops Seclr4(Backtransform (CPU)) : 0.050 164.254 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.52381 0.23810 0.38095 185 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587656 -3.6583948 -3.6532246 -3.6528595 -3.6468191 -3.6467396 -2.1715582 -2.1715398 -2.1713549 -2.1713525 -2.1711975 -2.1711780 -2.1707224 -2.1707150 -2.1699818 -2.1699307 -1.8225032 -0.6275064 -0.6136084 -0.6095071 -0.3967187 -0.3906854 0.0166103 0.0210800 0.1234021 0.1285590 0.1352162 0.1392477 0.1517323 0.1540014 0.1945440 0.2032653 0.2164549 0.2243785 0.3490757 0.3681858 0.3942235 0.4098450 0.7189113 0.7416427 0.7632519 0.8046133 0.9159065 0.9274391 0.9628705 1.0034767 1.0470184 1.0721770 1.1029715 1.1074853 1.2143152 1.2906646 1.2969606 1.3371094 1.4467387 1.4891009 1.5167415 1.5420235 1.5626230 1.5665307 1.6157023 1.6518313 1.7403469 1.7951493 1.8272504 1.8690995 1.8869074 1.9293999 1.9840849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1873.075 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 717.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 332.991 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.57143 0.28571 0.38095 186 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594014 -3.6584615 -3.6531693 -3.6522457 -3.6468811 -3.6466773 -2.1715534 -2.1715191 -2.1714011 -2.1713885 -2.1712094 -2.1711856 -2.1707346 -2.1707069 -2.1699979 -2.1699376 -1.8223632 -0.6255439 -0.6166137 -0.6092599 -0.3980199 -0.3824939 0.0084902 0.0229627 0.1226031 0.1321752 0.1342964 0.1469441 0.1565826 0.1606922 0.1881461 0.2038690 0.2223848 0.2288282 0.3335174 0.3452378 0.3739389 0.4019628 0.7155151 0.7313253 0.7687222 0.8021692 0.9065366 0.9215727 0.9478157 1.0153307 1.0861209 1.0908088 1.1172534 1.1378494 1.2442727 1.2750990 1.3136902 1.3544948 1.3923918 1.4918809 1.5144679 1.5483109 1.5790861 1.5910694 1.6642614 1.6817063 1.7527168 1.7937941 1.8020389 1.8513238 1.8875261 1.9023926 1.9534082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 749.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 351.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.61905 0.33333 0.38095 187 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597331 -3.6584954 -3.6531392 -3.6519249 -3.6469125 -3.6466434 -2.1715265 -2.1714819 -2.1714028 -2.1713800 -2.1712078 -2.1711818 -2.1707248 -2.1707080 -2.1699991 -2.1699201 -1.8222905 -0.6230765 -0.6195765 -0.6091602 -0.3987499 -0.3782148 0.0042391 0.0250088 0.1208480 0.1326515 0.1330438 0.1517719 0.1632874 0.1648083 0.1845242 0.2059636 0.2236817 0.2316877 0.3220656 0.3375308 0.3588237 0.3977969 0.7133947 0.7310473 0.7647143 0.8088609 0.9017550 0.9187268 0.9259115 1.0351912 1.0753800 1.0915854 1.1626580 1.1970622 1.2388858 1.2615835 1.3019665 1.3378020 1.3919504 1.4762009 1.5256361 1.5533161 1.6070412 1.6291481 1.6626168 1.6896793 1.7661736 1.7803275 1.7985578 1.8416802 1.8712669 1.9142739 1.9579835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 797.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 298.911 Mflops Seclr4(Backtransform (CPU)) : 0.050 171.500 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.71429 0.38095 188 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579032 -3.6578180 -3.6537182 -3.6536344 -3.6472501 -3.6463340 -2.1716764 -2.1716050 -2.1713045 -2.1712552 -2.1712532 -2.1711865 -2.1706955 -2.1706675 -2.1700349 -2.1699721 -1.8236811 -0.6223323 -0.6143872 -0.6055126 -0.4557632 -0.3899985 0.0400907 0.0597713 0.0806052 0.0831149 0.1234573 0.1238785 0.1466482 0.1998669 0.2172557 0.2216198 0.2249798 0.2467412 0.3999502 0.4213310 0.4620681 0.5382572 0.7214857 0.7270521 0.7462214 0.8763196 0.9061544 0.9326789 0.9393987 0.9404626 0.9699364 1.0406108 1.0429654 1.0520122 1.0824166 1.2166144 1.2499924 1.3017917 1.3617627 1.4129941 1.4605126 1.4808589 1.5741097 1.5901111 1.6044317 1.7011830 1.7671748 1.8039903 1.8216337 1.8241748 1.8983196 1.9328507 1.9424439 1.9986112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 804.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 128.486 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.522 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 4.1 K= 1.04762 0.76190 0.38095 189 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586148 -3.6577793 -3.6537456 -3.6529208 -3.6473262 -3.6462620 -2.1717374 -2.1716003 -2.1712860 -2.1712522 -2.1712447 -2.1711919 -2.1706548 -2.1706465 -2.1700402 -2.1699774 -1.8238643 -0.6187274 -0.6155259 -0.6063233 -0.4652411 -0.3894769 0.0373504 0.0574189 0.0747196 0.0830712 0.1153521 0.1360548 0.1560917 0.2028541 0.2242647 0.2288810 0.2425118 0.2510537 0.3955254 0.4144982 0.4679135 0.5325465 0.7200381 0.7306163 0.7599987 0.8480521 0.9018937 0.9113574 0.9441222 0.9584872 0.9841947 0.9975094 1.0269633 1.0703948 1.1216922 1.2032966 1.2250964 1.3176506 1.3696631 1.4311619 1.4599148 1.4819429 1.5599701 1.5737132 1.6164129 1.6763057 1.7297184 1.7613997 1.7874652 1.8591977 1.8849397 1.8905211 1.9618071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1460.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 700.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 262.474 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 1.09524 0.80952 0.38095 190 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590961 -3.6577297 -3.6537876 -3.6524429 -3.6473747 -3.6462158 -2.1717585 -2.1716103 -2.1712822 -2.1712497 -2.1712340 -2.1711894 -2.1706890 -2.1706595 -2.1700586 -2.1699864 -1.8239822 -0.6165708 -0.6147604 -0.6081096 -0.4712687 -0.3892001 0.0330176 0.0559853 0.0709123 0.0874839 0.1082904 0.1421098 0.1637266 0.2062379 0.2290530 0.2339483 0.2514811 0.2676759 0.3624068 0.4341095 0.4707896 0.5115957 0.7339931 0.7433462 0.7814229 0.8193595 0.8774588 0.9027504 0.9225743 0.9516109 0.9905284 1.0043835 1.0302016 1.0833238 1.1442492 1.2029226 1.2270336 1.3063791 1.3826076 1.4395079 1.4719503 1.5011798 1.5387994 1.5705373 1.6169700 1.6410285 1.7091620 1.7202752 1.7718610 1.7924225 1.8824507 1.9482846 1.9755847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1441.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 823.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 369.012 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.442 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.85714 0.38095 191 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592612 -3.6577125 -3.6538017 -3.6522782 -3.6473913 -3.6462000 -2.1717282 -2.1715962 -2.1712862 -2.1712422 -2.1712296 -2.1711870 -2.1706724 -2.1706459 -2.1700605 -2.1699746 -1.8240229 -0.6167784 -0.6122640 -0.6099910 -0.4733373 -0.3891148 0.0312650 0.0553422 0.0696163 0.0905956 0.1047669 0.1438835 0.1661790 0.2077709 0.2307619 0.2360832 0.2518842 0.2842903 0.3418510 0.4480428 0.4700299 0.4975611 0.7434191 0.7595110 0.7749431 0.8231124 0.8585494 0.8956609 0.9042228 0.9557291 0.9983366 0.9997265 1.0408980 1.0889801 1.1403496 1.1963348 1.2571925 1.2884660 1.4019300 1.4308797 1.4865427 1.5043478 1.5135946 1.5882376 1.6004820 1.6537892 1.6770912 1.7084436 1.7673590 1.7709849 1.8802244 1.9455193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1856.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 777.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 368.325 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.42857 0.09524 0.42857 192 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576747 -3.6562426 -3.6553204 -3.6538983 -3.6469416 -3.6466288 -2.1716248 -2.1715766 -2.1713276 -2.1713072 -2.1712178 -2.1711878 -2.1707184 -2.1707105 -2.1700117 -2.1699444 -1.8230737 -0.6294003 -0.6111284 -0.6065119 -0.4192251 -0.3961373 0.0282173 0.0482126 0.1026973 0.1043180 0.1137698 0.1262677 0.1520248 0.1731632 0.1973032 0.2052267 0.2078453 0.2251681 0.3888250 0.4263484 0.4467154 0.4849730 0.6984193 0.7764780 0.8106385 0.8355314 0.8489305 0.8962064 0.9428933 0.9827217 0.9931181 1.0381490 1.0735545 1.1131526 1.1564620 1.1749214 1.2992412 1.3105634 1.3815343 1.4431025 1.4911375 1.5051050 1.5748412 1.5863878 1.6161047 1.6650941 1.7527502 1.7807168 1.7830472 1.8369036 1.9394248 1.9501027 1.9871148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 769.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 361.183 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.47619 0.14286 0.42857 193 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577868 -3.6573334 -3.6542506 -3.6538006 -3.6468335 -3.6467338 -2.1715860 -2.1715712 -2.1713579 -2.1713379 -2.1712142 -2.1711939 -2.1707182 -2.1707180 -2.1700066 -2.1699390 -1.8228738 -0.6295831 -0.6104251 -0.6083644 -0.4064621 -0.3990794 0.0252793 0.0354106 0.1116021 0.1162259 0.1225314 0.1241184 0.1555623 0.1601852 0.1999004 0.2033075 0.2083725 0.2198354 0.3824911 0.4100421 0.4363403 0.4477474 0.7051206 0.7716560 0.8050510 0.8215975 0.8598169 0.9241489 0.9461152 0.9786009 1.0127297 1.0407724 1.0883974 1.1098974 1.1492957 1.2195947 1.3034133 1.3125357 1.4425270 1.4941644 1.5051482 1.5187987 1.5362148 1.5711496 1.5922251 1.6249781 1.7487726 1.7824201 1.7952936 1.8583696 1.9304142 1.9548799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1848.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 708.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.580 123.953 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 4.1 K= 0.52381 0.19048 0.42857 194 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583032 -3.6578867 -3.6537136 -3.6533018 -3.6468268 -3.6467361 -2.1715824 -2.1715524 -2.1713707 -2.1713441 -2.1711951 -2.1711842 -2.1707210 -2.1707138 -2.1699947 -2.1699336 -1.8226995 -0.6286011 -0.6108443 -0.6100019 -0.4021143 -0.3950463 0.0219720 0.0278189 0.1172428 0.1229232 0.1286628 0.1309108 0.1527461 0.1551050 0.1997864 0.2033331 0.2120715 0.2219364 0.3686109 0.3908393 0.4137635 0.4262571 0.7120039 0.7633814 0.7726179 0.8126614 0.9002306 0.9408359 0.9602596 0.9889359 1.0104206 1.0419918 1.0954021 1.1095988 1.1797359 1.2660063 1.2984879 1.3212736 1.4505570 1.4895711 1.5122871 1.5187385 1.5517458 1.5604758 1.6069961 1.6381506 1.7448109 1.7886782 1.8069752 1.8706647 1.9153484 1.9493391 1.9761588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 920.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 365.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.347 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.23810 0.42857 195 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590680 -3.6579647 -3.6536461 -3.6525582 -3.6469000 -3.6466608 -2.1715759 -2.1715344 -2.1713849 -2.1713570 -2.1712016 -2.1711842 -2.1707179 -2.1707055 -2.1699855 -2.1699230 -1.8225649 -0.6266292 -0.6137925 -0.6098018 -0.4046668 -0.3861861 0.0141024 0.0302735 0.1162127 0.1260389 0.1299799 0.1417954 0.1530475 0.1572441 0.1951988 0.2036057 0.2205075 0.2269866 0.3517519 0.3644705 0.3940976 0.4175296 0.7122399 0.7515317 0.7696788 0.8045622 0.9187274 0.9280704 0.9563873 0.9999309 1.0481965 1.0658814 1.0992759 1.1093013 1.2187444 1.2820731 1.2974991 1.3371427 1.3917665 1.4795352 1.5033060 1.5339814 1.5659240 1.5915707 1.6597040 1.6686901 1.7500704 1.7937962 1.8084584 1.8708715 1.8755158 1.8990464 1.9611912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 970.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 357.658 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.61905 0.28571 0.42857 196 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595572 -3.6580145 -3.6536021 -3.6520847 -3.6469462 -3.6466127 -2.1715583 -2.1715017 -2.1713851 -2.1713608 -2.1711966 -2.1711835 -2.1707244 -2.1707058 -2.1699818 -2.1699191 -1.8224800 -0.6239642 -0.6169887 -0.6097332 -0.4064130 -0.3805637 0.0088351 0.0340264 0.1136746 0.1267182 0.1288764 0.1479860 0.1565977 0.1642836 0.1923538 0.2052688 0.2240247 0.2309090 0.3398488 0.3438490 0.3806548 0.4121773 0.7118995 0.7426983 0.7707178 0.8061301 0.9133895 0.9248975 0.9368850 1.0207420 1.0725013 1.0779187 1.1134339 1.1477057 1.2366238 1.2583316 1.2975885 1.3171753 1.3827486 1.4732617 1.5242467 1.5536337 1.5849670 1.5958838 1.6687537 1.7067891 1.7505875 1.7738110 1.8027360 1.8581272 1.8771751 1.9070104 1.9484207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 904.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 364.886 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.33333 0.42857 197 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597236 -3.6580315 -3.6535866 -3.6519230 -3.6469620 -3.6465943 -2.1715291 -2.1714921 -2.1713596 -2.1713541 -2.1712005 -2.1711741 -2.1707328 -2.1707228 -2.1699787 -2.1698986 -1.8224510 -0.6216973 -0.6194217 -0.6097193 -0.4070326 -0.3786414 0.0070441 0.0357392 0.1125048 0.1261715 0.1287875 0.1496918 0.1581240 0.1685046 0.1922074 0.2062043 0.2228485 0.2329502 0.3343613 0.3384927 0.3748392 0.4103397 0.7125011 0.7414346 0.7659457 0.8115309 0.9155207 0.9173075 0.9278900 1.0406231 1.0619023 1.0751544 1.1374227 1.2040877 1.2145242 1.2269017 1.2961492 1.3040643 1.3898284 1.4747990 1.5417347 1.5587033 1.6095509 1.6147389 1.6421637 1.6660197 1.7623864 1.7925310 1.8034138 1.8650295 1.8691877 1.9159331 1.9825169 1.9980989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 927.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 368.817 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.66667 0.42857 198 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575022 -3.6573981 -3.6541466 -3.6540431 -3.6471574 -3.6464225 -2.1716758 -2.1716119 -2.1713205 -2.1712743 -2.1712501 -2.1711867 -2.1707242 -2.1706789 -2.1700393 -2.1699721 -1.8234808 -0.6255168 -0.6132403 -0.6052197 -0.4443217 -0.3914461 0.0381512 0.0618309 0.0871093 0.0881815 0.1105045 0.1333334 0.1380680 0.1967876 0.2093030 0.2099879 0.2159563 0.2420441 0.3942405 0.4397802 0.4509004 0.5331612 0.7059185 0.7403236 0.7485873 0.8881221 0.8907433 0.9247764 0.9302810 0.9633229 0.9760263 1.0293451 1.0393171 1.0912505 1.1101295 1.2112759 1.2611428 1.2937867 1.3420614 1.3888608 1.4585349 1.4874895 1.5966831 1.5976503 1.6151224 1.7289373 1.7631815 1.8041757 1.8359902 1.8467026 1.8840753 1.9047466 1.9998360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 898.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 358.564 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.71429 0.42857 199 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583188 -3.6573580 -3.6541758 -3.6532264 -3.6472445 -3.6463386 -2.1716914 -2.1715992 -2.1713093 -2.1712561 -2.1712390 -2.1711877 -2.1706863 -2.1706658 -2.1700298 -2.1699647 -1.8236503 -0.6221787 -0.6143670 -0.6059919 -0.4544126 -0.3899634 0.0392955 0.0594437 0.0817205 0.0857197 0.1200495 0.1240782 0.1480201 0.1984565 0.2170523 0.2183817 0.2289909 0.2484963 0.4016612 0.4136618 0.4576864 0.5293198 0.7168547 0.7355804 0.7560789 0.8657833 0.8987531 0.9246020 0.9382435 0.9606423 0.9784587 1.0129934 1.0535843 1.0788298 1.1072487 1.2084306 1.2420137 1.2810233 1.3588051 1.4179906 1.4568799 1.4866994 1.5702230 1.6043899 1.6064688 1.7020305 1.7520735 1.7874896 1.8106845 1.8698093 1.8916895 1.9177160 1.9665575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 988.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 452.220 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.76190 0.42857 200 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589432 -3.6572943 -3.6542313 -3.6526055 -3.6473072 -3.6462792 -2.1717140 -2.1715753 -2.1713003 -2.1712529 -2.1712361 -2.1711932 -2.1706936 -2.1706581 -2.1700364 -2.1699814 -1.8237740 -0.6184196 -0.6152455 -0.6077503 -0.4616579 -0.3890405 0.0368480 0.0571725 0.0770137 0.0890145 0.1160882 0.1275337 0.1575703 0.2016311 0.2232105 0.2240604 0.2469320 0.2532064 0.3784535 0.4154755 0.4606389 0.5098426 0.7317820 0.7475587 0.7822428 0.8314214 0.8883337 0.9134668 0.9361453 0.9722738 0.9872447 1.0005248 1.0185237 1.0920489 1.1464073 1.1976526 1.2219591 1.2866366 1.3793655 1.4428258 1.4766619 1.4971108 1.5456044 1.5884486 1.6265699 1.6515245 1.7173988 1.7400643 1.7801360 1.8199911 1.9252458 1.9464570 1.9853543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1447.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 992.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 389.276 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.039 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.80952 0.42857 201 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592700 -3.6572608 -3.6542613 -3.6522801 -3.6473403 -3.6462474 -2.1717447 -2.1715902 -2.1712759 -2.1712644 -2.1712418 -2.1711818 -2.1706773 -2.1706600 -2.1700582 -2.1699733 -1.8238393 -0.6160231 -0.6145315 -0.6102409 -0.4654429 -0.3886057 0.0345486 0.0558671 0.0745523 0.0935628 0.1102605 0.1311737 0.1623674 0.2046324 0.2266163 0.2284659 0.2525698 0.2680923 0.3477881 0.4341993 0.4559004 0.4913217 0.7491044 0.7645690 0.7941794 0.8182162 0.8677446 0.9076535 0.9335804 0.9474244 0.9820941 1.0090579 1.0339408 1.0943410 1.1441743 1.1849270 1.2543758 1.2785334 1.4064658 1.4544203 1.4827757 1.5164096 1.5292368 1.5816446 1.6059361 1.6491038 1.6814072 1.7170781 1.7584468 1.7747520 1.9293080 1.9596607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 980.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 384.314 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.09524 0.47619 202 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572279 -3.6567472 -3.6548232 -3.6543455 -3.6468377 -3.6467321 -2.1716144 -2.1715990 -2.1713456 -2.1713208 -2.1712196 -2.1711960 -2.1707412 -2.1707300 -2.1700193 -2.1699525 -1.8230105 -0.6303398 -0.6107774 -0.6063999 -0.4099861 -0.4019403 0.0293008 0.0398089 0.1082085 0.1105783 0.1175887 0.1183887 0.1595379 0.1661357 0.1957015 0.1987631 0.2087628 0.2205731 0.3947953 0.4166700 0.4596077 0.4751865 0.6924442 0.7790811 0.8162881 0.8290283 0.8448491 0.8894081 0.9441450 0.9994539 1.0030374 1.0490904 1.0645776 1.1089983 1.1368261 1.1842438 1.2950027 1.3076179 1.4366458 1.4852188 1.4926729 1.5158444 1.5247500 1.5825315 1.6038001 1.6207293 1.7403455 1.7663755 1.8041777 1.8277042 1.9309874 1.9964095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 915.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 373.123 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.14286 0.47619 203 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577868 -3.6573328 -3.6542507 -3.6538006 -3.6468332 -3.6467343 -2.1715861 -2.1715696 -2.1713665 -2.1713369 -2.1712111 -2.1711949 -2.1707187 -2.1707155 -2.1700116 -2.1699434 -1.8228738 -0.6295741 -0.6104386 -0.6083638 -0.4066390 -0.3988911 0.0262633 0.0342546 0.1119943 0.1165141 0.1223664 0.1236271 0.1556161 0.1600769 0.1999073 0.2031211 0.2079522 0.2208531 0.3848832 0.4074460 0.4353177 0.4487403 0.7021687 0.7733252 0.8049748 0.8215586 0.8595048 0.9232271 0.9472389 0.9884154 1.0138523 1.0342125 1.0852322 1.1114445 1.1470059 1.2264039 1.2961042 1.3131335 1.4474107 1.4925311 1.5021019 1.5160529 1.5356027 1.5647152 1.6018041 1.6234703 1.7446213 1.7840808 1.8034462 1.8515402 1.9357049 1.9639329 1.9862603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2199.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 970.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 363.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.19048 0.47619 204 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586623 -3.6574207 -3.6541705 -3.6529440 -3.6469170 -3.6466466 -2.1715962 -2.1715377 -2.1713555 -2.1713333 -2.1712004 -2.1711826 -2.1707174 -2.1707128 -2.1699885 -2.1699282 -1.8227618 -0.6276952 -0.6110044 -0.6103224 -0.4106438 -0.3899371 0.0195655 0.0371241 0.1103264 0.1188933 0.1236172 0.1361990 0.1504343 0.1607500 0.2004684 0.2025569 0.2172708 0.2258331 0.3697652 0.3863574 0.4123070 0.4354108 0.7084393 0.7708480 0.7784889 0.8130531 0.8971534 0.9338951 0.9531394 1.0010199 1.0106261 1.0411414 1.0820177 1.1171850 1.1879992 1.2552053 1.2910938 1.3242921 1.3968632 1.4622264 1.4951498 1.5236989 1.5663361 1.5923603 1.6323914 1.6673318 1.7563004 1.7919345 1.8068178 1.8622096 1.8972423 1.9195237 1.9627611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1856.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 983.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 126.973 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.941 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 3.9 K= 0.61905 0.23810 0.47619 205 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592957 -3.6574848 -3.6541129 -3.6523282 -3.6469780 -3.6465851 -2.1715892 -2.1715271 -2.1713738 -2.1713483 -2.1712094 -2.1711894 -2.1707260 -2.1707081 -2.1699980 -2.1699244 -1.8226828 -0.6249682 -0.6141388 -0.6103369 -0.4137533 -0.3835276 0.0140677 0.0426216 0.1066702 0.1201289 0.1230877 0.1454962 0.1493346 0.1658318 0.1988310 0.2050382 0.2241871 0.2309613 0.3546763 0.3599352 0.4016913 0.4267089 0.7102073 0.7607480 0.7772467 0.8068468 0.9150745 0.9232425 0.9451083 1.0153604 1.0510569 1.0533530 1.1001972 1.1044600 1.2218547 1.2576102 1.2766130 1.3034863 1.3887960 1.4554144 1.5104851 1.5379154 1.5713307 1.6023244 1.6645957 1.7173265 1.7398110 1.7742217 1.8139082 1.8591481 1.8808115 1.8959570 1.9460003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 770.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 311.149 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.28571 0.47619 206 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596263 -3.6575182 -3.6540823 -3.6520064 -3.6470094 -3.6465526 -2.1715811 -2.1715109 -2.1713569 -2.1713439 -2.1712008 -2.1711741 -2.1707246 -2.1707041 -2.1699853 -2.1699362 -1.8226419 -0.6218864 -0.6173872 -0.6103750 -0.4154432 -0.3802066 0.0111591 0.0468410 0.1039217 0.1187623 0.1239884 0.1478268 0.1509704 0.1722330 0.2006804 0.2070001 0.2231912 0.2346327 0.3408179 0.3507334 0.3938854 0.4229511 0.7123314 0.7545905 0.7713544 0.8131433 0.9089349 0.9147474 0.9481675 1.0363158 1.0571686 1.0654387 1.0994253 1.1527284 1.2093363 1.2219322 1.2783556 1.2875282 1.3945987 1.4764325 1.5375516 1.5623280 1.5842821 1.6019444 1.6380966 1.6783386 1.7349146 1.7904970 1.8128314 1.8625504 1.9010942 1.9122055 1.9542296 1.9975705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 720.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 264.023 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.469 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.61905 0.47619 207 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570619 -3.6569414 -3.6546093 -3.6544904 -3.6470565 -3.6465195 -2.1716570 -2.1716050 -2.1713175 -2.1712894 -2.1712354 -2.1711774 -2.1707436 -2.1707096 -2.1700404 -2.1699690 -1.8233125 -0.6281376 -0.6122407 -0.6049739 -0.4330511 -0.3940269 0.0351890 0.0575220 0.0921426 0.0956935 0.1074722 0.1293070 0.1433914 0.1938474 0.1985182 0.2013940 0.2103521 0.2354135 0.3954500 0.4388021 0.4572509 0.5268179 0.6894478 0.7528534 0.7557620 0.8743646 0.8812549 0.9188890 0.9263462 0.9894341 0.9925990 1.0128279 1.0466137 1.1123782 1.1293363 1.1962292 1.2669612 1.3142932 1.3325803 1.3808018 1.4587473 1.4911134 1.5864170 1.6195396 1.6427212 1.7475857 1.7552195 1.7557499 1.7935596 1.8206395 1.9096206 1.9571654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 742.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 376.344 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.66667 0.47619 208 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579647 -3.6569011 -3.6546418 -3.6535879 -3.6471529 -3.6464264 -2.1716722 -2.1716026 -2.1713149 -2.1712776 -2.1712394 -2.1711881 -2.1707034 -2.1706848 -2.1700322 -2.1699650 -1.8234504 -0.6253463 -0.6132078 -0.6056826 -0.4432134 -0.3911549 0.0371007 0.0612660 0.0887188 0.0901328 0.1082887 0.1334657 0.1393939 0.1936701 0.2092798 0.2100298 0.2182103 0.2435017 0.3964023 0.4311458 0.4469324 0.5248802 0.6983289 0.7496163 0.7597949 0.8679949 0.8951242 0.9097972 0.9467904 0.9708039 0.9836224 1.0094617 1.0763771 1.1056160 1.1126865 1.2067520 1.2440305 1.2811772 1.3427255 1.3907886 1.4556031 1.4893487 1.5924029 1.5982210 1.6352309 1.7323347 1.7423724 1.8245179 1.8302482 1.8559301 1.8841564 1.8983821 1.9884354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 915.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 376.232 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.71429 0.47619 209 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587179 -3.6568251 -3.6547107 -3.6528375 -3.6472284 -3.6463526 -2.1716896 -2.1715742 -2.1713016 -2.1712702 -2.1712403 -2.1711823 -2.1706987 -2.1706721 -2.1700302 -2.1699586 -1.8235609 -0.6217991 -0.6141034 -0.6073735 -0.4511861 -0.3891730 0.0362460 0.0612925 0.0844921 0.0913909 0.1125782 0.1247800 0.1502463 0.1953748 0.2155942 0.2165439 0.2335325 0.2498272 0.3948459 0.4025025 0.4508714 0.5072070 0.7120202 0.7603695 0.7848813 0.8388806 0.8882647 0.9206703 0.9384407 0.9796921 0.9864835 1.0008402 1.0530003 1.1059108 1.1442540 1.1932446 1.2343423 1.2599983 1.3664732 1.4346220 1.4623097 1.4969133 1.5561140 1.6082913 1.6307243 1.6902597 1.7291754 1.7519127 1.8279654 1.8490829 1.9205458 1.9367432 1.9896765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 984.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 193.796 Mflops Seclr4(Backtransform (CPU)) : 0.530 15.762 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 3.3 K= 1.14286 0.76190 0.47619 210 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592014 -3.6567760 -3.6547551 -3.6523608 -3.6472770 -3.6463064 -2.1717015 -2.1715623 -2.1713056 -2.1712854 -2.1712344 -2.1711928 -2.1707003 -2.1706881 -2.1700497 -2.1699607 -1.8236324 -0.6179858 -0.6147146 -0.6099209 -0.4562682 -0.3880361 0.0343173 0.0601713 0.0814064 0.0959124 0.1164472 0.1177765 0.1573925 0.1991303 0.2213980 0.2215944 0.2474947 0.2548778 0.3593795 0.4154460 0.4480302 0.4870945 0.7310551 0.7754068 0.8055774 0.8188003 0.8792229 0.9137124 0.9394961 0.9677515 0.9852485 1.0169652 1.0276533 1.1080892 1.1552279 1.1727342 1.2395560 1.2746493 1.4003612 1.4535763 1.4983200 1.5084586 1.5296375 1.5978510 1.6273292 1.6489713 1.6757477 1.7444086 1.7727266 1.8019621 1.9504386 1.9707575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1640.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 984.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 382.747 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.845 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.80952 0.47619 211 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593670 -3.6567594 -3.6547702 -3.6521962 -3.6472932 -3.6462907 -2.1717302 -2.1715630 -2.1712910 -2.1712770 -2.1712331 -2.1711791 -2.1706901 -2.1706716 -2.1700426 -2.1699683 -1.8236572 -0.6156046 -0.6146118 -0.6121718 -0.4580135 -0.3876693 0.0334283 0.0596212 0.0803438 0.0987613 0.1143179 0.1180110 0.1595171 0.2009364 0.2231922 0.2248012 0.2514553 0.2607529 0.3422488 0.4331956 0.4338384 0.4793396 0.7465610 0.7729035 0.7983844 0.8337539 0.8722582 0.9126727 0.9461335 0.9542605 0.9676644 1.0244803 1.0387681 1.1028320 1.1491919 1.1653435 1.2504787 1.2819857 1.4320064 1.4656676 1.4875678 1.5184588 1.5346864 1.5639592 1.6241829 1.6426557 1.6740006 1.7222330 1.7683620 1.7699625 1.9476941 1.9790916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 907.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 369.920 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.14286 0.52381 212 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581941 -3.6568429 -3.6547332 -3.6533940 -3.6469316 -3.6466365 -2.1715981 -2.1715589 -2.1713500 -2.1713271 -2.1712171 -2.1711889 -2.1707193 -2.1707097 -2.1700047 -2.1699378 -1.8229366 -0.6286472 -0.6107807 -0.6084972 -0.4155833 -0.3933644 0.0244148 0.0431904 0.1057447 0.1111895 0.1177397 0.1309916 0.1506562 0.1663155 0.1998556 0.2049214 0.2120560 0.2254015 0.3827578 0.4096102 0.4274312 0.4590133 0.7035407 0.7752388 0.8099716 0.8248363 0.8542738 0.9229029 0.9447862 0.9807352 1.0088413 1.0400899 1.0790014 1.1177458 1.1615888 1.2138538 1.2916408 1.3150557 1.3945041 1.4501393 1.4912575 1.5179321 1.5719104 1.5883133 1.6123131 1.6662344 1.7557589 1.7883039 1.8032806 1.8517191 1.9217528 1.9420217 1.9745471 1.9780195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1612.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 967.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 373.123 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.61905 0.19048 0.52381 213 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589565 -3.6569184 -3.6546622 -3.6526477 -3.6470056 -3.6465624 -2.1716095 -2.1715320 -2.1713711 -2.1713386 -2.1712297 -2.1711919 -2.1707132 -2.1707011 -2.1700092 -2.1699306 -1.8228808 -0.6259686 -0.6113150 -0.6109061 -0.4203178 -0.3866755 0.0195102 0.0500699 0.1008779 0.1136522 0.1157792 0.1426266 0.1451904 0.1691389 0.2032551 0.2046374 0.2227027 0.2312481 0.3716769 0.3775026 0.4201303 0.4440163 0.7101338 0.7747526 0.7907412 0.8150985 0.8904028 0.9249751 0.9384276 1.0067798 1.0152176 1.0461084 1.0775703 1.1166600 1.1997990 1.2368471 1.2579198 1.2972813 1.4008306 1.4290772 1.4969860 1.5256260 1.5732320 1.6028964 1.6444816 1.7237198 1.7471251 1.7846073 1.8133205 1.8587010 1.8750137 1.9101079 1.9484938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 928.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 374.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.941 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.23810 0.52381 214 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594423 -3.6569664 -3.6546166 -3.6521737 -3.6470521 -3.6465146 -2.1716041 -2.1715290 -2.1713471 -2.1713353 -2.1712009 -2.1711849 -2.1707257 -2.1707026 -2.1699900 -2.1699426 -1.8228463 -0.6226839 -0.6145857 -0.6110607 -0.4234576 -0.3824751 0.0161317 0.0571178 0.0961904 0.1117512 0.1178063 0.1419351 0.1494727 0.1752273 0.2062725 0.2080587 0.2255772 0.2360419 0.3493549 0.3670524 0.4130728 0.4357815 0.7145217 0.7699926 0.7809878 0.8150237 0.8999257 0.9141041 0.9471358 1.0205275 1.0498631 1.0547259 1.0931123 1.1016747 1.1998335 1.2229035 1.2549698 1.2734267 1.4076103 1.4594013 1.5160884 1.5449866 1.5812749 1.6016914 1.6560083 1.6944404 1.7047938 1.7942109 1.8211968 1.8501182 1.8888653 1.9196071 1.9465163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 853.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 369.792 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.107 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.71429 0.28571 0.52381 215 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596093 -3.6569834 -3.6546009 -3.6520098 -3.6470685 -3.6464975 -2.1716079 -2.1715236 -2.1713394 -2.1713250 -2.1712047 -2.1711618 -2.1707257 -2.1706892 -2.1700017 -2.1699430 -1.8228346 -0.6201484 -0.6171027 -0.6111222 -0.4245557 -0.3810464 0.0149406 0.0603216 0.0940677 0.1104620 0.1191474 0.1407837 0.1513062 0.1784861 0.2093589 0.2117506 0.2218417 0.2380981 0.3396722 0.3654609 0.4086638 0.4338331 0.7172718 0.7672325 0.7741733 0.8208414 0.9000290 0.9013762 0.9638726 1.0314982 1.0415877 1.0686850 1.0836796 1.1366547 1.1813380 1.1888342 1.2642312 1.2726728 1.4085080 1.4886816 1.5380631 1.5614017 1.5758656 1.5981453 1.6312744 1.6529189 1.7232223 1.7747212 1.8255839 1.8607884 1.8784752 1.9465013 1.9621731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 720.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 262.487 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.469 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.9, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.57143 0.52381 216 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565910 -3.6564590 -3.6550973 -3.6549660 -3.6469495 -3.6466232 -2.1716409 -2.1716142 -2.1713174 -2.1713091 -2.1712341 -2.1711678 -2.1707462 -2.1707238 -2.1700210 -2.1699592 -1.8231911 -0.6300027 -0.6114978 -0.6047962 -0.4225017 -0.3981453 0.0334562 0.0488793 0.0981444 0.1026179 0.1108790 0.1206824 0.1539162 0.1871639 0.1907012 0.1944931 0.2084918 0.2282794 0.4012046 0.4265725 0.4730541 0.5188941 0.6791369 0.7600401 0.7662556 0.8625105 0.8667158 0.9158228 0.9262866 0.9982342 1.0039481 1.0167724 1.0621739 1.1185301 1.1325897 1.1603788 1.2893494 1.3072334 1.3524414 1.4271862 1.4607199 1.4984875 1.5609758 1.6285172 1.6594459 1.6715902 1.7495606 1.7574743 1.7597103 1.8109158 1.9368716 1.9829739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1889.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 829.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 415.986 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.142 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.61905 0.52381 217 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575610 -3.6564181 -3.6551324 -3.6539978 -3.6470527 -3.6465225 -2.1716633 -2.1715980 -2.1713141 -2.1712972 -2.1712345 -2.1711835 -2.1707288 -2.1707081 -2.1700225 -2.1699613 -1.8232823 -0.6279597 -0.6121962 -0.6054231 -0.4321726 -0.3935028 0.0344439 0.0560001 0.0940117 0.0969309 0.1068430 0.1306116 0.1433254 0.1878052 0.2016913 0.2035560 0.2103848 0.2365866 0.3975536 0.4339997 0.4491610 0.5187847 0.6835925 0.7608568 0.7671499 0.8581456 0.8911438 0.8978527 0.9395136 0.9917747 0.9979863 1.0160549 1.0672480 1.1197524 1.1314945 1.1897488 1.2619429 1.2938020 1.3465830 1.3782508 1.4573425 1.4911574 1.5844601 1.6205425 1.6551164 1.7264413 1.7577214 1.7674891 1.8110912 1.8324138 1.9026973 1.9460109 1.9911382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 802.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 340.559 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.932 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.66667 0.52381 218 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584283 -3.6563328 -3.6552129 -3.6531357 -3.6471389 -3.6464376 -2.1716696 -2.1715856 -2.1713273 -2.1712850 -2.1712231 -2.1711772 -2.1707094 -2.1706835 -2.1700192 -2.1699484 -1.8233617 -0.6249154 -0.6129618 -0.6070203 -0.4403401 -0.3900124 0.0336120 0.0622571 0.0916504 0.0947783 0.1040812 0.1339903 0.1421306 0.1880850 0.2091765 0.2096537 0.2227388 0.2445107 0.3963935 0.4107622 0.4406594 0.5031558 0.6934343 0.7713746 0.7905893 0.8396580 0.8790898 0.9124831 0.9519009 0.9833415 0.9895196 1.0051478 1.0940639 1.1060920 1.1496589 1.2046853 1.2212509 1.2726210 1.3546658 1.4068323 1.4553775 1.4982480 1.5810447 1.5990853 1.6521934 1.7157600 1.7402391 1.7894611 1.8492264 1.8693255 1.8870451 1.9105746 1.9748969 1.9912007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 720.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 267.147 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 1.14286 0.71429 0.52381 219 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590555 -3.6562704 -3.6552716 -3.6525164 -3.6472009 -3.6463765 -2.1716778 -2.1715569 -2.1713053 -2.1712825 -2.1712303 -2.1711869 -2.1707094 -2.1706922 -2.1700246 -2.1699367 -1.8234206 -0.6212398 -0.6136143 -0.6095038 -0.4462419 -0.3877419 0.0316658 0.0656709 0.0886613 0.0985298 0.1032268 0.1262694 0.1514404 0.1914790 0.2147102 0.2155004 0.2353346 0.2507311 0.3727653 0.4009058 0.4399183 0.4830509 0.7090836 0.7859892 0.8095710 0.8237611 0.8761033 0.9218990 0.9369871 0.9710754 1.0069078 1.0238697 1.0462533 1.1183391 1.1558100 1.1857833 1.2330065 1.2675073 1.3856803 1.4424578 1.4814795 1.5083073 1.5440703 1.6058937 1.6536445 1.6722476 1.6863435 1.7538317 1.8125949 1.8457636 1.9401308 1.9520292 1.9939239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1889.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 723.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 266.720 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.649 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 1.19048 0.76190 0.52381 220 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593840 -3.6562382 -3.6553026 -3.6521922 -3.6472349 -3.6463445 -2.1716933 -2.1715424 -2.1713041 -2.1712884 -2.1712358 -2.1711789 -2.1707009 -2.1706752 -2.1700365 -2.1699456 -1.8234520 -0.6175872 -0.6139768 -0.6124953 -0.4493347 -0.3866384 0.0302049 0.0665359 0.0874134 0.1024315 0.1037890 0.1208980 0.1556945 0.1951312 0.2188699 0.2213178 0.2423810 0.2548914 0.3459445 0.4117235 0.4302527 0.4711949 0.7277742 0.7776424 0.8029483 0.8445234 0.8839226 0.9163672 0.9329078 0.9707223 0.9920128 1.0354008 1.0423945 1.1175197 1.1367030 1.1680286 1.2454411 1.2882184 1.4357116 1.4577193 1.5098566 1.5178557 1.5293252 1.5754654 1.6304321 1.6350409 1.6705177 1.7499598 1.7729315 1.8083287 1.9394099 1.9819976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 762.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 313.009 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.3, HORB = 0.0, DIAG = 1.9 K= 0.61905 0.14286 0.57143 221 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585470 -3.6563279 -3.6552378 -3.6530386 -3.6470272 -3.6465435 -2.1716290 -2.1715492 -2.1713351 -2.1713096 -2.1712172 -2.1711881 -2.1707132 -2.1706960 -2.1700095 -2.1699380 -1.8230565 -0.6268694 -0.6114166 -0.6087529 -0.4257542 -0.3896084 0.0247379 0.0557988 0.0969566 0.1061250 0.1103025 0.1389143 0.1436199 0.1743086 0.2034625 0.2065538 0.2189343 0.2314742 0.3817281 0.4014461 0.4333840 0.4673004 0.7104936 0.7758780 0.8186583 0.8289267 0.8492380 0.9165541 0.9399177 0.9756485 0.9974534 1.0351714 1.0926688 1.1194465 1.1730095 1.2054575 1.2551623 1.2969315 1.4045260 1.4090650 1.4892700 1.5205686 1.5666100 1.5965674 1.6353197 1.7195293 1.7584695 1.7976421 1.8014662 1.8607225 1.8837700 1.9212910 1.9471331 1.9860544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 752.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 451.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.66667 0.19048 0.57143 222 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591773 -3.6563894 -3.6551777 -3.6524209 -3.6470888 -3.6464827 -2.1716227 -2.1715441 -2.1713523 -2.1713116 -2.1712236 -2.1711912 -2.1707116 -2.1706831 -2.1700118 -2.1699426 -1.8230459 -0.6235619 -0.6118117 -0.6116199 -0.4306329 -0.3850046 0.0215534 0.0648073 0.0909765 0.1058698 0.1100794 0.1374679 0.1486198 0.1786260 0.2085013 0.2091386 0.2276028 0.2369659 0.3654289 0.3794336 0.4313552 0.4511224 0.7188596 0.7785787 0.7992150 0.8217049 0.8800482 0.9192165 0.9240254 0.9961004 1.0236591 1.0499084 1.0794387 1.1129593 1.1907762 1.2111197 1.2313529 1.2671874 1.4210264 1.4300750 1.5031602 1.5268157 1.5787484 1.6045475 1.6480656 1.7062386 1.7184097 1.7803381 1.8214224 1.8623114 1.8825836 1.9207419 1.9445276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2228.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 777.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 356.539 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.164 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.71429 0.23810 0.57143 223 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595068 -3.6564210 -3.6551474 -3.6520974 -3.6471199 -3.6464501 -2.1716345 -2.1715269 -2.1713239 -2.1713065 -2.1712034 -2.1711652 -2.1707128 -2.1706810 -2.1699940 -2.1699391 -1.8230408 -0.6200818 -0.6149710 -0.6119000 -0.4332376 -0.3826361 0.0196826 0.0725729 0.0857621 0.1027397 0.1134217 0.1336617 0.1528128 0.1833643 0.2117995 0.2169362 0.2263691 0.2405718 0.3434121 0.3811201 0.4234317 0.4452975 0.7255768 0.7789277 0.7828277 0.8265301 0.8875967 0.8971935 0.9552133 1.0061871 1.0364457 1.0550838 1.0916463 1.1066752 1.1631963 1.1835416 1.2472853 1.2632264 1.4239400 1.4794971 1.5166687 1.5568842 1.5728307 1.5957630 1.6359350 1.6702935 1.6880493 1.7780162 1.8166196 1.8442634 1.8616815 1.9648973 1.9828374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 720.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 320.198 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.292 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 1.00000 0.52381 0.57143 224 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560996 -3.6559616 -3.6555974 -3.6554598 -3.6468403 -3.6467311 -2.1716327 -2.1716191 -2.1713458 -2.1712981 -2.1712269 -2.1711716 -2.1707396 -2.1707346 -2.1700195 -2.1699590 -1.8231276 -0.6309804 -0.6110902 -0.6047032 -0.4132299 -0.4040193 0.0327748 0.0433235 0.1050220 0.1066867 0.1124672 0.1141855 0.1647813 0.1759109 0.1886940 0.1899843 0.2096838 0.2222871 0.4047428 0.4198142 0.4859783 0.5097369 0.6764711 0.7641408 0.7750234 0.8555023 0.8577588 0.9116829 0.9291856 0.9875768 1.0076716 1.0292528 1.0766104 1.1128219 1.1356402 1.1393847 1.2811078 1.3043897 1.4278401 1.4631765 1.4681377 1.5038242 1.5274738 1.5932429 1.6362341 1.6577121 1.7200848 1.7532252 1.7691145 1.8131568 1.9654238 1.9700402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 797.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 365.867 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.57143 0.57143 225 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571167 -3.6559210 -3.6556372 -3.6544457 -3.6469474 -3.6466250 -2.1716516 -2.1716140 -2.1713263 -2.1713091 -2.1712317 -2.1711863 -2.1707393 -2.1707264 -2.1700203 -2.1699576 -1.8231611 -0.6298252 -0.6114421 -0.6052363 -0.4218064 -0.3974492 0.0331052 0.0469269 0.0998778 0.1034326 0.1112425 0.1220065 0.1533636 0.1805207 0.1952737 0.1972329 0.2076176 0.2291667 0.4021608 0.4231279 0.4644173 0.5106280 0.6758919 0.7673121 0.7777515 0.8481014 0.8806119 0.8919714 0.9348924 1.0046265 1.0078016 1.0272116 1.0667623 1.1130661 1.1412067 1.1623683 1.2805122 1.3062809 1.3583858 1.4262478 1.4608984 1.4964657 1.5614032 1.6309892 1.6525566 1.6732687 1.7385469 1.7682212 1.7779065 1.8262560 1.9302716 1.9641803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 720.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 349.983 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.8, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.61905 0.57143 226 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580775 -3.6558282 -3.6557276 -3.6534924 -3.6470433 -3.6465303 -2.1716454 -2.1715765 -2.1713385 -2.1713063 -2.1712269 -2.1711846 -2.1707265 -2.1707036 -2.1700178 -2.1699471 -1.8231943 -0.6274951 -0.6119672 -0.6067235 -0.4296193 -0.3920454 0.0314130 0.0544286 0.0980984 0.0991683 0.1070407 0.1336716 0.1432974 0.1803730 0.2024797 0.2060884 0.2135769 0.2373475 0.3960258 0.4220341 0.4341412 0.4970153 0.6809979 0.7792477 0.7983623 0.8354341 0.8695494 0.9038228 0.9480735 0.9926586 1.0097084 1.0141524 1.0872219 1.1089748 1.1561655 1.1966837 1.2555063 1.2852394 1.3715637 1.3804966 1.4575373 1.4970561 1.5864433 1.6101491 1.6538933 1.7124932 1.7681120 1.7713020 1.8151471 1.8608625 1.9076185 1.9289988 1.9635592 1.9705295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1889.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 723.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 254.733 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.085 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 1.14286 0.66667 0.57143 227 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588364 -3.6558001 -3.6557545 -3.6527438 -3.6471178 -3.6464564 -2.1716634 -2.1715735 -2.1713433 -2.1713056 -2.1712224 -2.1711813 -2.1707097 -2.1706900 -2.1700051 -2.1699437 -1.8232228 -0.6242678 -0.6125219 -0.6090945 -0.4358206 -0.3881699 0.0287230 0.0636771 0.0929405 0.1019325 0.1021412 0.1352273 0.1446344 0.1826063 0.2086559 0.2092904 0.2261781 0.2451254 0.3857758 0.3933163 0.4306267 0.4780567 0.6918206 0.7916867 0.8105457 0.8312034 0.8656467 0.9146445 0.9494485 0.9847245 1.0035538 1.0297405 1.0742365 1.1049282 1.1838913 1.2068558 1.2267453 1.2769211 1.3737662 1.4208535 1.4625235 1.5094416 1.5702514 1.5955041 1.6572171 1.7070772 1.7309404 1.7674065 1.8295317 1.8833728 1.9022068 1.9228061 1.9576680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1392.731 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 815.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 345.484 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.19048 0.71429 0.57143 228 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593197 -3.6558467 -3.6557069 -3.6522680 -3.6471658 -3.6464077 -2.1716508 -2.1715243 -2.1713127 -2.1713006 -2.1712276 -2.1711715 -2.1707132 -2.1706816 -2.1700148 -2.1699177 -1.8232419 -0.6205792 -0.6129546 -0.6121311 -0.4398003 -0.3858807 0.0264565 0.0717498 0.0896689 0.0972846 0.1061479 0.1291379 0.1512214 0.1874528 0.2138835 0.2151766 0.2324577 0.2510373 0.3543430 0.3945600 0.4240653 0.4641908 0.7077623 0.7846338 0.8001267 0.8500425 0.8868407 0.9194192 0.9289959 0.9818552 1.0276145 1.0303545 1.0590552 1.1014582 1.1513955 1.1952572 1.2486152 1.2876984 1.4181475 1.4440761 1.5005824 1.5211678 1.5405671 1.5923327 1.6423733 1.6574544 1.6699484 1.7782765 1.7878478 1.8577997 1.9211864 1.9744922 1.9776228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 755.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 374.731 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.649 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.23810 0.76190 0.57143 229 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594878 -3.6558629 -3.6556922 -3.6521039 -3.6471820 -3.6463924 -2.1716532 -2.1715283 -2.1713368 -2.1713035 -2.1712350 -2.1711771 -2.1707068 -2.1706721 -2.1700143 -2.1699088 -1.8232488 -0.6178893 -0.6146189 -0.6130778 -0.4411715 -0.3851293 0.0255864 0.0751806 0.0889826 0.0946000 0.1084411 0.1264615 0.1530537 0.1899090 0.2155879 0.2217478 0.2315041 0.2534675 0.3413502 0.3985323 0.4170115 0.4600889 0.7187081 0.7696799 0.8023856 0.8577778 0.9003057 0.9147255 0.9296724 0.9917289 0.9957730 1.0413329 1.0736720 1.1005492 1.1344982 1.1786423 1.2576592 1.2987620 1.4477569 1.4737387 1.5092661 1.5214791 1.5454086 1.5605167 1.6159393 1.6272534 1.6829679 1.7427338 1.8057196 1.8345726 1.9178868 1.9717171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 708.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 368.638 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.521 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.14286 0.61905 230 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588361 -3.6558004 -3.6557540 -3.6527438 -3.6471185 -3.6464567 -2.1716580 -2.1715733 -2.1713302 -2.1712971 -2.1712331 -2.1711918 -2.1707077 -2.1706828 -2.1700342 -2.1699642 -1.8232230 -0.6243746 -0.6122793 -0.6091056 -0.4366133 -0.3873964 0.0270018 0.0678596 0.0891557 0.1018870 0.1027862 0.1350977 0.1466274 0.1831452 0.2091021 0.2102108 0.2266907 0.2374002 0.3856969 0.3878881 0.4451164 0.4730967 0.7238101 0.7743153 0.8261432 0.8287168 0.8514534 0.9103638 0.9274230 0.9690100 0.9969311 1.0260373 1.0970274 1.1171620 1.1618198 1.2062921 1.2252381 1.2703362 1.3984493 1.4400122 1.4858114 1.5242752 1.5584770 1.6037756 1.6347966 1.7164512 1.7397017 1.7735917 1.8340176 1.8735047 1.8772619 1.9040951 1.9607997 1.9904690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 649.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 312.446 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.917 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.1, HORB = 0.0, DIAG = 2.1 K= 0.71429 0.19048 0.61905 231 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593206 -3.6558470 -3.6557068 -3.6522690 -3.6471660 -3.6464096 -2.1716557 -2.1715422 -2.1713296 -2.1712960 -2.1712306 -2.1711938 -2.1707163 -2.1707032 -2.1700291 -2.1699672 -1.8232422 -0.6206908 -0.6126728 -0.6121398 -0.4410404 -0.3845355 0.0249188 0.0739065 0.0871454 0.0975418 0.1063467 0.1288631 0.1538413 0.1876463 0.2138689 0.2160768 0.2336630 0.2419785 0.3547293 0.3922083 0.4404338 0.4582361 0.7345583 0.7812223 0.8018030 0.8316325 0.8715671 0.9023259 0.9239801 0.9823000 1.0280067 1.0445069 1.0564190 1.1266966 1.1607498 1.1784872 1.2380336 1.2514822 1.4399461 1.4423260 1.5149201 1.5350660 1.5705816 1.6029739 1.6457789 1.6588435 1.6948483 1.7639030 1.8041644 1.8456824 1.8760078 1.9626606 1.9904275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 677.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 260.970 Mflops Seclr4(Backtransform (CPU)) : 0.060 137.646 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.76190 0.23810 0.61905 232 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594866 -3.6558628 -3.6556908 -3.6521042 -3.6471821 -3.6463922 -2.1716518 -2.1715471 -2.1713023 -2.1712909 -2.1712484 -2.1711638 -2.1707267 -2.1706657 -2.1700284 -2.1699601 -1.8232490 -0.6180257 -0.6146117 -0.6127711 -0.4425750 -0.3835658 0.0240917 0.0756141 0.0885101 0.0941014 0.1088091 0.1260793 0.1558566 0.1898902 0.2155843 0.2217222 0.2336759 0.2442526 0.3411143 0.3984138 0.4314977 0.4560909 0.7407958 0.7848442 0.7883176 0.8350177 0.8768721 0.8886677 0.9476478 0.9889253 1.0075272 1.0534307 1.0710563 1.1323786 1.1420736 1.1567864 1.2432873 1.2576118 1.4381970 1.4844476 1.5174683 1.5572351 1.5691941 1.5719104 1.6287478 1.6725664 1.6739684 1.7632203 1.7829987 1.8237953 1.8670367 1.9845996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 726.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 361.410 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.47619 0.61905 233 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560994 -3.6559614 -3.6555979 -3.6554601 -3.6468418 -3.6467304 -2.1716347 -2.1716200 -2.1713551 -2.1713004 -2.1712308 -2.1711770 -2.1707401 -2.1707353 -2.1700374 -2.1699652 -1.8231276 -0.6310023 -0.6110573 -0.6047033 -0.4124960 -0.4048139 0.0312598 0.0457659 0.1048063 0.1056286 0.1126996 0.1145838 0.1648088 0.1758805 0.1889628 0.1898915 0.2112268 0.2200951 0.3966222 0.4276257 0.4888417 0.5061259 0.6815908 0.7646984 0.7787453 0.8528890 0.8611177 0.9077548 0.9340832 0.9820661 0.9963384 1.0186649 1.0734823 1.1197935 1.1259560 1.1501950 1.2972035 1.3087541 1.4237487 1.4654133 1.4749383 1.5115596 1.5306589 1.5937556 1.6222506 1.6417590 1.7134925 1.7503196 1.7770508 1.8139732 1.9681669 1.9872674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1626.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 758.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 370.224 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.655 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.52381 0.61905 234 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566402 -3.6561430 -3.6554186 -3.6549230 -3.6468395 -3.6467318 -2.1716277 -2.1716112 -2.1713466 -2.1713039 -2.1712317 -2.1711875 -2.1707453 -2.1707337 -2.1700226 -2.1699605 -1.8230977 -0.6308084 -0.6110225 -0.6051380 -0.4126240 -0.4032552 0.0323143 0.0417600 0.1062244 0.1075459 0.1138174 0.1150753 0.1631817 0.1722944 0.1916910 0.1923984 0.2088316 0.2227719 0.4011990 0.4207709 0.4776886 0.5006371 0.6760501 0.7708690 0.7874644 0.8424761 0.8728618 0.8874302 0.9337675 0.9993383 1.0112639 1.0279403 1.0751184 1.1142732 1.1308085 1.1541011 1.2843294 1.3032197 1.4317971 1.4623932 1.4700362 1.5063714 1.5245472 1.5918235 1.6340861 1.6496790 1.7203280 1.7557813 1.7855573 1.8283888 1.9415672 1.9674058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 729.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 269.640 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.059 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 1.09524 0.57143 0.61905 235 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576747 -3.6562425 -3.6553209 -3.6538980 -3.6469413 -3.6466295 -2.1716255 -2.1715743 -2.1713310 -2.1713070 -2.1712214 -2.1711866 -2.1707180 -2.1707129 -2.1700108 -2.1699393 -1.8230736 -0.6293416 -0.6112248 -0.6065099 -0.4195136 -0.3957397 0.0308411 0.0438308 0.1046425 0.1047993 0.1132970 0.1253020 0.1520457 0.1728309 0.1973167 0.2047107 0.2061147 0.2297016 0.3975357 0.4177981 0.4447057 0.4883578 0.6764056 0.7837273 0.8069115 0.8309048 0.8610801 0.8962084 0.9425240 1.0004552 1.0144876 1.0363644 1.0698821 1.1122452 1.1421303 1.1944460 1.2751680 1.3110427 1.3729732 1.4311778 1.4637957 1.4954238 1.5689379 1.6201203 1.6373670 1.6696810 1.7390542 1.7824057 1.7978621 1.8479738 1.9337225 1.9391133 1.9859201 1.9999837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1598.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 671.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 349.690 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.9, HORB = 0.0, DIAG = 1.9 K= 1.14286 0.61905 0.61905 236 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585463 -3.6563278 -3.6552384 -3.6530387 -3.6470272 -3.6465435 -2.1716249 -2.1715472 -2.1713349 -2.1713194 -2.1712224 -2.1711794 -2.1707198 -2.1706949 -2.1700000 -2.1699340 -1.8230564 -0.6267866 -0.6115725 -0.6087458 -0.4254811 -0.3898279 0.0268323 0.0520821 0.0995856 0.1062494 0.1097322 0.1372201 0.1437537 0.1737497 0.2034654 0.2048993 0.2186621 0.2378013 0.3880999 0.4003789 0.4224919 0.4710859 0.6821485 0.7929810 0.8073365 0.8395432 0.8565254 0.9122361 0.9520995 0.9970591 1.0088895 1.0344025 1.0671911 1.1063450 1.1835425 1.2299455 1.2542419 1.2927986 1.3858346 1.3967313 1.4592024 1.5058050 1.5820391 1.5988670 1.6501317 1.7160697 1.7601148 1.7778260 1.8050364 1.8731459 1.9032752 1.9250571 1.9410526 1.9829836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 711.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 459.458 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.164 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.19048 0.66667 0.61905 237 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591762 -3.6563892 -3.6551782 -3.6524215 -3.6470882 -3.6464810 -2.1716253 -2.1715275 -2.1713267 -2.1713182 -2.1712134 -2.1711775 -2.1707286 -2.1707042 -2.1699951 -2.1699153 -1.8230457 -0.6234680 -0.6119544 -0.6116670 -0.4298430 -0.3858630 0.0232512 0.0626719 0.0931974 0.1052469 0.1100329 0.1378023 0.1461868 0.1781763 0.2074595 0.2088216 0.2268974 0.2453835 0.3640871 0.3839564 0.4155990 0.4569123 0.6937651 0.7864387 0.7969698 0.8476420 0.8885780 0.9140026 0.9425451 0.9949712 1.0191901 1.0481571 1.0701275 1.0841130 1.1949431 1.2218129 1.2568919 1.2919783 1.3992622 1.4276815 1.4794542 1.5195060 1.5642444 1.5832502 1.6610336 1.6930716 1.7022764 1.7840575 1.8088672 1.8844891 1.9044927 1.9196151 1.9604666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 708.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 419.838 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.71429 0.61905 238 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595070 -3.6564218 -3.6551478 -3.6520980 -3.6471212 -3.6464491 -2.1716374 -2.1715329 -2.1713499 -2.1713129 -2.1712373 -2.1711813 -2.1707191 -2.1706889 -2.1700115 -2.1699136 -1.8230406 -0.6199745 -0.6149634 -0.6121329 -0.4321440 -0.3838967 0.0212326 0.0724571 0.0864835 0.1023981 0.1130668 0.1342097 0.1499877 0.1833337 0.2117960 0.2154039 0.2251984 0.2503772 0.3434771 0.3815197 0.4074726 0.4504784 0.7069788 0.7695670 0.7941030 0.8587923 0.9100609 0.9164545 0.9306619 0.9996455 1.0179465 1.0495493 1.0689557 1.1011949 1.1614020 1.2008078 1.2735350 1.3030421 1.4281042 1.4727980 1.5076157 1.5321229 1.5458940 1.5780678 1.6130500 1.6423716 1.6874418 1.7585650 1.8167640 1.8844292 1.8978921 1.9573782 1.9949260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 857.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 371.816 Mflops Seclr4(Backtransform (CPU)) : 0.060 142.917 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.71429 0.14286 0.66667 239 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590556 -3.6562705 -3.6552720 -3.6525167 -3.6472019 -3.6463770 -2.1716835 -2.1715685 -2.1713219 -2.1712822 -2.1712335 -2.1711900 -2.1707074 -2.1706934 -2.1700347 -2.1699745 -1.8234209 -0.6213575 -0.6132769 -0.6095193 -0.4475868 -0.3863610 0.0301580 0.0685435 0.0860738 0.0985754 0.1033238 0.1261810 0.1536242 0.1918556 0.2153304 0.2157377 0.2361404 0.2422505 0.3735551 0.3964278 0.4562226 0.4770902 0.7422477 0.7700648 0.8240185 0.8290184 0.8598801 0.9012354 0.9194871 0.9596007 1.0034641 1.0206118 1.0550764 1.1187026 1.1526292 1.1920650 1.2363757 1.2512243 1.4109938 1.4619441 1.4907512 1.5347382 1.5498266 1.6088072 1.6165122 1.6833792 1.7054910 1.7555079 1.8266876 1.8370819 1.8902025 1.9532828 1.9876258 1.9949080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 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) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2306.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 706.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 371.988 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.442 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.76190 0.19048 0.66667 240 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593846 -3.6562380 -3.6553034 -3.6521923 -3.6472344 -3.6463451 -2.1716894 -2.1715577 -2.1713118 -2.1712827 -2.1712448 -2.1711841 -2.1707091 -2.1706773 -2.1700346 -2.1699759 -1.8234523 -0.6177034 -0.6136064 -0.6125074 -0.4510004 -0.3848418 0.0286943 0.0676838 0.0861455 0.1025965 0.1035568 0.1207004 0.1582952 0.1951857 0.2188578 0.2214755 0.2412112 0.2488381 0.3458919 0.4112392 0.4442556 0.4673632 0.7528930 0.7832421 0.8016278 0.8370521 0.8650559 0.8939246 0.9208448 0.9730238 0.9905739 1.0399740 1.0461059 1.1283478 1.1431233 1.1684311 1.2417035 1.2517546 1.4506042 1.4540641 1.5303693 1.5407850 1.5547028 1.5839668 1.6252147 1.6439266 1.6889359 1.7516136 1.7710994 1.8104252 1.8855684 1.9889544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 868.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 367.056 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.292 Mflops TIME HAMILT (CPU) = 1.5, HNS = 3.0, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.42857 0.66667 241 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565906 -3.6564593 -3.6550967 -3.6549660 -3.6469504 -3.6466223 -2.1716483 -2.1716103 -2.1713117 -2.1712948 -2.1712376 -2.1711904 -2.1707488 -2.1707161 -2.1700425 -2.1699659 -1.8231912 -0.6300648 -0.6113955 -0.6047966 -0.4220753 -0.3987264 0.0310321 0.0540895 0.0979642 0.0996217 0.1118314 0.1209229 0.1539411 0.1871267 0.1913595 0.1944628 0.2108022 0.2238982 0.3878357 0.4394497 0.4763985 0.5135264 0.6936522 0.7617155 0.7754402 0.8601494 0.8724118 0.9053193 0.9394760 0.9736921 0.9829311 0.9990590 1.0526961 1.1012297 1.1415574 1.1844356 1.3123148 1.3287790 1.3587745 1.4436557 1.4672606 1.4986558 1.5779289 1.6081777 1.6165665 1.6654395 1.7144877 1.7659667 1.7777557 1.8106615 1.9670126 1.9822739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1640.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 931.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 379.584 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.845 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.47619 0.66667 242 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566395 -3.6561435 -3.6554183 -3.6549243 -3.6468412 -3.6467306 -2.1716439 -2.1716197 -2.1713405 -2.1713061 -2.1712354 -2.1711913 -2.1707471 -2.1707359 -2.1700396 -2.1699682 -1.8230977 -0.6308400 -0.6109750 -0.6051387 -0.4116017 -0.4043603 0.0300427 0.0452853 0.1055306 0.1063885 0.1140066 0.1159016 0.1631883 0.1723750 0.1915992 0.1926371 0.2110409 0.2195846 0.3920449 0.4296742 0.4816570 0.4956897 0.6836842 0.7719162 0.7919405 0.8434743 0.8727224 0.8848492 0.9352946 0.9852695 0.9968268 1.0212395 1.0729530 1.1190269 1.1359072 1.1531344 1.3064346 1.3085646 1.4229703 1.4663794 1.4865303 1.5144751 1.5287159 1.5867020 1.6161049 1.6331035 1.7194493 1.7517176 1.7818476 1.8346074 1.9445246 1.9841581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 931.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 376.472 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.845 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.52381 0.66667 243 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572283 -3.6567463 -3.6548237 -3.6543453 -3.6468369 -3.6467333 -2.1716148 -2.1715976 -2.1713626 -2.1713180 -2.1712243 -2.1712055 -2.1707398 -2.1707339 -2.1700209 -2.1699593 -1.8230105 -0.6303200 -0.6108079 -0.6063989 -0.4104944 -0.4013900 0.0305844 0.0380298 0.1086918 0.1112275 0.1173531 0.1177405 0.1595739 0.1660010 0.1957121 0.1987410 0.2072328 0.2229832 0.3931116 0.4192377 0.4578559 0.4774525 0.6795347 0.7856537 0.8144023 0.8290389 0.8544590 0.8914025 0.9400330 0.9918393 1.0065668 1.0558593 1.0669038 1.1133966 1.1338323 1.1855310 1.2877998 1.3114810 1.4396541 1.4646156 1.4763929 1.5082630 1.5313153 1.5774706 1.6290543 1.6411837 1.7187753 1.7728556 1.8063200 1.8470649 1.9178347 1.9580233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1848.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 792.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 349.410 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.57143 0.66667 244 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581939 -3.6568423 -3.6547336 -3.6533934 -3.6469306 -3.6466361 -2.1715978 -2.1715554 -2.1713520 -2.1713183 -2.1712222 -2.1711780 -2.1707150 -2.1707110 -2.1699962 -2.1699294 -1.8229364 -0.6285959 -0.6108640 -0.6084935 -0.4157026 -0.3931918 0.0268680 0.0398577 0.1074960 0.1114608 0.1172415 0.1295972 0.1507680 0.1659100 0.1998669 0.2033486 0.2117665 0.2300129 0.3861286 0.4072619 0.4234200 0.4617691 0.6805197 0.7926293 0.8006512 0.8414719 0.8563940 0.9147771 0.9486116 0.9876485 1.0271313 1.0334167 1.0660927 1.1105246 1.1660485 1.2346520 1.2795935 1.3207600 1.3871934 1.4421527 1.4633774 1.4984902 1.5697621 1.6058857 1.6388996 1.6666381 1.7444983 1.7889706 1.8101919 1.8499460 1.9118501 1.9463204 1.9707216 1.9888959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 739.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 352.183 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.686 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.19048 0.61905 0.66667 245 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589557 -3.6569178 -3.6546626 -3.6526475 -3.6470049 -3.6465615 -2.1716070 -2.1715287 -2.1713615 -2.1713308 -2.1712191 -2.1711824 -2.1707103 -2.1706989 -2.1699940 -2.1699157 -1.8228806 -0.6258992 -0.6113073 -0.6110326 -0.4199310 -0.3870961 0.0213995 0.0480312 0.1028932 0.1127871 0.1156769 0.1405363 0.1455430 0.1685361 0.2020395 0.2044811 0.2223261 0.2380817 0.3703375 0.3822124 0.4077041 0.4483526 0.6874546 0.7811917 0.7945655 0.8408249 0.8921665 0.9187317 0.9517258 0.9971350 1.0115147 1.0504682 1.0713785 1.0927581 1.2108913 1.2591292 1.2706393 1.3106107 1.3877652 1.4227748 1.4676948 1.5130328 1.5710332 1.5892746 1.6573045 1.7227028 1.7387157 1.7740613 1.8054152 1.8653280 1.8895986 1.9127019 1.9495993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 714.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 128.992 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 4.0 K= 1.23810 0.66667 0.66667 246 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594422 -3.6569666 -3.6546173 -3.6521730 -3.6470525 -3.6465136 -2.1716028 -2.1715264 -2.1713587 -2.1713220 -2.1712261 -2.1711685 -2.1707204 -2.1707001 -2.1699992 -2.1699292 -1.8228461 -0.6226045 -0.6145730 -0.6112208 -0.4226731 -0.3834085 0.0177320 0.0567657 0.0976153 0.1104902 0.1175724 0.1425675 0.1468114 0.1749130 0.2045650 0.2080125 0.2250123 0.2452453 0.3486946 0.3688277 0.3973909 0.4407611 0.6988076 0.7688330 0.7872764 0.8492767 0.9128236 0.9231988 0.9356376 0.9989117 1.0267852 1.0553731 1.0674503 1.1131602 1.2026000 1.2325220 1.2879659 1.3101685 1.4038188 1.4581817 1.4936119 1.5259018 1.5651119 1.5750746 1.6494178 1.6783232 1.6957104 1.7749574 1.8221251 1.8762848 1.9009634 1.9253614 1.9747274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1460.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 922.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 376.777 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.28571 0.71429 0.66667 247 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596105 -3.6569835 -3.6546025 -3.6520113 -3.6470695 -3.6464978 -2.1716181 -2.1715340 -2.1713689 -2.1713530 -2.1712572 -2.1711931 -2.1707424 -2.1707334 -2.1700148 -2.1699405 -1.8228345 -0.6200418 -0.6171148 -0.6112941 -0.4236230 -0.3821819 0.0164558 0.0609088 0.0949192 0.1092324 0.1186902 0.1415709 0.1484223 0.1785845 0.2088429 0.2093428 0.2218458 0.2483522 0.3399403 0.3649219 0.3925863 0.4384818 0.7056946 0.7634211 0.7821064 0.8562494 0.9111475 0.9242446 0.9346397 1.0150524 1.0187505 1.0452415 1.0744802 1.1437459 1.1812936 1.2100634 1.2978093 1.3113085 1.4138110 1.5007716 1.5059553 1.5342091 1.5532722 1.5821881 1.6202170 1.6250484 1.7060044 1.7529054 1.8290419 1.8797780 1.9373173 1.9392083 1.9679087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 755.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 373.579 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.502 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.76190 0.14286 0.71429 248 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592014 -3.6567766 -3.6547550 -3.6523610 -3.6472760 -3.6463067 -2.1717078 -2.1715713 -2.1713074 -2.1712654 -2.1712498 -2.1711854 -2.1707165 -2.1706959 -2.1700399 -2.1699813 -1.8236327 -0.6180832 -0.6142995 -0.6099396 -0.4581044 -0.3861099 0.0326624 0.0622364 0.0795377 0.0960338 0.1163799 0.1176957 0.1595688 0.1993259 0.2214011 0.2219005 0.2431208 0.2517888 0.3596807 0.4143599 0.4638791 0.4812191 0.7562652 0.7681467 0.8183881 0.8288858 0.8637775 0.8856461 0.9262811 0.9591862 0.9783425 1.0130476 1.0317579 1.1114124 1.1421664 1.1980694 1.2254482 1.2669455 1.4205548 1.4663151 1.5147495 1.5280198 1.5507630 1.5857337 1.6158629 1.6348082 1.6984706 1.7518778 1.7903485 1.8076094 1.8961678 1.9728585 1.9844337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1668.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 778.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 382.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.988 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.80952 0.19048 0.71429 249 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593664 -3.6567598 -3.6547702 -3.6521967 -3.6472933 -3.6462905 -2.1717292 -2.1715693 -2.1713072 -2.1712783 -2.1712489 -2.1711846 -2.1707042 -2.1706710 -2.1700429 -2.1699888 -1.8236575 -0.6155098 -0.6143864 -0.6121676 -0.4600132 -0.3855329 0.0316720 0.0612374 0.0787635 0.0990365 0.1141963 0.1176949 0.1618879 0.2009709 0.2231855 0.2247590 0.2438266 0.2614392 0.3420247 0.4330558 0.4469919 0.4770090 0.7591059 0.7890750 0.8000178 0.8380237 0.8566695 0.8900304 0.9222072 0.9485102 0.9684182 1.0269121 1.0393142 1.1218128 1.1288505 1.1884175 1.2397266 1.2578804 1.4433222 1.4670379 1.5174747 1.5398846 1.5461513 1.5777667 1.6091819 1.6388595 1.6805627 1.7494536 1.7610968 1.7931854 1.8909104 1.9898519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1441.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 736.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 375.012 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.017 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.38095 0.71429 250 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570619 -3.6569421 -3.6546095 -3.6544908 -3.6470570 -3.6465203 -2.1716638 -2.1716045 -2.1713090 -2.1712959 -2.1712511 -2.1712063 -2.1707491 -2.1707132 -2.1700464 -2.1699988 -1.8233126 -0.6282306 -0.6120626 -0.6049747 -0.4331619 -0.3940996 0.0331663 0.0640742 0.0910658 0.0919952 0.1085817 0.1295239 0.1434170 0.1950886 0.1984789 0.2013758 0.2119436 0.2300429 0.3830243 0.4516632 0.4596347 0.5216781 0.7103056 0.7563211 0.7671483 0.8720205 0.8904631 0.9053031 0.9440683 0.9459589 0.9838625 0.9903046 1.0301579 1.0754781 1.1519579 1.2181575 1.2755115 1.3500559 1.3646431 1.3965746 1.4689992 1.5025901 1.5739116 1.5865954 1.6203538 1.7156499 1.7519155 1.7776074 1.7854266 1.8145445 1.9381136 1.9395575 1.9786598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 708.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 132.969 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.062 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 4.0 K= 1.04762 0.42857 0.71429 251 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571157 -3.6559195 -3.6556373 -3.6544465 -3.6469487 -3.6466239 -2.1716443 -2.1716063 -2.1713194 -2.1713014 -2.1712303 -2.1711909 -2.1707404 -2.1707200 -2.1700351 -2.1699741 -1.8231612 -0.6299146 -0.6112949 -0.6052369 -0.4212301 -0.3982346 0.0294921 0.0543127 0.0993545 0.0995544 0.1123302 0.1227240 0.1533856 0.1808863 0.1952368 0.1978055 0.2110309 0.2225705 0.3838944 0.4412305 0.4686530 0.5036969 0.6975966 0.7703368 0.7884962 0.8535234 0.8751093 0.8900993 0.9369779 0.9632174 0.9785214 1.0179534 1.0529742 1.1068200 1.1445651 1.1870015 1.3117236 1.3326598 1.3673741 1.4481679 1.4751365 1.5025915 1.5721632 1.5896850 1.6193595 1.6669902 1.7183587 1.7646670 1.7752967 1.8349460 1.9523677 1.9643030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 723.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 374.731 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.062 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.47619 0.71429 252 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572272 -3.6567473 -3.6548227 -3.6543458 -3.6468373 -3.6467318 -2.1716107 -2.1715994 -2.1713442 -2.1713138 -2.1712222 -2.1711981 -2.1707316 -2.1707260 -2.1700311 -2.1699452 -1.8230105 -0.6303576 -0.6107499 -0.6064003 -0.4094092 -0.4025560 0.0273769 0.0424537 0.1074061 0.1099840 0.1175613 0.1193896 0.1595011 0.1662748 0.1956966 0.1987756 0.2099899 0.2189147 0.3847618 0.4280538 0.4619323 0.4723664 0.6894121 0.7859001 0.8202857 0.8276210 0.8518103 0.8926139 0.9383416 0.9694659 0.9915222 1.0606071 1.0711471 1.1131765 1.1525635 1.1658050 1.3059330 1.3221470 1.4240811 1.4691772 1.5101880 1.5124292 1.5313026 1.5718733 1.6042170 1.6351776 1.7252802 1.7692601 1.7879137 1.8628100 1.9118558 1.9661412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 857.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 474.121 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.695 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.52381 0.71429 253 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577868 -3.6573323 -3.6542506 -3.6538007 -3.6468322 -3.6467334 -2.1715840 -2.1715719 -2.1713500 -2.1713246 -2.1712146 -2.1711873 -2.1707214 -2.1707132 -2.1699941 -2.1699316 -1.8228737 -0.6295571 -0.6104640 -0.6083626 -0.4069393 -0.3985689 0.0276290 0.0326685 0.1125294 0.1172735 0.1219964 0.1227021 0.1557156 0.1598709 0.1999244 0.2027022 0.2071575 0.2231431 0.3808290 0.4118333 0.4338735 0.4506549 0.6859999 0.7892316 0.7973377 0.8375211 0.8625881 0.9187305 0.9443019 0.9653369 1.0218989 1.0492955 1.0826469 1.1076069 1.1556085 1.2222812 1.2954723 1.3241756 1.4465595 1.4680129 1.4814462 1.5055719 1.5486265 1.5627697 1.6350554 1.6363377 1.7196511 1.7878203 1.8269299 1.8440529 1.8990896 1.9643517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 860.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 382.567 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.57143 0.71429 254 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586626 -3.6574213 -3.6541712 -3.6529438 -3.6469172 -3.6466470 -2.1715954 -2.1715420 -2.1713705 -2.1713431 -2.1712226 -2.1711840 -2.1707211 -2.1707136 -2.1699919 -2.1699245 -1.8227617 -0.6276537 -0.6109993 -0.6103912 -0.4105491 -0.3900429 0.0215948 0.0350266 0.1121848 0.1184435 0.1231929 0.1344355 0.1507534 0.1602222 0.1994921 0.2022790 0.2172515 0.2303830 0.3688302 0.3886612 0.4053623 0.4385300 0.6883974 0.7737587 0.7892881 0.8354233 0.8968707 0.9282518 0.9500526 0.9793882 1.0230637 1.0566270 1.0735029 1.1008675 1.1985667 1.2723283 1.2935733 1.3342804 1.3939396 1.4577158 1.4655447 1.5029232 1.5645394 1.5979948 1.6506604 1.6672474 1.7489627 1.7878154 1.8161163 1.8440014 1.8869422 1.9285843 1.9747372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1865.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 746.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 366.888 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.23810 0.61905 0.71429 255 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592954 -3.6574852 -3.6541134 -3.6523281 -3.6469782 -3.6465846 -2.1715913 -2.1715236 -2.1713765 -2.1713460 -2.1712237 -2.1711837 -2.1707246 -2.1707123 -2.1699924 -2.1699158 -1.8226826 -0.6249134 -0.6141292 -0.6104357 -0.4132334 -0.3841609 0.0156556 0.0419195 0.1087939 0.1182430 0.1229512 0.1432051 0.1499046 0.1651973 0.1975326 0.2050203 0.2239198 0.2384230 0.3523139 0.3636705 0.3889664 0.4304646 0.6963978 0.7611380 0.7848488 0.8391744 0.9085362 0.9295606 0.9455323 0.9857249 1.0352144 1.0616600 1.0837132 1.1131863 1.2295543 1.2676998 1.3044589 1.3303434 1.3822091 1.4557641 1.4791857 1.5174598 1.5672953 1.5843436 1.6665504 1.7090620 1.7351325 1.7591496 1.8192199 1.8558628 1.8742608 1.9157114 1.9565562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 711.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 371.395 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.164 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.28571 0.66667 0.71429 256 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596264 -3.6575180 -3.6540827 -3.6520060 -3.6470104 -3.6465525 -2.1715691 -2.1715068 -2.1713823 -2.1713456 -2.1712199 -2.1711739 -2.1707162 -2.1706986 -2.1699977 -2.1699292 -1.8226418 -0.6218169 -0.6173836 -0.6104909 -0.4146606 -0.3811902 0.0125741 0.0472767 0.1058114 0.1165854 0.1235621 0.1463710 0.1504219 0.1721926 0.1983186 0.2069877 0.2230465 0.2446198 0.3407762 0.3505694 0.3788331 0.4265135 0.7046728 0.7596693 0.7741196 0.8467684 0.9029257 0.9322944 0.9336397 1.0032853 1.0359463 1.0528869 1.0970227 1.1661344 1.2126408 1.2374613 1.3106081 1.3245549 1.3949926 1.4900293 1.4954807 1.5284002 1.5750123 1.5969708 1.6264105 1.6636034 1.7114899 1.7643777 1.8338102 1.8703281 1.8937176 1.9298394 1.9906124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1460.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 761.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 379.840 Mflops Seclr4(Backtransform (CPU)) : 0.050 171.474 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.80952 0.14286 0.76190 257 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592702 -3.6572607 -3.6542608 -3.6522805 -3.6473398 -3.6462473 -2.1717285 -2.1715980 -2.1713080 -2.1712518 -2.1712471 -2.1711895 -2.1707115 -2.1706612 -2.1700503 -2.1699873 -1.8238396 -0.6154927 -0.6146554 -0.6102550 -0.4676327 -0.3862926 0.0324014 0.0584903 0.0724344 0.0937515 0.1102168 0.1310134 0.1643162 0.2047240 0.2266095 0.2284805 0.2442483 0.2694283 0.3477295 0.4387850 0.4669265 0.4869128 0.7484944 0.7764192 0.8062415 0.8310370 0.8583929 0.8828301 0.9246457 0.9408206 0.9659520 1.0082112 1.0291275 1.1110760 1.1305773 1.2104895 1.2241124 1.2754727 1.4211123 1.4717918 1.5022678 1.5209654 1.5437754 1.5710921 1.6033669 1.6396351 1.6844232 1.7559633 1.7760132 1.7938295 1.8836643 1.9593991 1.9838943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1478.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 669.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 268.860 Mflops Seclr4(Backtransform (CPU)) : 0.050 172.936 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.33333 0.76190 258 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575026 -3.6573987 -3.6541478 -3.6540451 -3.6471564 -3.6464234 -2.1717107 -2.1716375 -2.1713107 -2.1712863 -2.1712623 -2.1712104 -2.1707501 -2.1707047 -2.1700536 -2.1699924 -1.8234811 -0.6256264 -0.6129813 -0.6052218 -0.4450269 -0.3908855 0.0366242 0.0679829 0.0834828 0.0870061 0.1115816 0.1333661 0.1382450 0.1983337 0.2092602 0.2099436 0.2168664 0.2359102 0.3844012 0.4411920 0.4634443 0.5288900 0.7234461 0.7522763 0.7591478 0.8783942 0.9048536 0.9129885 0.9253822 0.9478067 0.9732689 1.0006892 1.0162699 1.0570577 1.1137409 1.2365043 1.2853120 1.3080189 1.3946977 1.4061131 1.4704891 1.5001789 1.5606795 1.5635429 1.6222012 1.7138016 1.7660501 1.7797764 1.8322902 1.8487983 1.8680736 1.9172445 1.9918355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 772.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 288.805 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 1.04762 0.38095 0.76190 259 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575608 -3.6564182 -3.6551323 -3.6539981 -3.6470522 -3.6465222 -2.1716409 -2.1716052 -2.1713051 -2.1712974 -2.1712400 -2.1712045 -2.1707415 -2.1706993 -2.1700369 -2.1699672 -1.8232825 -0.6280938 -0.6119391 -0.6054249 -0.4323586 -0.3935619 0.0314698 0.0652677 0.0903091 0.0937954 0.1082614 0.1313474 0.1433504 0.1887282 0.2016708 0.2049401 0.2122266 0.2285202 0.3800492 0.4508601 0.4542192 0.5120136 0.7151165 0.7666841 0.7800234 0.8690512 0.8777956 0.9023822 0.9261317 0.9507432 0.9678149 1.0098776 1.0396741 1.0817003 1.1532347 1.2209670 1.2735386 1.3387311 1.3890267 1.4007143 1.4795057 1.5107162 1.5532883 1.5752553 1.6360919 1.7154326 1.7447254 1.7690582 1.7955438 1.8328298 1.9073560 1.9504861 1.9788882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 749.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 359.630 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.502 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.42857 0.76190 260 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576747 -3.6562433 -3.6553204 -3.6538984 -3.6469410 -3.6466290 -2.1716248 -2.1715822 -2.1713295 -2.1713092 -2.1712299 -2.1711917 -2.1707175 -2.1707141 -2.1700295 -2.1699461 -1.8230738 -0.6294497 -0.6110466 -0.6065140 -0.4189619 -0.3964944 0.0261486 0.0521851 0.1005008 0.1040607 0.1142160 0.1270940 0.1519993 0.1734522 0.1972949 0.2053117 0.2106222 0.2206777 0.3782981 0.4383041 0.4490257 0.4817895 0.7047420 0.7848029 0.8152329 0.8358529 0.8534132 0.8987565 0.9300413 0.9492094 0.9783372 1.0505469 1.0677574 1.1234917 1.1464308 1.1849567 1.3126515 1.3295418 1.3800214 1.4532469 1.4783710 1.5192661 1.5640895 1.5803640 1.6245192 1.6685884 1.7341554 1.7704680 1.7766421 1.8628638 1.9154041 1.9497114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1591.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 682.154 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 332.592 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.695 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.14286 0.47619 0.76190 261 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577872 -3.6573332 -3.6542498 -3.6538006 -3.6468323 -3.6467335 -2.1715842 -2.1715716 -2.1713493 -2.1713329 -2.1712084 -2.1711933 -2.1707186 -2.1707155 -2.1700087 -2.1699365 -1.8228738 -0.6295976 -0.6104023 -0.6083654 -0.4061289 -0.3994305 0.0234811 0.0375972 0.1107883 0.1158633 0.1228128 0.1249295 0.1554710 0.1603733 0.1998941 0.2035827 0.2089175 0.2185749 0.3744960 0.4187619 0.4389441 0.4459360 0.6972593 0.7838470 0.7992649 0.8358755 0.8648045 0.9220610 0.9346049 0.9476796 1.0086589 1.0652855 1.0960850 1.1068584 1.1600962 1.1980006 1.3126738 1.3315145 1.4237865 1.4675717 1.5088629 1.5214440 1.5457835 1.5727114 1.6075116 1.6404046 1.7269444 1.7824812 1.8069340 1.8714216 1.8842215 1.9661982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 756.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 403.409 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.106 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.3, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.52381 0.76190 262 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583027 -3.6578870 -3.6537137 -3.6533020 -3.6468271 -3.6467360 -2.1715766 -2.1715594 -2.1713585 -2.1713499 -2.1712107 -2.1711907 -2.1707153 -2.1707126 -2.1700016 -2.1699319 -1.8226995 -0.6285876 -0.6108426 -0.6100228 -0.4021606 -0.3950014 0.0234442 0.0263534 0.1180160 0.1231881 0.1285128 0.1297316 0.1530222 0.1547739 0.1993609 0.2029854 0.2122256 0.2238393 0.3646371 0.3941933 0.4115164 0.4289312 0.6952158 0.7653474 0.7846852 0.8325679 0.9007315 0.9283995 0.9379425 0.9775548 1.0399165 1.0493718 1.0922008 1.1004446 1.1873232 1.2559609 1.3105556 1.3335998 1.4468604 1.4711534 1.4843476 1.5138705 1.5522818 1.5738042 1.6340026 1.6413101 1.7290015 1.8029612 1.8205618 1.8511673 1.8789768 1.9649444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 736.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 368.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.23810 0.57143 0.76190 263 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590679 -3.6579652 -3.6536458 -3.6525580 -3.6468998 -3.6466608 -2.1715730 -2.1715335 -2.1713826 -2.1713470 -2.1712175 -2.1711890 -2.1707143 -2.1706973 -2.1699968 -2.1699043 -1.8225648 -0.6265977 -0.6137872 -0.6098526 -0.4043315 -0.3865888 0.0155992 0.0292786 0.1185692 0.1246211 0.1296452 0.1395922 0.1537720 0.1565339 0.1942507 0.2036221 0.2210852 0.2312820 0.3500121 0.3663521 0.3866588 0.4202409 0.6994020 0.7501012 0.7810491 0.8331081 0.9067621 0.9253180 0.9436666 0.9965280 1.0424969 1.0761222 1.0916879 1.1074303 1.2248354 1.2937924 1.3121405 1.3499687 1.3941116 1.4729753 1.4785052 1.5100076 1.5659419 1.5946859 1.6526667 1.6783609 1.7519779 1.7796330 1.8223890 1.8487117 1.8638820 1.9164444 1.9782283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2238.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 762.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 369.920 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.28571 0.61905 0.76190 264 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595567 -3.6580151 -3.6536022 -3.6520856 -3.6469473 -3.6466128 -2.1715648 -2.1715107 -2.1714016 -2.1713652 -2.1712248 -2.1711786 -2.1707183 -2.1707173 -2.1699981 -2.1699233 -1.8224799 -0.6239223 -0.6169825 -0.6098035 -0.4057522 -0.3813897 0.0100616 0.0341436 0.1163820 0.1242517 0.1284815 0.1453574 0.1572227 0.1637736 0.1908516 0.2052974 0.2239959 0.2392166 0.3396085 0.3436768 0.3689709 0.4145304 0.7055472 0.7486348 0.7745230 0.8380177 0.8910464 0.9245776 0.9401402 1.0029866 1.0519612 1.0705231 1.1104346 1.1657331 1.2412822 1.2739668 1.3186044 1.3476881 1.3791463 1.4774325 1.4918157 1.5209612 1.5864193 1.5912752 1.6655010 1.6937915 1.7324181 1.7600737 1.8297426 1.8423577 1.8728980 1.9184677 1.9569985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 809.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 371.659 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.649 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.33333 0.66667 0.76190 265 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597247 -3.6580322 -3.6535875 -3.6519233 -3.6469638 -3.6465967 -2.1715327 -2.1715042 -2.1714101 -2.1713740 -2.1712343 -2.1711834 -2.1707425 -2.1707272 -2.1700154 -2.1699306 -1.8224510 -0.6216325 -0.6194351 -0.6097974 -0.4062471 -0.3796384 0.0081939 0.0363473 0.1152326 0.1234824 0.1282959 0.1468363 0.1585727 0.1686644 0.1897855 0.2061682 0.2228562 0.2433270 0.3335917 0.3386196 0.3609810 0.4125254 0.7076234 0.7594107 0.7621487 0.8417366 0.8836560 0.9246033 0.9328925 1.0142913 1.0437965 1.0667981 1.1345391 1.2164266 1.2290412 1.2395401 1.3235808 1.3326165 1.3891861 1.4850434 1.4904965 1.5387149 1.6076525 1.6157111 1.6452118 1.6454076 1.7175647 1.7741265 1.8330120 1.8692966 1.8693466 1.9136080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1640.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 765.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 370.400 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.917 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.85714 0.14286 0.80952 266 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592599 -3.6577116 -3.6538021 -3.6522781 -3.6473899 -3.6462003 -2.1717249 -2.1715937 -2.1712869 -2.1712473 -2.1712288 -2.1711775 -2.1706601 -2.1706440 -2.1700372 -2.1700195 -1.8240231 -0.6161705 -0.6124103 -0.6099893 -0.4756891 -0.3866327 0.0289380 0.0588317 0.0668518 0.0907952 0.1047301 0.1437388 0.1677150 0.2078209 0.2307551 0.2360294 0.2440318 0.2856577 0.3416234 0.4660732 0.4689535 0.4932884 0.7337943 0.7686609 0.7893497 0.8274468 0.8562145 0.8849787 0.8957064 0.9555665 0.9762064 1.0001573 1.0287222 1.1154420 1.1279369 1.2163583 1.2250207 1.2825200 1.4124921 1.4562690 1.4839413 1.5065453 1.5175115 1.5766935 1.6035314 1.6715255 1.6787746 1.7494896 1.7945023 1.7971468 1.8529798 1.9283142 1.9717667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.640 132.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 381.326 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.988 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 4.0 K= 1.00000 0.28571 0.80952 267 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579034 -3.6578188 -3.6537193 -3.6536350 -3.6472488 -3.6463359 -2.1716890 -2.1716330 -2.1712961 -2.1712673 -2.1712656 -2.1712075 -2.1707015 -2.1706475 -2.1700502 -2.1699722 -1.8236813 -0.6224351 -0.6140568 -0.6055134 -0.4569914 -0.3888378 0.0387346 0.0641077 0.0770461 0.0830584 0.1239161 0.1247778 0.1467834 0.2011794 0.2172094 0.2215793 0.2256869 0.2401253 0.3935125 0.4219975 0.4743816 0.5351189 0.7170967 0.7491756 0.7661156 0.8708210 0.8906320 0.9260968 0.9335384 0.9528213 0.9735280 1.0072590 1.0163005 1.0469005 1.0569429 1.2374005 1.2751638 1.3192385 1.4081519 1.4264440 1.4641936 1.4821962 1.5570401 1.5674478 1.6177925 1.6979475 1.7584713 1.7723940 1.8107626 1.8287412 1.8933182 1.9402910 1.9663766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 697.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 264.329 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 1.04762 0.33333 0.80952 268 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579651 -3.6569012 -3.6546427 -3.6535888 -3.6471518 -3.6464275 -2.1716810 -2.1716215 -2.1713107 -2.1712857 -2.1712552 -2.1712068 -2.1707296 -2.1706872 -2.1700470 -2.1699801 -1.8234507 -0.6255039 -0.6128353 -0.6056856 -0.4442461 -0.3903114 0.0348704 0.0702817 0.0826023 0.0890615 0.1095253 0.1334994 0.1401775 0.1952239 0.2092700 0.2113896 0.2188273 0.2343408 0.3825015 0.4334943 0.4650564 0.5190049 0.7283102 0.7645294 0.7717915 0.8730480 0.8891272 0.9060616 0.9159761 0.9562602 0.9633022 0.9936768 1.0424229 1.0646340 1.1140216 1.2412018 1.2784158 1.3035621 1.3976818 1.4243088 1.4853210 1.5030472 1.5397478 1.5644052 1.6342441 1.7168819 1.7381339 1.7987841 1.8328255 1.8429619 1.8677417 1.9212265 1.9822920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 773.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 355.000 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.38095 0.80952 269 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580780 -3.6558266 -3.6557273 -3.6534923 -3.6470420 -3.6465306 -2.1716345 -2.1715631 -2.1713213 -2.1713006 -2.1712080 -2.1711900 -2.1707096 -2.1706989 -2.1700140 -2.1699633 -1.8231946 -0.6276573 -0.6116562 -0.6067301 -0.4299510 -0.3919423 0.0276177 0.0645945 0.0908954 0.0987664 0.1083434 0.1356941 0.1432489 0.1813652 0.2024614 0.2104199 0.2137460 0.2262989 0.3763409 0.4303827 0.4528890 0.4899989 0.7233789 0.7820336 0.8070212 0.8450969 0.8622886 0.8986047 0.9154182 0.9393438 0.9742188 1.0309310 1.0729456 1.1065739 1.1483810 1.2175350 1.2675244 1.3246290 1.4016613 1.4121046 1.4832003 1.5338899 1.5438208 1.5731828 1.6519202 1.7244490 1.7347261 1.7742388 1.8003899 1.8537879 1.8816920 1.9492933 1.9658394 1.9905191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 733.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 360.589 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.42857 0.80952 270 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581946 -3.6568428 -3.6547319 -3.6533941 -3.6469310 -3.6466357 -2.1715965 -2.1715602 -2.1713311 -2.1713217 -2.1712060 -2.1711942 -2.1707143 -2.1707035 -2.1700158 -2.1699361 -1.8229366 -0.6287114 -0.6106731 -0.6085021 -0.4154192 -0.3935953 0.0215430 0.0475150 0.1033229 0.1108761 0.1183676 0.1327462 0.1505174 0.1668606 0.1998501 0.2078178 0.2130997 0.2185440 0.3706551 0.4169169 0.4383714 0.4557112 0.7132059 0.7799069 0.8037541 0.8368470 0.8628708 0.9066428 0.9308534 0.9424608 0.9988890 1.0609253 1.1045628 1.1200400 1.1698058 1.1806373 1.3185334 1.3280780 1.3765319 1.4569385 1.4794704 1.5223385 1.5862776 1.5949553 1.6322143 1.6690277 1.7405044 1.7741822 1.8017978 1.8544351 1.9037387 1.9381824 1.9784704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 762.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 360.970 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.714 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.47619 0.80952 271 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583044 -3.6578869 -3.6537137 -3.6533021 -3.6468271 -3.6467360 -2.1715713 -2.1715694 -2.1713624 -2.1713506 -2.1712065 -2.1712025 -2.1707255 -2.1707198 -2.1700157 -2.1699387 -1.8226996 -0.6286271 -0.6108471 -0.6099629 -0.4020129 -0.3951434 0.0187224 0.0311874 0.1153386 0.1234888 0.1281607 0.1333500 0.1523288 0.1556205 0.2005229 0.2046192 0.2102845 0.2200819 0.3609262 0.3960719 0.4208403 0.4245554 0.7065046 0.7577099 0.7835163 0.8313016 0.8938463 0.9142563 0.9398619 0.9826650 1.0360392 1.0603124 1.0953482 1.1168092 1.1812675 1.2280965 1.3230270 1.3341434 1.4185799 1.4679153 1.5181053 1.5219100 1.5539023 1.5990604 1.6188278 1.6422971 1.7367784 1.7964800 1.8153717 1.8558574 1.8776633 1.9782763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1591.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 726.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 127.700 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.695 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 4.1 K= 1.23810 0.52381 0.80952 272 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587658 -3.6583960 -3.6532247 -3.6528599 -3.6468199 -3.6467397 -2.1715598 -2.1715501 -2.1713725 -2.1713706 -2.1712200 -2.1711929 -2.1707205 -2.1707082 -2.1699958 -2.1699075 -1.8225031 -0.6274968 -0.6136067 -0.6095225 -0.3964663 -0.3909590 0.0179018 0.0199428 0.1244911 0.1283398 0.1354684 0.1374568 0.1514101 0.1544568 0.1940848 0.2032992 0.2169697 0.2257655 0.3463532 0.3698221 0.3917891 0.4121080 0.7066029 0.7385524 0.7763382 0.8292965 0.9017986 0.9101686 0.9517788 1.0189769 1.0499555 1.0875418 1.0914485 1.1042495 1.2156770 1.2798310 1.3118292 1.3516877 1.4469559 1.4729139 1.4915299 1.5345274 1.5612255 1.5840738 1.6326299 1.6449202 1.7459047 1.8080295 1.8277043 1.8490685 1.8698863 1.9416686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 912.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 371.197 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.28571 0.57143 0.80952 273 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594004 -3.6584609 -3.6531690 -3.6522451 -3.6468800 -3.6466767 -2.1715465 -2.1715169 -2.1713825 -2.1713604 -2.1712128 -2.1711797 -2.1707202 -2.1706883 -2.1699940 -2.1699022 -1.8223631 -0.6255210 -0.6166093 -0.6092944 -0.3974368 -0.3831772 0.0094620 0.0227553 0.1252619 0.1308158 0.1338048 0.1444855 0.1555849 0.1613616 0.1872573 0.2041534 0.2232808 0.2333168 0.3335765 0.3434867 0.3680099 0.4034791 0.7087871 0.7351566 0.7732954 0.8321810 0.8851044 0.9081142 0.9480884 1.0196272 1.0666600 1.0882249 1.1153290 1.1556726 1.2441324 1.2939906 1.3170604 1.3728898 1.3960188 1.4748452 1.5064335 1.5171867 1.5811430 1.6033793 1.6538890 1.6829822 1.7493455 1.7800177 1.8236532 1.8420045 1.8697431 1.9137746 1.9662475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 938.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 421.165 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.318 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.33333 0.61905 0.80952 274 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597332 -3.6584951 -3.6531398 -3.6519246 -3.6469120 -3.6466440 -2.1715188 -2.1714779 -2.1714055 -2.1713628 -2.1712178 -2.1711727 -2.1707196 -2.1707117 -2.1699913 -2.1699041 -1.8222904 -0.6230427 -0.6195768 -0.6092051 -0.3979545 -0.3791840 0.0050788 0.0254896 0.1236770 0.1309426 0.1324707 0.1483694 0.1630960 0.1652438 0.1828244 0.2059858 0.2237549 0.2410290 0.3218843 0.3355810 0.3490680 0.3989920 0.7067229 0.7496082 0.7655915 0.8370976 0.8660792 0.9101579 0.9348338 1.0281580 1.0600969 1.0820363 1.1594915 1.2195327 1.2492755 1.2734733 1.3137406 1.3576780 1.3912726 1.4722915 1.4934539 1.5408907 1.6142527 1.6258525 1.6635697 1.6803684 1.7210690 1.7829715 1.8197182 1.8316702 1.8765071 1.9152815 1.9625232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 965.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 376.617 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.255 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.23810 0.85714 275 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582569 -3.6581921 -3.6533355 -3.6532731 -3.6473306 -3.6462580 -2.1717241 -2.1716358 -2.1712776 -2.1712571 -2.1712483 -2.1712004 -2.1706343 -2.1706256 -2.1700469 -2.1700028 -1.8238956 -0.6189002 -0.6151818 -0.6058265 -0.4683985 -0.3876803 0.0354904 0.0627572 0.0704089 0.0801872 0.1151901 0.1413465 0.1547919 0.2042043 0.2245654 0.2334628 0.2385889 0.2425260 0.4026803 0.4108298 0.4841289 0.5404325 0.7005147 0.7443961 0.7757168 0.8520113 0.8752570 0.9350545 0.9353878 0.9685029 0.9728205 0.9945648 1.0159125 1.0266360 1.0751682 1.2072595 1.2793661 1.3437756 1.4026314 1.4376026 1.4458058 1.4628367 1.5581250 1.5794988 1.6235156 1.6929418 1.7222651 1.7666448 1.8043487 1.8210906 1.8622022 1.9218120 1.9413660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 918.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 381.326 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.734 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.28571 0.85714 276 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583194 -3.6573589 -3.6541766 -3.6532262 -3.6472431 -3.6463406 -2.1717003 -2.1716083 -2.1712985 -2.1712678 -2.1712648 -2.1712038 -2.1706985 -2.1706703 -2.1700416 -2.1699810 -1.8236506 -0.6223280 -0.6138907 -0.6059961 -0.4561927 -0.3882642 0.0373361 0.0654079 0.0770528 0.0854147 0.1214185 0.1241165 0.1488592 0.2000106 0.2170188 0.2190903 0.2296285 0.2386706 0.3926230 0.4147440 0.4758334 0.5246229 0.7242505 0.7625607 0.7756733 0.8670384 0.8769465 0.9158031 0.9277810 0.9579643 0.9676345 0.9920669 1.0374488 1.0508257 1.0710529 1.2400232 1.2729637 1.3054256 1.4103528 1.4474581 1.4689271 1.4967255 1.5360113 1.5729805 1.6266963 1.7041983 1.7265223 1.7667681 1.8193327 1.8418154 1.9010447 1.9352320 1.9578213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1619.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 790.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 381.029 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.521 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.33333 0.85714 277 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584291 -3.6563323 -3.6552132 -3.6531364 -3.6471384 -3.6464381 -2.1716803 -2.1715795 -2.1713096 -2.1712878 -2.1712201 -2.1712035 -2.1707073 -2.1706894 -2.1700256 -2.1699816 -1.8233621 -0.6251076 -0.6125113 -0.6070311 -0.4416604 -0.3888509 0.0307563 0.0735192 0.0823583 0.0944340 0.1051851 0.1339569 0.1443990 0.1893249 0.2092708 0.2124409 0.2232750 0.2321360 0.3806218 0.4136830 0.4644403 0.4961598 0.7393516 0.7800656 0.8000440 0.8517471 0.8719283 0.8845192 0.9174496 0.9309485 0.9771872 1.0174293 1.0772955 1.0933604 1.1146197 1.2400394 1.2573452 1.2886757 1.4030029 1.4415719 1.4826323 1.5241254 1.5561944 1.5613000 1.6491628 1.7062743 1.7442242 1.7766835 1.8440581 1.8545589 1.8731938 1.9236681 1.9532919 1.9861868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1848.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 708.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 256.503 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 1.14286 0.38095 0.85714 278 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585476 -3.6563274 -3.6552367 -3.6530389 -3.6470265 -3.6465434 -2.1716302 -2.1715628 -2.1713315 -2.1713083 -2.1712089 -2.1711930 -2.1707154 -2.1706992 -2.1700204 -2.1699671 -1.8230567 -0.6269615 -0.6112394 -0.6087614 -0.4260635 -0.3893594 0.0224551 0.0605505 0.0935198 0.1059770 0.1108784 0.1408900 0.1434708 0.1749560 0.2034662 0.2098279 0.2193637 0.2233248 0.3713920 0.4040314 0.4490012 0.4635065 0.7326014 0.7775458 0.8106850 0.8376727 0.8599232 0.8868688 0.9219722 0.9437340 0.9972428 1.0500528 1.1111504 1.1290728 1.1458395 1.2075304 1.2647869 1.3130952 1.3834963 1.4331440 1.4839686 1.5319605 1.5760109 1.6035212 1.6660799 1.7246610 1.7278467 1.7913160 1.8037434 1.8400536 1.9010697 1.9154902 1.9529776 1.9835457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 770.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 362.157 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.42857 0.85714 279 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586635 -3.6574213 -3.6541699 -3.6529441 -3.6469173 -3.6466465 -2.1715830 -2.1715574 -2.1713475 -2.1713341 -2.1712027 -2.1711992 -2.1707224 -2.1707045 -2.1700135 -2.1699349 -1.8227619 -0.6277663 -0.6110114 -0.6102067 -0.4108084 -0.3897511 0.0162658 0.0406740 0.1075804 0.1191349 0.1244810 0.1392502 0.1499257 0.1616249 0.2016736 0.2054660 0.2137705 0.2203919 0.3602162 0.3895969 0.4292459 0.4312601 0.7214994 0.7529780 0.7861087 0.8306725 0.8736982 0.9127006 0.9353733 0.9883061 1.0261842 1.0693363 1.1017803 1.1385411 1.1823096 1.1975033 1.3207143 1.3319428 1.3551001 1.4689654 1.4939712 1.5157987 1.6125446 1.6291538 1.6420268 1.6690810 1.7524874 1.7826345 1.8193312 1.8298854 1.8816514 1.9465865 1.9799773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1605.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 732.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 211.051 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 1.23810 0.47619 0.85714 280 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587665 -3.6583962 -3.6532255 -3.6528597 -3.6468205 -3.6467392 -2.1715624 -2.1715498 -2.1713825 -2.1713717 -2.1712139 -2.1712021 -2.1707302 -2.1707268 -2.1700100 -2.1699145 -1.8225033 -0.6275324 -0.6136123 -0.6094689 -0.3973265 -0.3900206 0.0135153 0.0237673 0.1205760 0.1313302 0.1332767 0.1429388 0.1517583 0.1538839 0.1965110 0.2024951 0.2132328 0.2235266 0.3446247 0.3705909 0.4003848 0.4101662 0.7163840 0.7292588 0.7736864 0.8249123 0.8808010 0.9138440 0.9597007 1.0394875 1.0593928 1.0757401 1.0927078 1.1198521 1.2086716 1.2507974 1.3030472 1.3562517 1.4212001 1.4654622 1.5309919 1.5386361 1.5640426 1.6196396 1.6332554 1.6372769 1.7568670 1.8110866 1.8236755 1.8416470 1.8690878 1.9769241 1.9903060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 835.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 248.980 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 1.28571 0.52381 0.85714 281 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591635 -3.6588465 -3.6527942 -3.6524832 -3.6468121 -3.6467446 -2.1715421 -2.1715280 -2.1713937 -2.1713908 -2.1712236 -2.1711976 -2.1707230 -2.1706974 -2.1699880 -2.1699007 -1.8223021 -0.6263809 -0.6164050 -0.6090085 -0.3902781 -0.3867696 0.0112679 0.0140024 0.1309715 0.1331136 0.1391263 0.1418980 0.1541323 0.1624463 0.1871687 0.2017908 0.2205213 0.2288785 0.3286446 0.3458099 0.3740313 0.3951664 0.7120124 0.7239798 0.7696002 0.8247293 0.8822870 0.8990566 0.9573987 1.0426078 1.0802634 1.1049996 1.1137483 1.1410438 1.2368819 1.2847017 1.2999923 1.3803434 1.4471887 1.4854983 1.4910811 1.5591622 1.5807864 1.5963754 1.6328784 1.6484459 1.7522485 1.8145824 1.8361655 1.8529974 1.8704739 1.9203164 1.9908064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1801.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 704.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 249.898 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 1.33333 0.57143 0.85714 282 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596517 -3.6588976 -3.6527512 -3.6520116 -3.6468580 -3.6466951 -2.1715139 -2.1714828 -2.1713960 -2.1713725 -2.1712093 -2.1711691 -2.1707178 -2.1707078 -2.1699851 -2.1698965 -1.8221747 -0.6245197 -0.6192155 -0.6087690 -0.3903610 -0.3801949 0.0037476 0.0158603 0.1309070 0.1359764 0.1364922 0.1484968 0.1601116 0.1690930 0.1791323 0.2054919 0.2242327 0.2373822 0.3171939 0.3248552 0.3512533 0.3868320 0.7029248 0.7405227 0.7671756 0.8296346 0.8626253 0.8958404 0.9397356 1.0470034 1.0766986 1.0965150 1.1684817 1.2061439 1.2565346 1.2822356 1.3121040 1.3980282 1.4039237 1.4654454 1.5172796 1.5363442 1.6133987 1.6258128 1.6601203 1.6787039 1.7366301 1.7896435 1.8210983 1.8324872 1.8801768 1.9200805 1.9543528 1.9998910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1793.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 701.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 272.429 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 2.1 K= 1.38095 0.61905 0.85714 283 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598208 -3.6589146 -3.6527370 -3.6518490 -3.6468737 -3.6466787 -2.1714844 -2.1714585 -2.1714175 -2.1713642 -2.1712115 -2.1711685 -2.1707251 -2.1707219 -2.1699661 -2.1698901 -1.8221312 -0.6226662 -0.6213781 -0.6086968 -0.3903963 -0.3779506 0.0012222 0.0168674 0.1298498 0.1356980 0.1363374 0.1542589 0.1607895 0.1705225 0.1766192 0.2077863 0.2240096 0.2439545 0.3055594 0.3273984 0.3373146 0.3842087 0.6998783 0.7580869 0.7587581 0.8333037 0.8491274 0.8971779 0.9299997 1.0523409 1.0720037 1.0935821 1.2009234 1.2468357 1.2487229 1.2930976 1.2965704 1.3782677 1.4052865 1.4677652 1.4910603 1.5573955 1.6338398 1.6546742 1.6630711 1.6941595 1.7135831 1.7780252 1.8152999 1.8237151 1.8811599 1.9192646 1.9616959 1.9752795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 931.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 239.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.651 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.19048 0.90476 284 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585526 -3.6585103 -3.6530090 -3.6529663 -3.6474014 -3.6461923 -2.1717333 -2.1716103 -2.1712872 -2.1712705 -2.1712289 -2.1711967 -2.1706132 -2.1706016 -2.1700492 -2.1700098 -1.8241048 -0.6163102 -0.6152577 -0.6061318 -0.4786462 -0.3871579 0.0280347 0.0615328 0.0683875 0.0783936 0.1073032 0.1555168 0.1619065 0.2071873 0.2309155 0.2424793 0.2456805 0.2576723 0.3837452 0.4356558 0.4922905 0.5448453 0.6825169 0.7402073 0.7700048 0.8267180 0.8692544 0.9112992 0.9250377 0.9548495 0.9846471 1.0148035 1.0367068 1.0412079 1.1012821 1.1869695 1.2816805 1.3410864 1.3843142 1.4272870 1.4383732 1.4476801 1.5405161 1.5898767 1.6418155 1.6907968 1.7188424 1.7778528 1.8008294 1.8071628 1.8347920 1.8978421 1.9036759 1.9720693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1485.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 810.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 273.104 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.781 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 1.04762 0.23810 0.90476 285 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586168 -3.6577807 -3.6537455 -3.6529207 -3.6473250 -3.6462642 -2.1717494 -2.1716180 -2.1712942 -2.1712786 -2.1712513 -2.1712094 -2.1706615 -2.1706488 -2.1700533 -2.1700262 -1.8238647 -0.6188081 -0.6150072 -0.6063286 -0.4675304 -0.3871622 0.0351753 0.0627095 0.0703229 0.0829175 0.1154017 0.1372201 0.1569606 0.2038698 0.2242163 0.2292209 0.2407958 0.2440002 0.3959101 0.4107639 0.4853084 0.5289054 0.7099721 0.7577047 0.7811528 0.8504607 0.8668617 0.9236102 0.9390293 0.9629361 0.9749956 0.9804522 1.0073675 1.0489615 1.0892799 1.2078828 1.2786628 1.3201752 1.4101823 1.4541203 1.4586202 1.4735667 1.5598772 1.5621641 1.6323464 1.6913859 1.7095867 1.7492872 1.8180517 1.8338493 1.8730378 1.9098430 1.9436389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 779.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 272.222 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.375 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 1.09524 0.28571 0.90476 286 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587196 -3.6568256 -3.6547107 -3.6528373 -3.6472271 -3.6463535 -2.1716806 -2.1715923 -2.1712986 -2.1712719 -2.1712386 -2.1712008 -2.1706928 -2.1706683 -2.1700211 -2.1699819 -1.8235613 -0.6219848 -0.6135259 -0.6073885 -0.4533850 -0.3870130 0.0338361 0.0677856 0.0792289 0.0911832 0.1132605 0.1247763 0.1526562 0.1965368 0.2164396 0.2172403 0.2346176 0.2368333 0.3922277 0.3964034 0.4753004 0.5003108 0.7410960 0.7853111 0.7954588 0.8557573 0.8597618 0.8904561 0.9142091 0.9403986 0.9776492 1.0135298 1.0468105 1.0784048 1.1026150 1.2391072 1.2557131 1.2752265 1.4143394 1.4722426 1.4771144 1.5243904 1.5330618 1.5805931 1.6382385 1.6813571 1.7166286 1.7544776 1.8444384 1.8590501 1.9089456 1.9104902 1.9571352 1.9722271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 857.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 356.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.33333 0.90476 287 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588366 -3.6558005 -3.6557535 -3.6527433 -3.6471169 -3.6464567 -2.1716543 -2.1715734 -2.1713075 -2.1712979 -2.1712074 -2.1711926 -2.1706881 -2.1706806 -2.1700189 -2.1699744 -1.8232231 -0.6244767 -0.6120386 -0.6091179 -0.4373855 -0.3866421 0.0253117 0.0744665 0.0831120 0.1018475 0.1032750 0.1349800 0.1487112 0.1837090 0.2091376 0.2125059 0.2273056 0.2292360 0.3781072 0.3892315 0.4610832 0.4688324 0.7508150 0.7791304 0.8194717 0.8364194 0.8580344 0.8714127 0.9051085 0.9504318 0.9993289 1.0424134 1.1080889 1.1160037 1.1281357 1.2296318 1.2353830 1.2719594 1.3989168 1.4395991 1.4901394 1.5485819 1.5721246 1.6030355 1.6643761 1.6922470 1.7385323 1.7669479 1.8589169 1.8681084 1.8885367 1.9055538 1.9359776 1.9429633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 999.816 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 483.428 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.0, HORB = 0.0, DIAG = 1.3 K= 1.19048 0.38095 0.90476 288 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589568 -3.6569179 -3.6546611 -3.6526476 -3.6470050 -3.6465618 -2.1715911 -2.1715461 -2.1713404 -2.1713233 -2.1712014 -2.1711986 -2.1707026 -2.1706907 -2.1700089 -2.1699559 -1.8228810 -0.6260710 -0.6113187 -0.6107224 -0.4208921 -0.3860466 0.0167497 0.0532418 0.0980498 0.1143606 0.1162357 0.1446713 0.1459794 0.1700366 0.2042937 0.2076915 0.2194129 0.2237546 0.3640638 0.3785265 0.4381650 0.4414824 0.7402711 0.7517868 0.7924252 0.8301530 0.8553175 0.9069936 0.9261684 0.9918742 1.0231883 1.0688265 1.1153674 1.1483669 1.1694943 1.1953837 1.2674955 1.2990615 1.3522454 1.4599840 1.5050465 1.5183071 1.6119294 1.6492103 1.6811594 1.7166201 1.7340682 1.7919343 1.8137639 1.8303918 1.8699599 1.9279593 1.9540137 1.9711758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1825.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 763.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 209.575 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 1.23810 0.42857 0.90476 289 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590683 -3.6579650 -3.6536450 -3.6525587 -3.6469005 -3.6466592 -2.1715695 -2.1715331 -2.1713582 -2.1713385 -2.1712030 -2.1711952 -2.1707258 -2.1707124 -2.1700054 -2.1699100 -1.8225650 -0.6266994 -0.6138033 -0.6096871 -0.4053925 -0.3853036 0.0108408 0.0323977 0.1127138 0.1274492 0.1308895 0.1470376 0.1517262 0.1585143 0.2001611 0.2023692 0.2119082 0.2241646 0.3466367 0.3658850 0.4095828 0.4169881 0.7206296 0.7321291 0.7742842 0.8193352 0.8648970 0.9123797 0.9671186 1.0480089 1.0590554 1.0771781 1.0960425 1.1421168 1.2024966 1.2193058 1.2921165 1.3443868 1.3526932 1.4740904 1.5087594 1.5400778 1.6227548 1.6428771 1.6612090 1.6797472 1.7788273 1.7976020 1.8128166 1.8260392 1.8465119 1.9683091 1.9866208 1.9946801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 835.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 408.875 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.28571 0.47619 0.90476 290 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591618 -3.6588481 -3.6527939 -3.6524840 -3.6468129 -3.6467430 -2.1715526 -2.1715190 -2.1713969 -2.1713853 -2.1712047 -2.1712031 -2.1707292 -2.1707153 -2.1700001 -2.1699054 -1.8223022 -0.6264103 -0.6164105 -0.6089642 -0.3923632 -0.3845380 0.0082821 0.0159368 0.1260606 0.1361199 0.1377478 0.1461818 0.1571570 0.1620461 0.1905977 0.1979037 0.2161957 0.2268893 0.3273034 0.3490334 0.3827176 0.3929144 0.7053992 0.7268662 0.7666898 0.8142699 0.8737135 0.9037049 0.9687019 1.0665116 1.0914483 1.1084103 1.1210708 1.1258474 1.2306865 1.2638944 1.2752056 1.3806941 1.4329386 1.4578978 1.5341358 1.5757878 1.5851834 1.6282129 1.6325472 1.6463352 1.7657964 1.8223437 1.8291698 1.8478581 1.8714856 1.9515974 1.9684740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 778.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 423.408 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.33333 0.52381 0.90476 291 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594832 -3.6592298 -3.6524299 -3.6521802 -3.6468034 -3.6467492 -2.1715057 -2.1715003 -2.1714115 -2.1713950 -2.1712151 -2.1711809 -2.1707170 -2.1706838 -2.1699807 -2.1698853 -1.8221142 -0.6253381 -0.6189910 -0.6085261 -0.3841895 -0.3827406 0.0047127 0.0083390 0.1365976 0.1374269 0.1400712 0.1426008 0.1651875 0.1713665 0.1789309 0.2020870 0.2227633 0.2329697 0.3127693 0.3243869 0.3583465 0.3773484 0.6959115 0.7360699 0.7649611 0.8154678 0.8742755 0.8863502 0.9478118 1.0681086 1.0902747 1.1098847 1.1677022 1.1907205 1.2506172 1.2647898 1.3074023 1.4058304 1.4491145 1.4771060 1.5104865 1.5665763 1.6101777 1.6288924 1.6353988 1.6498427 1.7430649 1.8219857 1.8371870 1.8575491 1.8669586 1.9260580 1.9744765 1.9902787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 780.521 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 391.454 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.38095 0.57143 0.90476 292 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598161 -3.6592644 -3.6524012 -3.6518609 -3.6468340 -3.6467155 -2.1714837 -2.1714617 -2.1714085 -2.1713709 -2.1712084 -2.1711607 -2.1707376 -2.1707206 -2.1699651 -2.1698844 -1.8220164 -0.6236884 -0.6213778 -0.6083241 -0.3836872 -0.3780343 -0.0009511 0.0091857 0.1357046 0.1382505 0.1393086 0.1525900 0.1643755 0.1724071 0.1753483 0.2096170 0.2245822 0.2449224 0.2978765 0.3108792 0.3399896 0.3710773 0.6909837 0.7527665 0.7629632 0.8192815 0.8533241 0.8880997 0.9296427 1.0745285 1.0870482 1.1040374 1.2092061 1.2390682 1.2503402 1.2815293 1.3254524 1.4150044 1.4204622 1.4619575 1.5109060 1.5614738 1.6400723 1.6423401 1.6627493 1.6870445 1.7217629 1.7873075 1.8074292 1.8501230 1.8836826 1.9288979 1.9473407 1.9588337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 771.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 149.745 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.303 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 3.7 K= 1.00000 0.14286 0.95238 293 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587925 -3.6587660 -3.6527466 -3.6527221 -3.6474582 -3.6461397 -2.1717471 -2.1716498 -2.1712869 -2.1712741 -2.1712186 -2.1711936 -2.1706687 -2.1706114 -2.1700650 -2.1700265 -1.8242906 -0.6172424 -0.6119483 -0.6064033 -0.4871978 -0.3870622 0.0203244 0.0564122 0.0722772 0.0776590 0.1003861 0.1653810 0.1678011 0.2096063 0.2360363 0.2421644 0.2581905 0.2806360 0.3656377 0.4664893 0.4983674 0.5483242 0.6656170 0.7355737 0.7472511 0.8060448 0.8424607 0.8873447 0.9135213 0.9707941 0.9977710 1.0427904 1.0581763 1.0638811 1.1292153 1.1859800 1.2748269 1.3150188 1.3644020 1.4110555 1.4204294 1.4265998 1.5522072 1.5538657 1.6689830 1.7147398 1.7481214 1.7771878 1.7835937 1.7885424 1.8422327 1.8714983 1.9006815 1.9140875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1172.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 781.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 212.305 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.066 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.8 K= 1.04762 0.19048 0.95238 294 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588483 -3.6581566 -3.6533600 -3.6526793 -3.6473943 -3.6461989 -2.1717321 -2.1716213 -2.1712920 -2.1712647 -2.1712344 -2.1712037 -2.1706434 -2.1706158 -2.1700505 -2.1700192 -1.8240736 -0.6161064 -0.6152157 -0.6066522 -0.4776545 -0.3867540 0.0285482 0.0628011 0.0656911 0.0815696 0.1075193 0.1511068 0.1639710 0.2071303 0.2304447 0.2409714 0.2418731 0.2623799 0.3775067 0.4361267 0.4929576 0.5318949 0.6941314 0.7529991 0.7718611 0.8265192 0.8655441 0.9089761 0.9282519 0.9500369 0.9819335 0.9964285 1.0244201 1.0678916 1.1091357 1.1886989 1.2802907 1.3152504 1.3946437 1.4433674 1.4514438 1.4564764 1.5406819 1.5776534 1.6451599 1.6698167 1.7298786 1.7657908 1.8037998 1.8157294 1.8512579 1.8951937 1.8980473 1.9980340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1682.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 841.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 278.811 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.684 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 1.09524 0.23810 0.95238 295 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589435 -3.6572948 -3.6542320 -3.6526050 -3.6473061 -3.6462810 -2.1717161 -2.1716059 -2.1713086 -2.1712639 -2.1712557 -2.1712023 -2.1707074 -2.1706551 -2.1700454 -2.1700205 -1.8237745 -0.6185338 -0.6146101 -0.6077681 -0.4644567 -0.3861686 0.0341549 0.0621202 0.0729555 0.0889567 0.1161165 0.1280375 0.1598731 0.2023770 0.2231722 0.2246906 0.2395828 0.2495987 0.3791169 0.4114582 0.4846128 0.5025922 0.7316794 0.7863128 0.7925915 0.8465350 0.8544641 0.9022498 0.9152761 0.9632440 0.9665032 0.9881624 1.0151132 1.0858226 1.1140964 1.2061836 1.2657116 1.2805545 1.4183101 1.4766327 1.4901078 1.5101673 1.5338618 1.5656864 1.6456880 1.6647758 1.6740378 1.7679133 1.8263939 1.8489258 1.8788013 1.9003460 1.9662810 1.9776046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 816.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 371.816 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.28571 0.95238 296 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590563 -3.6562702 -3.6552723 -3.6525160 -3.6472006 -3.6463774 -2.1716821 -2.1715789 -2.1713129 -2.1712907 -2.1712207 -2.1711965 -2.1707106 -2.1706760 -2.1700297 -2.1700077 -1.8234211 -0.6214496 -0.6129945 -0.6095347 -0.4486885 -0.3852277 0.0288815 0.0718736 0.0830051 0.0986295 0.1033931 0.1261095 0.1555889 0.1921945 0.2154135 0.2168586 0.2341944 0.2378507 0.3742264 0.3916573 0.4712225 0.4727945 0.7557581 0.7913391 0.8268467 0.8383919 0.8534968 0.8654856 0.8851266 0.9646381 0.9958028 1.0365565 1.0532402 1.1119401 1.1322339 1.2260093 1.2320865 1.2512732 1.4206986 1.4498306 1.4987518 1.5638352 1.5699053 1.5968836 1.6413849 1.6680477 1.6861796 1.7698373 1.8567387 1.8738350 1.8873713 1.9130340 1.9308746 1.9573563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1368.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 746.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 214.712 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 1.19048 0.33333 0.95238 297 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591770 -3.6563892 -3.6551770 -3.6524207 -3.6470878 -3.6464814 -2.1716170 -2.1715543 -2.1713162 -2.1713045 -2.1711949 -2.1711836 -2.1707042 -2.1706730 -2.1700147 -2.1699591 -1.8230461 -0.6236786 -0.6117325 -0.6114550 -0.4316214 -0.3839234 0.0193930 0.0680259 0.0877689 0.1065572 0.1101553 0.1370633 0.1519964 0.1792027 0.2087143 0.2120937 0.2255095 0.2287931 0.3665220 0.3734409 0.4430871 0.4543867 0.7531336 0.7635261 0.8024086 0.8301582 0.8416681 0.8907412 0.9162458 0.9977733 1.0228322 1.0665284 1.1082844 1.1392050 1.1583964 1.2120596 1.2209141 1.2563993 1.3669530 1.4622942 1.5212518 1.5330500 1.6119770 1.6590131 1.6794978 1.6928145 1.7113866 1.7748698 1.8547410 1.8718410 1.8758678 1.8977830 1.9201838 1.9440238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2180.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 760.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.980 109.575 Mflops Seclr4(Backtransform (CPU)) : 0.130 63.905 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 4.6 K= 1.23810 0.38095 0.95238 298 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592952 -3.6574847 -3.6541120 -3.6523272 -3.6469782 -3.6465846 -2.1715706 -2.1715241 -2.1713481 -2.1713409 -2.1711995 -2.1711859 -2.1707166 -2.1706888 -2.1700068 -2.1699478 -1.8226829 -0.6250712 -0.6141547 -0.6101506 -0.4147057 -0.3823527 0.0110899 0.0439086 0.1036992 0.1226422 0.1233479 0.1478942 0.1508726 0.1669193 0.2040166 0.2046658 0.2150913 0.2255492 0.3531878 0.3579957 0.4174031 0.4294714 0.7214370 0.7466534 0.7783946 0.8139961 0.8541771 0.9016834 0.9721021 1.0481425 1.0522779 1.0872372 1.1042298 1.1640778 1.1875580 1.1980773 1.2693687 1.2784786 1.3335349 1.4896152 1.5003002 1.5496960 1.6321566 1.6654699 1.7047343 1.7220061 1.7642940 1.7884919 1.8125325 1.8194339 1.8373491 1.9272801 1.9580820 1.9772524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 828.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 256.879 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 1.28571 0.42857 0.95238 299 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594001 -3.6584635 -3.6531693 -3.6522452 -3.6468811 -3.6466756 -2.1715523 -2.1715103 -2.1713865 -2.1713631 -2.1712118 -2.1711912 -2.1707235 -2.1707126 -2.1699988 -2.1699042 -1.8223634 -0.6256076 -0.6166251 -0.6091591 -0.3994972 -0.3807152 0.0057185 0.0234858 0.1182101 0.1337052 0.1353800 0.1535299 0.1577179 0.1616972 0.1950668 0.1976621 0.2118997 0.2261781 0.3308466 0.3484135 0.3923273 0.3996156 0.6984915 0.7366501 0.7660381 0.8041171 0.8669769 0.9047119 0.9829083 1.0857540 1.0952750 1.1075015 1.1106002 1.1416170 1.2221797 1.2362839 1.2576254 1.3563886 1.3625733 1.4637377 1.5384172 1.5846939 1.6128062 1.6475868 1.6811178 1.6905849 1.7864703 1.8064791 1.8097736 1.8310925 1.8527770 1.9540752 1.9734614 1.9884144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1817.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 743.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 212.737 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 1.33333 0.47619 0.95238 300 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594828 -3.6592305 -3.6524289 -3.6521813 -3.6468041 -3.6467475 -2.1715110 -2.1714938 -2.1713984 -2.1713939 -2.1712024 -2.1711916 -2.1707227 -2.1706898 -2.1699912 -2.1698708 -1.8221143 -0.6253616 -0.6189948 -0.6084926 -0.3874746 -0.3792674 0.0034489 0.0083436 0.1314119 0.1385202 0.1397975 0.1469699 0.1678946 0.1737090 0.1843440 0.1948400 0.2183984 0.2292038 0.3104888 0.3326874 0.3673114 0.3730718 0.6874845 0.7369412 0.7627855 0.8006801 0.8779643 0.8911076 0.9595552 1.0880457 1.1011091 1.1201384 1.1655964 1.1728542 1.2368457 1.2546468 1.2870393 1.3978216 1.4433684 1.4576650 1.5314706 1.6095112 1.6226260 1.6282395 1.6351877 1.6530443 1.7611609 1.8126440 1.8237604 1.8595645 1.9134888 1.9328400 1.9484618 1.9859730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 724.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 310.085 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.38095 0.52381 0.95238 301 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597204 -3.6595357 -3.6521393 -3.6519585 -3.6467940 -3.6467541 -2.1714761 -2.1714702 -2.1714090 -2.1713864 -2.1712004 -2.1711604 -2.1707161 -2.1706992 -2.1699560 -2.1698715 -1.8219563 -0.6244615 -0.6211447 -0.6081189 -0.3798640 -0.3782044 -0.0009201 0.0032117 0.1395857 0.1408616 0.1420511 0.1444696 0.1700172 0.1730986 0.1795240 0.2091184 0.2239580 0.2389898 0.2981134 0.3049165 0.3459892 0.3603913 0.6822345 0.7485642 0.7624843 0.8032870 0.8664013 0.8858076 0.9344830 1.0920294 1.1039856 1.1133668 1.1958361 1.2209494 1.2425899 1.2813803 1.3340540 1.4224111 1.4525567 1.4773006 1.5311956 1.5624230 1.6241475 1.6413058 1.6480747 1.6640950 1.7335604 1.8028257 1.8439999 1.8553328 1.8817354 1.9316401 1.9622522 1.9733190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2171.071 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 794.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 224.981 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 1.42857 0.57143 0.95238 302 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598893 -3.6595543 -3.6521255 -3.6517967 -3.6468103 -3.6467377 -2.1714701 -2.1714603 -2.1714350 -2.1713917 -2.1712111 -2.1711631 -2.1707268 -2.1707196 -2.1699617 -2.1698849 -1.8219022 -0.6232436 -0.6227744 -0.6080002 -0.3781041 -0.3769762 -0.0040339 0.0033970 0.1400044 0.1403753 0.1411131 0.1553139 0.1588770 0.1714543 0.1843311 0.2146886 0.2249277 0.2550241 0.2815013 0.2960571 0.3364243 0.3574040 0.6804845 0.7583891 0.7615978 0.8056867 0.8525958 0.8886768 0.9236957 1.0974988 1.1007653 1.1114521 1.2047748 1.2386198 1.2432257 1.3036377 1.3569876 1.4322233 1.4426613 1.4745391 1.5062715 1.5797026 1.6348787 1.6431566 1.6583695 1.6669179 1.7271753 1.7918914 1.8165878 1.8842807 1.8892395 1.9199852 1.9330790 1.9497077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1510.280 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 805.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 203.920 Mflops Seclr4(Backtransform (CPU)) : 0.040 222.411 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 2.9 K= 1.00000 0.09524 1.00000 303 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6589662 -3.6589555 -3.6525546 -3.6525442 -3.6475006 -3.6461016 -2.1717583 -2.1716304 -2.1713027 -2.1712833 -2.1712151 -2.1712112 -2.1706450 -2.1706235 -2.1700814 -2.1700361 -1.8244363 -0.6180050 -0.6092221 -0.6066176 -0.4935875 -0.3872299 0.0142144 0.0521501 0.0760425 0.0778857 0.0946225 0.1714760 0.1722005 0.2112088 0.2397571 0.2416768 0.2706693 0.3041309 0.3490029 0.5010966 0.5018517 0.5508177 0.6501373 0.7155908 0.7291145 0.7942044 0.8024165 0.8907179 0.9041564 0.9780625 1.0088341 1.0752486 1.0818472 1.0890501 1.1542555 1.1964884 1.2607649 1.2813397 1.3536749 1.3951275 1.3963964 1.4004040 1.5004249 1.5917650 1.6986884 1.7264544 1.7560069 1.7623701 1.7904710 1.7922201 1.8463795 1.8486793 1.8874907 1.9175905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 852.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 316.036 Mflops Seclr4(Backtransform (CPU)) : 0.040 220.544 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 1.04762 0.14286 1.00000 304 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590133 -3.6584803 -3.6530305 -3.6525078 -3.6474505 -3.6461463 -2.1717461 -2.1716598 -2.1712837 -2.1712705 -2.1712216 -2.1712023 -2.1706743 -2.1706166 -2.1700689 -2.1700228 -1.8242591 -0.6170706 -0.6119153 -0.6069390 -0.4860353 -0.3868226 0.0212838 0.0574253 0.0689785 0.0812134 0.1006548 0.1613776 0.1694123 0.2095570 0.2354601 0.2419408 0.2534293 0.2849542 0.3599665 0.4671390 0.4982300 0.5337636 0.6793644 0.7469922 0.7486866 0.8066960 0.8440638 0.8826481 0.9172625 0.9709341 0.9922744 1.0211305 1.0455132 1.0907019 1.1311567 1.1871168 1.2727599 1.2977689 1.3777680 1.4223231 1.4297080 1.4325980 1.5476182 1.5547743 1.6668089 1.6925466 1.7610564 1.7679278 1.7794359 1.7998104 1.8497964 1.8594963 1.9088672 1.9407871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1697.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 792.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 262.542 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.923 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 1.09524 0.19048 1.00000 305 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590955 -3.6577302 -3.6537876 -3.6524427 -3.6473735 -3.6462180 -2.1717173 -2.1716148 -2.1713030 -2.1712838 -2.1712480 -2.1711979 -2.1707101 -2.1706515 -2.1700637 -2.1700246 -1.8239826 -0.6156753 -0.6150472 -0.6081277 -0.4742792 -0.3860534 0.0300982 0.0617109 0.0661504 0.0875467 0.1083089 0.1422869 0.1656124 0.2065648 0.2290268 0.2340958 0.2411544 0.2687017 0.3625399 0.4373756 0.4917579 0.5033306 0.7197145 0.7776423 0.7841282 0.8261921 0.8581858 0.9078456 0.9228796 0.9296263 0.9803789 0.9849022 1.0190870 1.1025230 1.1208430 1.1926966 1.2695850 1.2761271 1.4114980 1.4667492 1.4792950 1.4938230 1.5444693 1.5471451 1.6281175 1.6636439 1.6968376 1.7891127 1.7915770 1.8295128 1.8607868 1.9105625 1.9133148 1.9902074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 813.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 264.754 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 1.14286 0.23810 1.00000 306 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591998 -3.6567754 -3.6547545 -3.6523612 -3.6472751 -3.6463066 -2.1716989 -2.1715652 -2.1713032 -2.1712695 -2.1712295 -2.1711881 -2.1707068 -2.1706885 -2.1700333 -2.1700201 -1.8236329 -0.6181373 -0.6140232 -0.6099539 -0.4593159 -0.3848362 0.0315447 0.0638983 0.0780136 0.0961288 0.1163495 0.1176274 0.1611585 0.1994786 0.2213990 0.2222619 0.2378862 0.2523228 0.3599160 0.4120743 0.4724330 0.4816543 0.7510217 0.7979118 0.8324186 0.8405640 0.8449059 0.8753096 0.8762399 0.9724126 0.9833050 1.0034351 1.0296854 1.1198049 1.1295245 1.2030941 1.2364566 1.2574745 1.4357929 1.4687843 1.5044047 1.5537687 1.5627775 1.5753787 1.6324516 1.6372252 1.6660862 1.7843309 1.8106912 1.8467610 1.8810777 1.9144422 1.9549931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 875.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.560 127.915 Mflops Seclr4(Backtransform (CPU)) : 0.050 171.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 4.0 K= 1.19048 0.28571 1.00000 307 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593206 -3.6558468 -3.6557066 -3.6522689 -3.6471648 -3.6464092 -2.1716543 -2.1715620 -2.1713308 -2.1713076 -2.1712006 -2.1711885 -2.1707197 -2.1706990 -2.1700236 -2.1700028 -1.8232424 -0.6208027 -0.6123381 -0.6121863 -0.4423204 -0.3831391 0.0232758 0.0776546 0.0831123 0.0977374 0.1065614 0.1285911 0.1568861 0.1878572 0.2138589 0.2175686 0.2311030 0.2366711 0.3551015 0.3888172 0.4454927 0.4662620 0.7558318 0.7900878 0.8155408 0.8324169 0.8335761 0.8685660 0.9044585 1.0079831 1.0162698 1.0600998 1.0601362 1.1403196 1.1494406 1.2034474 1.2081809 1.2419503 1.3917307 1.4672644 1.5297206 1.5628226 1.6017753 1.6391142 1.6467819 1.6675971 1.6857679 1.7730513 1.8368734 1.8415844 1.8940198 1.9246079 1.9334846 1.9568247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 853.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 301.871 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.23810 0.33333 1.00000 308 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594425 -3.6569662 -3.6546159 -3.6521736 -3.6470521 -3.6465145 -2.1715934 -2.1715322 -2.1713409 -2.1713310 -2.1711946 -2.1711849 -2.1707157 -2.1707044 -2.1700169 -2.1699870 -1.8228465 -0.6228070 -0.6146024 -0.6108113 -0.4246533 -0.3810351 0.0136096 0.0576546 0.0942252 0.1134717 0.1181645 0.1409935 0.1542029 0.1756680 0.2079268 0.2109482 0.2210326 0.2268026 0.3498045 0.3645699 0.4230025 0.4435537 0.7278214 0.7644757 0.7862438 0.8112546 0.8472668 0.8834338 0.9692332 1.0455458 1.0554280 1.0891134 1.1005797 1.1600230 1.1737090 1.1978194 1.2225710 1.2370071 1.3379607 1.5004446 1.5122740 1.5626776 1.6243842 1.6874604 1.6920713 1.7183959 1.7301118 1.7676315 1.8169180 1.8653178 1.8705656 1.8776217 1.9459538 1.9474831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1591.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 726.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 259.113 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 1.28571 0.38095 1.00000 309 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6595562 -3.6580157 -3.6536016 -3.6520857 -3.6469474 -3.6466121 -2.1715652 -2.1714999 -2.1713855 -2.1713611 -2.1712065 -2.1711961 -2.1707314 -2.1707237 -2.1700056 -2.1699341 -1.8224802 -0.6240626 -0.6170035 -0.6095702 -0.4078509 -0.3787299 0.0059512 0.0337117 0.1098571 0.1293530 0.1301698 0.1541544 0.1566721 0.1654770 0.1987159 0.2036187 0.2109681 0.2252118 0.3390806 0.3445281 0.4013081 0.4130940 0.6979097 0.7487158 0.7679533 0.7976461 0.8630125 0.8959174 0.9979285 1.0805711 1.0978885 1.1085648 1.1156640 1.1601410 1.2047017 1.2101196 1.2418397 1.2928541 1.3256765 1.4766873 1.5396626 1.5967829 1.6269734 1.6626149 1.7188786 1.7367886 1.7813601 1.7896707 1.8119819 1.8305550 1.8312575 1.9022883 1.9628575 1.9729827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 730.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 334.360 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.33333 0.42857 1.00000 310 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596512 -3.6588999 -3.6527519 -3.6520115 -3.6468592 -3.6466935 -2.1715000 -2.1714822 -2.1713939 -2.1713753 -2.1712136 -2.1711921 -2.1707296 -2.1707253 -2.1699929 -2.1698778 -1.8221749 -0.6245922 -0.6192240 -0.6086675 -0.3935101 -0.3765366 0.0013296 0.0147295 0.1237414 0.1375273 0.1376407 0.1546885 0.1667692 0.1744573 0.1882681 0.1930141 0.2124450 0.2264223 0.3146215 0.3379394 0.3775490 0.3784399 0.6817944 0.7415409 0.7621640 0.7893857 0.8762743 0.8964088 0.9751408 1.1016198 1.1119644 1.1287025 1.1475920 1.1736480 1.2154382 1.2562512 1.2594560 1.3604102 1.3804140 1.4551510 1.5628043 1.6116838 1.6346115 1.6447579 1.6924887 1.6930303 1.7767423 1.7834799 1.7974749 1.8632760 1.9042986 1.9316902 1.9597643 1.9630187 1.9752945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 740.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 214.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 1.38095 0.47619 1.00000 311 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597208 -3.6595361 -3.6521388 -3.6519571 -3.6467946 -3.6467534 -2.1714770 -2.1714644 -2.1714024 -2.1713919 -2.1711888 -2.1711881 -2.1707109 -2.1706607 -2.1699807 -2.1698561 -1.8219563 -0.6244805 -0.6211446 -0.6080967 -0.3830720 -0.3748106 -0.0005445 0.0016784 0.1363894 0.1397561 0.1413951 0.1486865 0.1717638 0.1746168 0.1871355 0.2039077 0.2198424 0.2305277 0.2946826 0.3200951 0.3532143 0.3542534 0.6752625 0.7458886 0.7622602 0.7882626 0.8760073 0.8907720 0.9444965 1.1022509 1.1209414 1.1224898 1.1837376 1.1946081 1.2313368 1.2887925 1.3219853 1.4040066 1.4467332 1.4751376 1.5330661 1.6166937 1.6216695 1.6367080 1.6528746 1.6672649 1.7544058 1.7946274 1.8154213 1.8839420 1.8911495 1.9396155 1.9564574 1.9812631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1333.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.540 125.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 304.775 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 4.1 K= 1.42857 0.52381 1.00000 312 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598694 -3.6597570 -3.6519293 -3.6518206 -3.6467847 -3.6467607 -2.1714658 -2.1714608 -2.1714088 -2.1714008 -2.1711868 -2.1711598 -2.1707649 -2.1707048 -2.1699700 -2.1698694 -1.8218424 -0.6238288 -0.6226889 -0.6078244 -0.3775871 -0.3738590 -0.0049569 -0.0008956 0.1409368 0.1424668 0.1454107 0.1485814 0.1613131 0.1694411 0.1939397 0.2182827 0.2247433 0.2498198 0.2839116 0.2858174 0.3384345 0.3465969 0.6727503 0.7565133 0.7622841 0.7922155 0.8573405 0.8954793 0.9239858 1.1062619 1.1149815 1.1275073 1.1853915 1.2183851 1.2371662 1.3267773 1.3722592 1.4338321 1.4720412 1.4898222 1.5340991 1.5697310 1.6114962 1.6400564 1.6448342 1.6462027 1.7465060 1.7848090 1.8651368 1.8731900 1.9092616 1.9144782 1.9503465 1.9548023 1.9896616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 816.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 397.681 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.19048 0.19048 0.19048 313 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593664 -3.6567601 -3.6547702 -3.6521958 -3.6472911 -3.6462895 -2.1717082 -2.1715874 -2.1712895 -2.1712616 -2.1712491 -2.1711710 -2.1707104 -2.1706624 -2.1700377 -2.1699637 -1.8236576 -0.6154823 -0.6142935 -0.6121656 -0.4607268 -0.3847672 0.0310321 0.0618848 0.0781263 0.0991466 0.1141512 0.1175778 0.1628147 0.2009830 0.2231872 0.2247545 0.2408763 0.2621422 0.3419436 0.4327706 0.4488619 0.4795964 0.7576099 0.7974846 0.8111866 0.8430345 0.8484849 0.8782220 0.9014772 0.9464755 0.9810708 1.0275852 1.0333750 1.1229390 1.1324492 1.2000993 1.2218371 1.2580323 1.4494162 1.4646072 1.5303789 1.5386525 1.5501584 1.5882949 1.6072416 1.6274182 1.6833883 1.7635131 1.7772941 1.8012850 1.8763058 1.9839316 1.9949586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 784.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 454.079 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.23810 0.23810 0.19048 314 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594866 -3.6558625 -3.6556905 -3.6521038 -3.6471809 -3.6463928 -2.1716481 -2.1715458 -2.1713269 -2.1712905 -2.1712187 -2.1711860 -2.1707190 -2.1706592 -2.1700332 -2.1699426 -1.8232491 -0.6181215 -0.6146055 -0.6125404 -0.4436298 -0.3823843 0.0229164 0.0759482 0.0881492 0.0937305 0.1090784 0.1257928 0.1582157 0.1898825 0.2155857 0.2217092 0.2333318 0.2399499 0.3409254 0.3983178 0.4331038 0.4630464 0.7515031 0.7942254 0.8036734 0.8195430 0.8531634 0.8626549 0.9372640 1.0121534 1.0140585 1.0596845 1.0696574 1.1296939 1.1558585 1.1646307 1.2224337 1.2403586 1.4034611 1.4927027 1.5498078 1.5627464 1.5816065 1.5944338 1.6488481 1.6675206 1.7200308 1.7494463 1.7902319 1.8072202 1.8659973 1.9744375 1.9832000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1564.329 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 821.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 374.369 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.28571 0.28571 0.19048 315 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596102 -3.6569829 -3.6546001 -3.6520096 -3.6470676 -3.6464971 -2.1716191 -2.1715314 -2.1713342 -2.1713124 -2.1711961 -2.1711840 -2.1707169 -2.1706599 -2.1700154 -2.1699300 -1.8228348 -0.6202824 -0.6170887 -0.6109039 -0.4257116 -0.3796246 0.0129730 0.0595651 0.0930849 0.1119025 0.1197275 0.1398238 0.1554839 0.1783717 0.2093658 0.2163954 0.2218226 0.2255138 0.3393325 0.3661408 0.4172009 0.4397810 0.7209457 0.7745292 0.7837867 0.7946386 0.8672591 0.8721104 0.9956341 1.0420140 1.0713635 1.0928282 1.1237105 1.1285557 1.1636162 1.1887465 1.2250895 1.2264177 1.3500362 1.5093382 1.5428057 1.5790595 1.6039228 1.6442376 1.6896965 1.7233197 1.7370150 1.7758028 1.7778595 1.8285612 1.8819793 1.9369768 1.9431085 1.9731633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 924.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 379.274 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.33333 0.19048 316 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597240 -3.6580336 -3.6535865 -3.6519222 -3.6469630 -3.6465955 -2.1715506 -2.1715056 -2.1713960 -2.1713647 -2.1712083 -2.1711878 -2.1707344 -2.1707237 -2.1700007 -2.1699281 -1.8224512 -0.6218293 -0.6193953 -0.6095671 -0.4085017 -0.3767394 0.0046955 0.0345079 0.1091654 0.1291093 0.1297709 0.1550970 0.1594127 0.1681385 0.1980819 0.2062551 0.2131756 0.2228380 0.3362461 0.3378907 0.3967995 0.4095347 0.6934794 0.7550959 0.7666289 0.7838175 0.8809588 0.8874050 0.9981854 1.0812032 1.1051048 1.1065357 1.1634999 1.1647813 1.1859673 1.2222280 1.2248329 1.2720450 1.3236570 1.4763280 1.5873084 1.5974766 1.6332961 1.6695324 1.6900749 1.7202121 1.7314796 1.8308685 1.8312174 1.8466299 1.8758551 1.8871177 1.9030171 1.9695452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1577.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 828.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 401.665 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.38095 0.38095 0.19048 317 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598215 -3.6589171 -3.6527376 -3.6518486 -3.6468740 -3.6466787 -2.1715130 -2.1714712 -2.1714359 -2.1713725 -2.1712006 -2.1711971 -2.1707622 -2.1707315 -2.1699781 -2.1699152 -1.8221314 -0.6228068 -0.6213248 -0.6085882 -0.3936765 -0.3740509 -0.0008023 0.0146181 0.1230424 0.1373073 0.1375442 0.1598927 0.1693843 0.1757319 0.1830119 0.2041989 0.2080363 0.2240016 0.3096177 0.3362197 0.3661534 0.3789744 0.6786094 0.7417973 0.7656882 0.7747258 0.8922034 0.8929650 0.9681287 1.0967507 1.1210799 1.1319307 1.1660181 1.1768742 1.2208846 1.2675786 1.2848802 1.3293418 1.3534531 1.4599873 1.5810694 1.6262283 1.6412062 1.6754500 1.6950542 1.7236687 1.7280075 1.7490896 1.8268656 1.8827520 1.9030234 1.9084827 1.9281762 1.9737361 1.9958916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.2 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 934.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 379.226 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.723 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.9, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.42857 0.19048 318 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598912 -3.6595546 -3.6521247 -3.6517961 -3.6468102 -3.6467382 -2.1714891 -2.1714630 -2.1714384 -2.1713995 -2.1712034 -2.1711837 -2.1707279 -2.1707219 -2.1699739 -2.1698953 -1.8219023 -0.6233390 -0.6227105 -0.6079647 -0.3828766 -0.3718667 -0.0035908 0.0008938 0.1352842 0.1400501 0.1420254 0.1541330 0.1695457 0.1708163 0.1967973 0.2151112 0.2153251 0.2249369 0.2864653 0.3269053 0.3351582 0.3539410 0.6733578 0.7410588 0.7683526 0.7691363 0.8832456 0.9025117 0.9407387 1.0995260 1.1208104 1.1520276 1.1657996 1.1799528 1.2362495 1.3410472 1.3556826 1.3594240 1.4432750 1.4628577 1.5635530 1.6185721 1.6318152 1.6411775 1.6500126 1.6851662 1.7314866 1.7854890 1.8103179 1.8818561 1.9069030 1.9336736 1.9690989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 736.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 375.934 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.47619 0.19048 319 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599277 -3.6598883 -3.6518065 -3.6517681 -3.6467762 -3.6467681 -2.1714689 -2.1714591 -2.1714134 -2.1714054 -2.1711814 -2.1711730 -2.1707643 -2.1707580 -2.1699765 -2.1698848 -1.8217829 -0.6235631 -0.6234337 -0.6076648 -0.3773532 -0.3704767 -0.0061034 -0.0045426 0.1418049 0.1437680 0.1469473 0.1511714 0.1588090 0.1641312 0.2079048 0.2237993 0.2254660 0.2472153 0.2702094 0.2866255 0.3346063 0.3380096 0.6718773 0.7518214 0.7650908 0.7651934 0.8761845 0.9080174 0.9211557 1.1039463 1.1166624 1.1538984 1.1674061 1.1988866 1.2262072 1.3793105 1.4003122 1.4291880 1.4910274 1.5311398 1.5529129 1.5678616 1.5697324 1.6128725 1.6264221 1.6294374 1.7244444 1.8223461 1.8713188 1.9037196 1.9077251 1.9476882 1.9641998 1.9676904 1.9914145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 996.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 477.154 Mflops Seclr4(Backtransform (CPU)) : 0.040 224.914 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.00000 1.00000 0.19048 320 MATRIX SIZE 717 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591078 -3.6591078 -3.6523987 -3.6523987 -3.6475340 -3.6460702 -2.1717969 -2.1716623 -2.1712796 -2.1712796 -2.1712035 -2.1712035 -2.1706476 -2.1706330 -2.1700889 -2.1700284 -1.8245610 -0.6190324 -0.6067992 -0.6067992 -0.4975010 -0.3889526 0.0102887 0.0481768 0.0793192 0.0793192 0.0886704 0.1758556 0.1758556 0.2122648 0.2427994 0.2438930 0.2870397 0.3294583 0.3294583 0.4887241 0.5526045 0.5526045 0.6336190 0.6799138 0.7091133 0.7743683 0.7989635 0.8977620 0.8977620 0.9706272 1.0194690 1.0929463 1.0929463 1.1319931 1.2001413 1.2001413 1.2223669 1.2878740 1.3710417 1.3710417 1.3810562 1.3813537 1.4320030 1.6422253 1.7061618 1.7075602 1.7075602 1.7271890 1.7400454 1.8178521 1.8178521 1.9200870 1.9200870 1.9371198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1619.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1000.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 390.883 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.23810 0.19048 0.23810 321 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593842 -3.6562383 -3.6553028 -3.6521918 -3.6472329 -3.6463448 -2.1716668 -2.1715541 -2.1713080 -2.1712788 -2.1712321 -2.1711790 -2.1707094 -2.1706627 -2.1700374 -2.1699486 -1.8234524 -0.6177442 -0.6134573 -0.6125151 -0.4516528 -0.3841350 0.0280828 0.0681872 0.0856031 0.1026967 0.1034304 0.1206275 0.1594076 0.1952105 0.2188615 0.2215639 0.2388440 0.2486139 0.3458771 0.4106423 0.4465373 0.4698294 0.7592285 0.7869906 0.8112487 0.8347644 0.8542563 0.8813084 0.9073496 0.9823001 0.9921351 1.0374244 1.0481922 1.1345219 1.1360966 1.1807886 1.2285649 1.2491726 1.4413016 1.4580153 1.5375449 1.5529000 1.5724005 1.5870294 1.6273372 1.6317432 1.6991567 1.7559651 1.7812942 1.8156618 1.8712187 1.9831762 1.9995988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 801.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 377.597 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.318 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.28571 0.23810 0.23810 322 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595063 -3.6564212 -3.6551454 -3.6520977 -3.6471198 -3.6464484 -2.1716381 -2.1715319 -2.1713285 -2.1712975 -2.1711935 -2.1711796 -2.1707047 -2.1706797 -2.1700103 -2.1699443 -1.8230409 -0.6201707 -0.6149754 -0.6117045 -0.4341481 -0.3815793 0.0183460 0.0726710 0.0851384 0.1030475 0.1137370 0.1332067 0.1554487 0.1834006 0.2117947 0.2182532 0.2275073 0.2328786 0.3433369 0.3807042 0.4283399 0.4499904 0.7378596 0.7785711 0.7980995 0.8042385 0.8629583 0.8767260 0.9614864 1.0179705 1.0518432 1.0686582 1.0845324 1.1348350 1.1654692 1.1726931 1.2283890 1.2345517 1.3842034 1.4961980 1.5326183 1.5642136 1.5918183 1.6253973 1.6656472 1.6898505 1.7219273 1.7570979 1.8104896 1.8177174 1.8657740 1.9569647 1.9660926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 955.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 380.918 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.28571 0.23810 323 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596270 -3.6575192 -3.6540823 -3.6520060 -3.6470098 -3.6465522 -2.1715931 -2.1715148 -2.1713632 -2.1713534 -2.1712063 -2.1711848 -2.1707196 -2.1707135 -2.1700049 -2.1699392 -1.8226422 -0.6219863 -0.6173912 -0.6102087 -0.4165253 -0.3788267 0.0091022 0.0461997 0.1019083 0.1211255 0.1245940 0.1476419 0.1547805 0.1722706 0.2049006 0.2070191 0.2208615 0.2234686 0.3406551 0.3511982 0.4086921 0.4239898 0.7089891 0.7629367 0.7732423 0.7887151 0.8754647 0.8899406 0.9971093 1.0536579 1.0816756 1.1021227 1.1245720 1.1378402 1.1981623 1.2114351 1.2270626 1.2483747 1.3423355 1.4883741 1.5472711 1.5985369 1.6079121 1.6527206 1.6913020 1.7224800 1.7346393 1.7846512 1.8088515 1.8584793 1.8786044 1.9022550 1.9223296 1.9825342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.2 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 684.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 469.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 374.369 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.6, HORB = 0.0, DIAG = 2.0 K= 0.38095 0.33333 0.23810 324 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597330 -3.6584965 -3.6531399 -3.6519242 -3.6469116 -3.6466434 -2.1715252 -2.1714908 -2.1714027 -2.1713670 -2.1711950 -2.1711853 -2.1707358 -2.1707241 -2.1699825 -2.1699120 -1.8222907 -0.6231565 -0.6195750 -0.6090549 -0.4003993 -0.3761470 0.0022497 0.0238717 0.1169163 0.1338893 0.1345521 0.1600605 0.1631908 0.1661081 0.1893477 0.2047678 0.2111587 0.2241910 0.3234966 0.3380110 0.3820894 0.3946008 0.6888213 0.7447326 0.7661461 0.7794810 0.8867196 0.8994293 0.9781078 1.0835250 1.1064005 1.1168280 1.1555135 1.1820707 1.2006884 1.2444135 1.2595531 1.3169203 1.3350770 1.4668683 1.5749749 1.6173736 1.6318727 1.6576115 1.6907080 1.7180311 1.7327917 1.7773242 1.8417274 1.8592178 1.8838008 1.9130744 1.9246488 1.9782160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 999.816 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 379.241 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.38095 0.23810 325 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598172 -3.6592664 -3.6524010 -3.6518605 -3.6468351 -3.6467158 -2.1714975 -2.1714721 -2.1714383 -2.1713978 -2.1712005 -2.1711974 -2.1707372 -2.1707078 -2.1699775 -2.1698972 -1.8220165 -0.6237470 -0.6213694 -0.6082652 -0.3874872 -0.3738010 -0.0017709 0.0071978 0.1298813 0.1389709 0.1399740 0.1549663 0.1720032 0.1761832 0.1844536 0.2040557 0.2144435 0.2257247 0.2989199 0.3328855 0.3498427 0.3670143 0.6798460 0.7359218 0.7672285 0.7740634 0.8923336 0.8981476 0.9521034 1.0866575 1.1195024 1.1427702 1.1592365 1.1885002 1.2314192 1.2987235 1.3086272 1.3598058 1.4062468 1.4644034 1.5690474 1.6144632 1.6314551 1.6568000 1.6764878 1.6942471 1.7267370 1.7580616 1.8266568 1.8771258 1.9190618 1.9284758 1.9590239 1.9788706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 782.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 405.567 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.47619 0.42857 0.23810 326 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598711 -3.6597572 -3.6519308 -3.6518190 -3.6467853 -3.6467619 -2.1714774 -2.1714662 -2.1714355 -2.1714106 -2.1711963 -2.1711802 -2.1707500 -2.1707307 -2.1699809 -2.1699034 -1.8218425 -0.6238455 -0.6226825 -0.6078140 -0.3793908 -0.3719384 -0.0034906 -0.0030670 0.1409362 0.1417704 0.1427646 0.1504502 0.1652196 0.1679477 0.1997732 0.2192212 0.2224584 0.2342603 0.2797127 0.3045172 0.3386310 0.3449334 0.6771397 0.7395919 0.7643936 0.7723996 0.8845709 0.9036016 0.9300907 1.0924120 1.1169918 1.1536451 1.1612699 1.1983473 1.2343315 1.3548362 1.3710678 1.4088369 1.4727154 1.4978003 1.5462298 1.5935030 1.5997700 1.6210976 1.6357299 1.6576189 1.7220440 1.8192178 1.8279504 1.8934727 1.9050165 1.9441394 1.9758638 1.9844446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 749.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 372.813 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.882 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.47619 0.23810 327 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599263 -3.6598898 -3.6518055 -3.6517689 -3.6467765 -3.6467685 -2.1714673 -2.1714620 -2.1714304 -2.1713964 -2.1711986 -2.1711883 -2.1707802 -2.1707281 -2.1699898 -2.1698934 -1.8217829 -0.6235010 -0.6234926 -0.6076683 -0.3768282 -0.3710408 -0.0065297 -0.0038971 0.1420216 0.1433888 0.1486150 0.1523190 0.1551531 0.1645421 0.2060294 0.2236786 0.2254412 0.2623187 0.2653049 0.2771174 0.3357668 0.3377375 0.6764861 0.7478485 0.7598044 0.7693167 0.8844927 0.9061434 0.9178454 1.0960616 1.1139678 1.1558475 1.1626182 1.2152045 1.2193003 1.3776296 1.4062403 1.4463946 1.5079647 1.5179469 1.5207218 1.5796653 1.5854065 1.5964499 1.6139070 1.6340977 1.7144840 1.8311890 1.8889686 1.8957274 1.9218198 1.9364899 1.9400331 1.9668159 1.9915961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1198.085 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 816.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 392.815 Mflops Seclr4(Backtransform (CPU)) : 0.050 176.932 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.95238 0.23810 328 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590710 -3.6590677 -3.6524376 -3.6524352 -3.6475276 -3.6460772 -2.1717682 -2.1716471 -2.1712814 -2.1712697 -2.1711940 -2.1711936 -2.1706481 -2.1706140 -2.1700850 -2.1700392 -1.8245290 -0.6190406 -0.6074170 -0.6067517 -0.4954760 -0.3895821 0.0121993 0.0488338 0.0785042 0.0786977 0.0903865 0.1747311 0.1749395 0.2119826 0.2420559 0.2455996 0.2818027 0.3225236 0.3356707 0.4804715 0.5379985 0.5521001 0.6481346 0.6889820 0.7115428 0.7826593 0.8063295 0.8960751 0.8998956 0.9692691 1.0163950 1.0679446 1.0814523 1.1329067 1.1995823 1.2020269 1.2224407 1.3060301 1.3588633 1.3769820 1.3925248 1.3984017 1.4538019 1.6139139 1.6925048 1.6948512 1.7042612 1.7183373 1.7534035 1.8106309 1.8136095 1.9111580 1.9121376 1.9646374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1441.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 823.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 384.387 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.522 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.28571 0.19048 0.28571 329 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593208 -3.6558474 -3.6557072 -3.6522689 -3.6471659 -3.6464095 -2.1716630 -2.1715598 -2.1713319 -2.1712958 -2.1712374 -2.1711911 -2.1707218 -2.1707022 -2.1700296 -2.1699746 -1.8232423 -0.6207375 -0.6125464 -0.6121488 -0.4415680 -0.3839612 0.0242485 0.0751037 0.0858201 0.0976276 0.1064300 0.1287500 0.1550476 0.1877350 0.2138610 0.2165748 0.2338633 0.2385735 0.3548764 0.3909253 0.4452044 0.4585338 0.7477849 0.7758263 0.8106981 0.8244279 0.8613220 0.8908178 0.9192716 0.9864298 1.0293479 1.0452313 1.0610750 1.1334775 1.1627201 1.1771852 1.2358282 1.2387100 1.4246569 1.4501513 1.5243748 1.5458955 1.5832208 1.6140479 1.6405718 1.6612611 1.7098740 1.7560623 1.8169425 1.8458151 1.8587014 1.9584976 1.9793919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 777.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 380.918 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.0, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.23810 0.28571 330 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594429 -3.6569664 -3.6546160 -3.6521740 -3.6470526 -3.6465137 -2.1716049 -2.1715327 -2.1713559 -2.1713193 -2.1712006 -2.1711893 -2.1707234 -2.1707087 -2.1700116 -2.1699559 -1.8228464 -0.6227576 -0.6145964 -0.6109117 -0.4241760 -0.3816124 0.0146272 0.0574393 0.0949840 0.1128030 0.1180253 0.1413674 0.1521923 0.1755045 0.2077829 0.2086994 0.2261148 0.2276739 0.3496611 0.3656182 0.4232165 0.4359157 0.7261038 0.7675277 0.7844294 0.7985743 0.8747671 0.8967271 0.9669314 1.0253397 1.0653816 1.0700977 1.0943430 1.1258829 1.1986683 1.2110007 1.2264366 1.2485176 1.3729596 1.4771303 1.5229707 1.5558992 1.6056844 1.6463159 1.6733735 1.7051508 1.7318725 1.7794019 1.8026660 1.8535715 1.8773457 1.9125042 1.9327180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 782.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 374.369 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.28571 0.28571 331 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595568 -3.6580153 -3.6536017 -3.6520851 -3.6469463 -3.6466120 -2.1715586 -2.1715006 -2.1713733 -2.1713606 -2.1711918 -2.1711845 -2.1707299 -2.1707126 -2.1699798 -2.1699249 -1.8224801 -0.6240324 -0.6169992 -0.6096195 -0.4074267 -0.3792761 0.0068319 0.0338130 0.1108486 0.1288393 0.1296828 0.1526667 0.1560339 0.1650516 0.1957095 0.2049114 0.2169501 0.2251177 0.3393660 0.3443785 0.3976553 0.4101118 0.7045547 0.7523572 0.7652364 0.7869481 0.8847061 0.9065501 0.9812257 1.0658219 1.0720276 1.1098640 1.1228317 1.1363728 1.2182385 1.2358623 1.2580919 1.2958814 1.3464547 1.4740366 1.5398155 1.5919400 1.6106919 1.6492531 1.6880198 1.7306478 1.7439180 1.7761946 1.8000091 1.8558347 1.8780848 1.9159556 1.9385045 1.9977401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 938.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 417.154 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.42857 0.33333 0.28571 332 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596527 -3.6588992 -3.6527513 -3.6520110 -3.6468583 -3.6466951 -2.1715100 -2.1714837 -2.1714134 -2.1713910 -2.1711900 -2.1711868 -2.1707245 -2.1707129 -2.1699769 -2.1699047 -1.8221749 -0.6245777 -0.6192227 -0.6086872 -0.3930001 -0.3771481 0.0018070 0.0149563 0.1247436 0.1371895 0.1376118 0.1538550 0.1670329 0.1707992 0.1835683 0.2003891 0.2150545 0.2265041 0.3145442 0.3372024 0.3686490 0.3831143 0.6910984 0.7357665 0.7664670 0.7800229 0.8916849 0.9046250 0.9630395 1.0674157 1.1156377 1.1236540 1.1439290 1.1810873 1.2188107 1.2654410 1.2873631 1.3556931 1.3842050 1.4703980 1.5607049 1.6073600 1.6171618 1.6472187 1.6663502 1.6910138 1.7325098 1.7695648 1.8482011 1.8580478 1.8961365 1.9387693 1.9531597 1.9937202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 922.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 371.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.47619 0.38095 0.28571 333 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597215 -3.6595364 -3.6521386 -3.6519575 -3.6467946 -3.6467549 -2.1714872 -2.1714688 -2.1714193 -2.1714086 -2.1711941 -2.1711884 -2.1707133 -2.1706802 -2.1699703 -2.1698890 -1.8219563 -0.6244767 -0.6211450 -0.6081012 -0.3826926 -0.3752261 -0.0006166 0.0019670 0.1371164 0.1400212 0.1410692 0.1481432 0.1716316 0.1732709 0.1862163 0.2058123 0.2209327 0.2310875 0.2943471 0.3182228 0.3496047 0.3577655 0.6859218 0.7306724 0.7663871 0.7793172 0.8923670 0.8969527 0.9430288 1.0744145 1.1161517 1.1422430 1.1587320 1.2053171 1.2317324 1.3112343 1.3249436 1.3935948 1.4621459 1.4883239 1.5392600 1.5965243 1.6095413 1.6305365 1.6455791 1.6663620 1.7210028 1.8037442 1.8323523 1.8795211 1.9049593 1.9466022 1.9583852 1.9986023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 920.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 377.634 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.42857 0.28571 334 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598702 -3.6597583 -3.6519292 -3.6518207 -3.6467871 -3.6467611 -2.1714773 -2.1714633 -2.1714403 -2.1714294 -2.1711939 -2.1711862 -2.1707730 -2.1707104 -2.1700042 -2.1699074 -1.8218425 -0.6238319 -0.6226884 -0.6078229 -0.3781016 -0.3733204 -0.0046428 -0.0013734 0.1413065 0.1421122 0.1444040 0.1494077 0.1620655 0.1684129 0.1959324 0.2184258 0.2245981 0.2460462 0.2791737 0.2934144 0.3383616 0.3465063 0.6842727 0.7357636 0.7615740 0.7782632 0.8912603 0.8998083 0.9226668 1.0828167 1.1104018 1.1494018 1.1653839 1.2155561 1.2332646 1.3472183 1.3800624 1.4344299 1.4826082 1.5000820 1.5254172 1.5648275 1.6021164 1.6228990 1.6387947 1.6485405 1.7162341 1.8220637 1.8533583 1.8662882 1.9194976 1.9362000 1.9576803 1.9689546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1472.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 821.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 436.288 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.684 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.90476 0.28571 335 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589654 -3.6589534 -3.6525545 -3.6525443 -3.6475020 -3.6461001 -2.1717478 -2.1716249 -2.1712755 -2.1712676 -2.1711971 -2.1711913 -2.1706421 -2.1706132 -2.1700818 -2.1700258 -1.8244360 -0.6187089 -0.6091752 -0.6066158 -0.4909005 -0.3900336 0.0165982 0.0510062 0.0763353 0.0778130 0.0945919 0.1711243 0.1722093 0.2110793 0.2398156 0.2479052 0.2707318 0.3041460 0.3493619 0.4686813 0.5123935 0.5508672 0.6650732 0.7096087 0.7238802 0.8004915 0.8218803 0.8907850 0.9038296 0.9723387 1.0076358 1.0345294 1.0660128 1.1242397 1.1883964 1.2038080 1.2100845 1.3376387 1.3489915 1.3904248 1.4119023 1.4268147 1.4966336 1.5704373 1.6811267 1.6814327 1.6954568 1.7114819 1.7654725 1.8032908 1.8292839 1.8920647 1.9067219 1.9904693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 872.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 387.979 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.058 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.9, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.95238 0.28571 336 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591249 -3.6589419 -3.6525637 -3.6523841 -3.6475192 -3.6460856 -2.1717522 -2.1716365 -2.1712806 -2.1712757 -2.1711982 -2.1711958 -2.1706461 -2.1706207 -2.1700840 -2.1700347 -1.8244970 -0.6190719 -0.6075473 -0.6071757 -0.4933676 -0.3903062 0.0141752 0.0493962 0.0758227 0.0805606 0.0915460 0.1727703 0.1747367 0.2117349 0.2413339 0.2476478 0.2767053 0.3235012 0.3337441 0.4717773 0.5377351 0.5390837 0.6637760 0.6952539 0.7143979 0.7909901 0.8133164 0.8928149 0.9027384 0.9684697 1.0114385 1.0467973 1.0796858 1.1276376 1.1897136 1.2125839 1.2229336 1.3194817 1.3639989 1.3734620 1.4066898 1.4132552 1.4668728 1.5961550 1.6757835 1.6783756 1.6929063 1.7203446 1.7527827 1.8032233 1.8140699 1.8908119 1.9374666 1.9867388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 936.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 384.221 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.19048 0.33333 337 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591775 -3.6563895 -3.6551779 -3.6524206 -3.6470883 -3.6464823 -2.1716217 -2.1715553 -2.1713414 -2.1713097 -2.1712177 -2.1711885 -2.1707141 -2.1706775 -2.1700092 -2.1699488 -1.8230459 -0.6236048 -0.6117697 -0.6115731 -0.4309959 -0.3846085 0.0207641 0.0658985 0.0898737 0.1061290 0.1101045 0.1373164 0.1498103 0.1788385 0.2086582 0.2098379 0.2279616 0.2330603 0.3658665 0.3773167 0.4385270 0.4490791 0.7324111 0.7707191 0.8042489 0.8145475 0.8722013 0.9081618 0.9260176 0.9938524 1.0247387 1.0526137 1.0897927 1.1239049 1.1852399 1.2069595 1.2244783 1.2603738 1.4106019 1.4363885 1.5134314 1.5304440 1.5887857 1.6201786 1.6501140 1.7082266 1.7258769 1.7761058 1.8280055 1.8526999 1.8772547 1.9121390 1.9443727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 920.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 409.104 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.347 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.38095 0.23810 0.33333 338 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592958 -3.6574847 -3.6541124 -3.6523278 -3.6469784 -3.6465849 -2.1715880 -2.1715191 -2.1713578 -2.1713524 -2.1711944 -2.1711912 -2.1707274 -2.1707034 -2.1699971 -2.1699371 -1.8226829 -0.6250243 -0.6141479 -0.6102354 -0.4142766 -0.3828849 0.0124431 0.0433263 0.1049485 0.1215925 0.1232369 0.1476703 0.1491830 0.1664368 0.2007471 0.2050345 0.2222408 0.2255508 0.3551406 0.3577917 0.4138141 0.4242402 0.7206007 0.7600105 0.7686201 0.7978927 0.8900497 0.9127423 0.9639155 1.0374726 1.0561645 1.0584459 1.0992544 1.1285263 1.2098532 1.2340249 1.2630264 1.2900203 1.3668070 1.4643585 1.5176978 1.5463448 1.5978960 1.6439588 1.6723352 1.7227254 1.7516697 1.7793485 1.7920540 1.8485981 1.8793161 1.9015964 1.9534721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1031.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 379.241 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.28571 0.33333 339 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594009 -3.6584611 -3.6531693 -3.6522453 -3.6468804 -3.6466768 -2.1715510 -2.1715034 -2.1713861 -2.1713836 -2.1711925 -2.1711837 -2.1707309 -2.1707142 -2.1699840 -2.1699319 -1.8223633 -0.6255850 -0.6166206 -0.6091950 -0.3989967 -0.3813244 0.0067080 0.0233107 0.1195301 0.1332589 0.1350637 0.1511551 0.1591219 0.1593872 0.1907400 0.2022278 0.2160077 0.2261800 0.3320090 0.3475804 0.3861593 0.3996285 0.7067374 0.7419926 0.7611001 0.7879782 0.8950607 0.9142948 0.9699728 1.0468706 1.0875960 1.1102662 1.1193791 1.1292669 1.2319038 1.2492967 1.2894345 1.3458860 1.3742663 1.4771216 1.5355902 1.5811924 1.5960886 1.6314614 1.6702734 1.6825481 1.7386613 1.7891517 1.8193824 1.8633330 1.8692261 1.9359653 1.9712271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1801.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 982.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 369.507 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.382 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.47619 0.33333 0.33333 340 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594837 -3.6592304 -3.6524286 -3.6521801 -3.6468033 -3.6467488 -2.1715077 -2.1714882 -2.1714057 -2.1714025 -2.1711902 -2.1711845 -2.1707136 -2.1706804 -2.1699735 -2.1698933 -1.8221143 -0.6253554 -0.6189938 -0.6085007 -0.3869584 -0.3798312 0.0037597 0.0083570 0.1324443 0.1384980 0.1396083 0.1458805 0.1687781 0.1719526 0.1817301 0.1981162 0.2197536 0.2292686 0.3110159 0.3310997 0.3638607 0.3752010 0.6979636 0.7279297 0.7671838 0.7840044 0.8936731 0.9039545 0.9563244 1.0527947 1.1131709 1.1274081 1.1423732 1.1782582 1.2324061 1.2788162 1.3037011 1.3752088 1.4473624 1.4922962 1.5357503 1.5931301 1.6087191 1.6139457 1.6378505 1.6528361 1.7236672 1.8081795 1.8567446 1.8616889 1.9070495 1.9140023 1.9622910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 934.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 375.957 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.38095 0.33333 341 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597211 -3.6595364 -3.6521389 -3.6519584 -3.6467959 -3.6467544 -2.1714902 -2.1714688 -2.1714297 -2.1714164 -2.1711933 -2.1711891 -2.1707129 -2.1706953 -2.1699854 -2.1699047 -1.8219563 -0.6244657 -0.6211455 -0.6081140 -0.3811748 -0.3768494 -0.0008290 0.0028334 0.1394667 0.1402828 0.1409449 0.1460514 0.1706963 0.1720936 0.1822349 0.2086523 0.2234977 0.2356559 0.2950968 0.3108351 0.3466084 0.3601833 0.6945446 0.7257898 0.7648668 0.7866309 0.8882016 0.9019526 0.9352139 1.0641223 1.1081745 1.1355059 1.1684568 1.2199186 1.2298722 1.3098222 1.3355925 1.4065531 1.4681346 1.5057731 1.5266518 1.5558235 1.6025136 1.6359721 1.6451355 1.6640162 1.7188645 1.8124651 1.8453018 1.8574290 1.8911662 1.9452118 1.9503719 1.9970129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1544.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1013.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 128.286 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.8 K= 0.57143 0.42857 0.33333 342 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598900 -3.6595540 -3.6521257 -3.6517961 -3.6468107 -3.6467377 -2.1714698 -2.1714634 -2.1714475 -2.1714050 -2.1711912 -2.1711783 -2.1707216 -2.1707084 -2.1699832 -2.1698961 -1.8219022 -0.6232695 -0.6227569 -0.6079908 -0.3803855 -0.3746052 -0.0039127 0.0027151 0.1386765 0.1405370 0.1409001 0.1550186 0.1617553 0.1706355 0.1874455 0.2148098 0.2249284 0.2428156 0.2828087 0.3063226 0.3361138 0.3570705 0.6934191 0.7287067 0.7608090 0.7872533 0.8911355 0.9052622 0.9182657 1.0717352 1.1018385 1.1390161 1.1792886 1.2189431 1.2410056 1.3267011 1.3606737 1.4334934 1.4433994 1.4917132 1.5096510 1.5677829 1.6153205 1.6403697 1.6549213 1.6704376 1.7213826 1.7978404 1.8251350 1.8643757 1.9098923 1.9341277 1.9476362 1.9593492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 852.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 290.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.393 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 1.00000 0.85714 0.33333 343 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587924 -3.6587669 -3.6527471 -3.6527227 -3.6474609 -3.6461383 -2.1717535 -2.1716487 -2.1712652 -2.1712628 -2.1712156 -2.1712059 -2.1706655 -2.1706178 -2.1700684 -2.1700067 -1.8242902 -0.6180556 -0.6118331 -0.6064030 -0.4841216 -0.3902723 0.0230555 0.0541347 0.0736077 0.0775969 0.1003286 0.1644724 0.1677700 0.2093154 0.2360937 0.2503654 0.2582527 0.2803515 0.3659649 0.4516379 0.4911805 0.5490381 0.6798484 0.7182492 0.7510255 0.8097518 0.8601625 0.8892726 0.9072585 0.9776020 0.9936127 1.0074823 1.0528150 1.1055174 1.1643497 1.1937507 1.2152424 1.3481504 1.3630598 1.4076256 1.4345074 1.4472861 1.5393531 1.5418991 1.6525634 1.6723666 1.6907271 1.7135120 1.7798518 1.8101902 1.8675560 1.8692615 1.9007416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1066.351 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 703.792 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 202.239 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.951 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 3.0 K= 1.04762 0.90476 0.33333 344 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591057 -3.6587438 -3.6527627 -3.6524078 -3.6474941 -3.6461061 -2.1717340 -2.1716300 -2.1712831 -2.1712701 -2.1712086 -2.1711906 -2.1706555 -2.1706023 -2.1700845 -2.1699779 -1.8244042 -0.6187498 -0.6091574 -0.6071489 -0.4887977 -0.3907669 0.0185321 0.0513727 0.0730949 0.0811688 0.0951161 0.1683298 0.1725574 0.2109559 0.2391494 0.2502157 0.2658624 0.3077113 0.3444604 0.4608380 0.5128245 0.5384405 0.6821453 0.7135856 0.7266835 0.8081135 0.8264044 0.8870664 0.9055403 0.9730867 0.9967603 1.0270557 1.0692414 1.1162103 1.1792274 1.2007341 1.2282274 1.3356598 1.3586600 1.3880583 1.4317597 1.4404233 1.4937853 1.5679769 1.6542620 1.6705379 1.6864371 1.7096722 1.7651363 1.7912864 1.8282045 1.8830133 1.9474215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 801.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 356.107 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.19048 0.38095 345 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589565 -3.6569176 -3.6546616 -3.6526472 -3.6470043 -3.6465622 -2.1716041 -2.1715376 -2.1713408 -2.1713160 -2.1712025 -2.1711841 -2.1707043 -2.1706883 -2.1699943 -2.1699345 -1.8228808 -0.6260027 -0.6113167 -0.6108439 -0.4205096 -0.3864658 0.0185849 0.0511075 0.0999268 0.1139645 0.1158827 0.1437033 0.1450326 0.1694434 0.2038656 0.2049663 0.2228693 0.2278266 0.3698248 0.3773614 0.4267120 0.4421208 0.7223175 0.7661387 0.7906548 0.8119923 0.8860797 0.9187433 0.9374063 1.0020204 1.0161942 1.0525438 1.0868728 1.1269867 1.1943451 1.2202104 1.2586217 1.2957479 1.3940487 1.4343587 1.5070712 1.5242062 1.5824556 1.6139145 1.6505378 1.7242845 1.7478439 1.7864502 1.8103169 1.8547162 1.8712540 1.9030252 1.9596235 1.9968210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 773.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 237.300 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.23810 0.38095 346 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590687 -3.6579651 -3.6536457 -3.6525579 -3.6468996 -3.6466610 -2.1715756 -2.1715383 -2.1713745 -2.1713615 -2.1711980 -2.1711865 -2.1707218 -2.1707053 -2.1699900 -2.1699293 -1.8225649 -0.6266646 -0.6137983 -0.6097440 -0.4050368 -0.3857386 0.0124482 0.0313549 0.1142865 0.1268949 0.1304209 0.1443650 0.1523845 0.1578925 0.1967746 0.2034715 0.2175220 0.2244946 0.3501735 0.3647399 0.4031786 0.4151818 0.7218773 0.7527744 0.7565155 0.7986099 0.9073784 0.9186125 0.9650103 1.0318028 1.0497120 1.0543372 1.1013539 1.1249575 1.2095932 1.2549362 1.2957746 1.3343771 1.3775136 1.4762957 1.5157601 1.5413602 1.5832601 1.6211855 1.6588439 1.6713787 1.7498780 1.7865455 1.8099442 1.8592229 1.8797041 1.9166796 1.9823647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1564.329 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 730.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.650 120.003 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 4.2 K= 0.47619 0.28571 0.38095 347 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591622 -3.6588468 -3.6527936 -3.6524831 -3.6468123 -3.6467435 -2.1715404 -2.1715210 -2.1713894 -2.1713767 -2.1711904 -2.1711838 -2.1707230 -2.1707118 -2.1699822 -2.1699285 -1.8223022 -0.6264011 -0.6164085 -0.6089774 -0.3918471 -0.3851013 0.0091871 0.0153787 0.1273557 0.1349553 0.1381841 0.1449819 0.1589572 0.1596197 0.1889069 0.1999730 0.2178694 0.2267018 0.3292994 0.3474631 0.3800771 0.3926635 0.7133254 0.7320893 0.7606681 0.7899955 0.9034544 0.9145755 0.9663383 1.0300894 1.0983293 1.1101575 1.1161040 1.1204534 1.2419626 1.2610163 1.3045929 1.3553056 1.4373054 1.4928417 1.5351613 1.5731750 1.5813172 1.6011247 1.6154059 1.6629998 1.7253877 1.8054681 1.8515537 1.8664266 1.8749644 1.9321023 1.9774944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 934.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 205.712 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.965 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.5 K= 0.52381 0.33333 0.38095 348 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594837 -3.6592296 -3.6524291 -3.6521801 -3.6468039 -3.6467494 -2.1715062 -2.1714939 -2.1714021 -2.1713939 -2.1711955 -2.1711824 -2.1707183 -2.1706914 -2.1699795 -2.1699212 -1.8221142 -0.6253448 -0.6189925 -0.6085158 -0.3857673 -0.3811063 0.0043190 0.0083600 0.1345709 0.1381720 0.1395765 0.1440611 0.1680568 0.1703385 0.1797296 0.2010522 0.2219360 0.2306483 0.3119761 0.3275421 0.3601638 0.3767935 0.7071334 0.7211157 0.7676804 0.7888974 0.8918453 0.9087597 0.9496531 1.0425498 1.1060023 1.1216878 1.1510302 1.1782460 1.2414573 1.2806602 1.3151549 1.3790362 1.4539603 1.5086479 1.5261434 1.5613343 1.5979003 1.6098830 1.6394503 1.6594380 1.7219408 1.8150655 1.8492618 1.8648220 1.8840096 1.9174103 1.9560513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 912.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 270.378 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.57143 0.38095 0.38095 349 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598170 -3.6592648 -3.6524011 -3.6518614 -3.6468353 -3.6467154 -2.1714946 -2.1714738 -2.1714267 -2.1714155 -2.1711923 -2.1711887 -2.1707384 -2.1707247 -2.1699917 -2.1699147 -1.8220164 -0.6237088 -0.6213757 -0.6083038 -0.3854230 -0.3761481 -0.0012353 0.0084853 0.1331730 0.1388377 0.1393037 0.1539956 0.1677771 0.1718570 0.1779229 0.2094129 0.2241508 0.2333778 0.2972401 0.3226434 0.3410098 0.3705004 0.7041473 0.7208189 0.7632331 0.7938330 0.8902282 0.9098222 0.9258191 1.0567671 1.0968036 1.1260371 1.1847394 1.2241020 1.2291904 1.3018739 1.3243700 1.4008231 1.4195257 1.4890856 1.5237793 1.5592995 1.6160571 1.6467355 1.6661501 1.6911670 1.7290421 1.7700165 1.8292002 1.8615661 1.8791510 1.9290516 1.9454277 1.9862117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.5 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1441.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 864.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 378.086 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.362 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.80952 0.38095 350 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585547 -3.6585106 -3.6530090 -3.6529660 -3.6474030 -3.6461893 -2.1717660 -2.1716313 -2.1712778 -2.1712434 -2.1712340 -2.1711836 -2.1706123 -2.1706039 -2.1700434 -2.1699660 -1.8241045 -0.6171899 -0.6150175 -0.6061311 -0.4755632 -0.3903455 0.0307810 0.0565772 0.0724229 0.0783740 0.1072418 0.1539406 0.1618269 0.2065111 0.2309762 0.2457409 0.2512877 0.2581461 0.3838807 0.4316011 0.4767729 0.5467083 0.6949826 0.7216167 0.7609977 0.8243245 0.8989970 0.9076323 0.9132878 0.9745197 0.9816156 0.9887716 1.0481557 1.0863478 1.1369119 1.1874309 1.2226455 1.3503414 1.3621514 1.4191650 1.4531678 1.4532548 1.5448346 1.5651388 1.6290259 1.6812771 1.6888467 1.7284479 1.8195817 1.8261471 1.8552687 1.8786180 1.9132509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 894.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 347.178 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.85714 0.38095 351 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590130 -3.6584802 -3.6530296 -3.6525077 -3.6474527 -3.6461440 -2.1717359 -2.1716489 -2.1712695 -2.1712395 -2.1712160 -2.1711886 -2.1706496 -2.1706146 -2.1700567 -2.1699687 -1.8242586 -0.6180921 -0.6117681 -0.6069305 -0.4821116 -0.3909240 0.0248182 0.0539981 0.0710961 0.0811975 0.1006102 0.1609861 0.1684941 0.2092728 0.2355133 0.2524867 0.2538587 0.2843932 0.3602609 0.4465594 0.4898937 0.5377430 0.6957594 0.7234459 0.7528915 0.8118146 0.8632711 0.8874825 0.9070861 0.9777896 0.9812751 1.0129402 1.0565066 1.0985246 1.1628484 1.2006147 1.2197618 1.3429509 1.3594966 1.4083631 1.4556015 1.4584988 1.5206063 1.5548932 1.6340841 1.6644336 1.6852936 1.7053574 1.7821548 1.8004665 1.8303995 1.9027015 1.9415960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 739.210 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.790 122.227 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.128 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 4.4 K= 1.09524 0.90476 0.38095 352 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591776 -3.6584620 -3.6530443 -3.6523424 -3.6474696 -3.6461284 -2.1717403 -2.1716230 -2.1712750 -2.1712342 -2.1712141 -2.1711864 -2.1706596 -2.1706232 -2.1700674 -2.1699750 -1.8243117 -0.6184338 -0.6095268 -0.6082734 -0.4843584 -0.3911270 0.0226412 0.0528006 0.0701009 0.0843441 0.0972720 0.1625901 0.1711112 0.2104160 0.2371207 0.2528607 0.2558167 0.3067626 0.3392893 0.4521644 0.5064694 0.5195812 0.7094635 0.7259593 0.7366919 0.8248236 0.8307867 0.8807609 0.9072627 0.9785744 0.9787570 1.0219405 1.0728496 1.0938728 1.1630768 1.1962126 1.2510520 1.3236536 1.3819664 1.3833746 1.4625813 1.4659912 1.4887955 1.5717540 1.6323780 1.6497324 1.6819038 1.7016057 1.7793692 1.7798959 1.8182085 1.9033112 1.9853054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 883.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 476.174 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.42857 0.19048 0.42857 353 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586627 -3.6574211 -3.6541709 -3.6529439 -3.6469177 -3.6466474 -2.1715962 -2.1715511 -2.1713651 -2.1713363 -2.1712145 -2.1711932 -2.1707164 -2.1707116 -2.1700019 -2.1699429 -1.8227618 -0.6277172 -0.6110071 -0.6102870 -0.4106947 -0.3898804 0.0185283 0.0382173 0.1094404 0.1190114 0.1238652 0.1371344 0.1502729 0.1610211 0.2009768 0.2029073 0.2170535 0.2235862 0.3676899 0.3870131 0.4168188 0.4339734 0.7184519 0.7614166 0.7788362 0.8109258 0.8963309 0.9282492 0.9520642 0.9963512 1.0204045 1.0400710 1.0868800 1.1244587 1.1839427 1.2399260 1.2973020 1.3231338 1.3919467 1.4625923 1.5043907 1.5238655 1.5733418 1.6015701 1.6283978 1.6692514 1.7631550 1.7807854 1.8037027 1.8722803 1.8900441 1.9162155 1.9805635 1.9972567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.8 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1577.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 676.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 224.280 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.347 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 2.6 K= 0.47619 0.23810 0.42857 354 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587662 -3.6583953 -3.6532246 -3.6528593 -3.6468195 -3.6467397 -2.1715646 -2.1715484 -2.1713689 -2.1713645 -2.1711988 -2.1711844 -2.1707236 -2.1707084 -2.1699905 -2.1699291 -1.8225032 -0.6275186 -0.6136103 -0.6094890 -0.3970144 -0.3903642 0.0151453 0.0223520 0.1220145 0.1294392 0.1346538 0.1411285 0.1520301 0.1536057 0.1952753 0.2030919 0.2152197 0.2235169 0.3488942 0.3683440 0.3977191 0.4082290 0.7272628 0.7416804 0.7541107 0.7993788 0.9173639 0.9236986 0.9689237 1.0112807 1.0462659 1.0638825 1.1049141 1.1147668 1.2112640 1.2775235 1.2995150 1.3359516 1.4371205 1.4934631 1.5268108 1.5476325 1.5570873 1.5844123 1.6073164 1.6576064 1.7365688 1.7849581 1.8301215 1.8713054 1.8965587 1.9399529 1.9801231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 880.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 361.845 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.173 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.28571 0.42857 355 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591624 -3.6588464 -3.6527928 -3.6524827 -3.6468124 -3.6467431 -2.1715378 -2.1715194 -2.1713743 -2.1713720 -2.1711849 -2.1711797 -2.1707169 -2.1706913 -2.1699783 -2.1699234 -1.8223021 -0.6263912 -0.6164068 -0.6089911 -0.3912358 -0.3857587 0.0101129 0.0147869 0.1288502 0.1340445 0.1384646 0.1438291 0.1569713 0.1607436 0.1879348 0.2010877 0.2194075 0.2271357 0.3300720 0.3461870 0.3771371 0.3935046 0.7199188 0.7254374 0.7633550 0.7909982 0.9064549 0.9182929 0.9614605 1.0203348 1.0964351 1.1080998 1.1157963 1.1216820 1.2453471 1.2671617 1.3127306 1.3542428 1.4447849 1.4980700 1.5308695 1.5685400 1.5769365 1.5780861 1.6199136 1.6660628 1.7236711 1.8059499 1.8465510 1.8637052 1.8923872 1.9111383 1.9693604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1571.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 673.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 354.774 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.57143 0.33333 0.42857 356 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596531 -3.6588977 -3.6527508 -3.6520112 -3.6468585 -3.6466958 -2.1715209 -2.1714838 -2.1714057 -2.1713966 -2.1711905 -2.1711894 -2.1707272 -2.1707050 -2.1699946 -2.1699266 -1.8221748 -0.6245458 -0.6192188 -0.6087328 -0.3916871 -0.3786889 0.0028826 0.0154608 0.1275050 0.1364982 0.1373320 0.1514484 0.1637820 0.1683372 0.1806819 0.2046434 0.2225762 0.2289604 0.3148048 0.3334832 0.3573440 0.3856684 0.7152846 0.7172903 0.7674907 0.7927029 0.8984683 0.9134107 0.9393536 1.0392256 1.0957609 1.1112295 1.1632640 1.1798577 1.2421963 1.2747372 1.3118838 1.3713033 1.4000314 1.4901853 1.5342053 1.5588517 1.6076344 1.6176514 1.6698863 1.6861974 1.7362484 1.7777290 1.8280622 1.8524021 1.8880990 1.9194031 1.9424498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 895.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 123.762 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 4.0 K= 0.61905 0.38095 0.42857 357 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598207 -3.6589159 -3.6527366 -3.6518490 -3.6468756 -3.6466796 -2.1715033 -2.1714733 -2.1714251 -2.1714084 -2.1712075 -2.1711809 -2.1707231 -2.1707107 -2.1699945 -2.1699563 -1.8221313 -0.6227219 -0.6213572 -0.6086551 -0.3918781 -0.3762279 0.0004289 0.0159772 0.1264346 0.1364237 0.1370718 0.1604340 0.1609546 0.1701556 0.1792316 0.2078881 0.2239935 0.2282555 0.3071158 0.3369267 0.3434684 0.3831882 0.7126106 0.7177783 0.7638119 0.7971256 0.9019763 0.9156037 0.9194195 1.0514306 1.0868637 1.1130137 1.1984294 1.2170230 1.2180048 1.2894247 1.2949026 1.3633556 1.3973223 1.4740369 1.5351638 1.5635316 1.6240783 1.6578223 1.6686392 1.6948487 1.7451243 1.7636079 1.8196960 1.8600144 1.8618850 1.9139221 1.9630041 1.9798280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1297.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 973.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 261.008 Mflops Seclr4(Backtransform (CPU)) : 0.280 30.620 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 1.00000 0.76190 0.42857 358 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582558 -3.6581923 -3.6533366 -3.6532725 -3.6473333 -3.6462559 -2.1717387 -2.1716114 -2.1713031 -2.1712587 -2.1712525 -2.1711868 -2.1706731 -2.1706394 -2.1700569 -2.1699686 -1.8238952 -0.6188040 -0.6157966 -0.6058257 -0.4656858 -0.3904100 0.0380129 0.0566277 0.0756200 0.0802111 0.1151169 0.1392334 0.1546403 0.2028727 0.2246231 0.2335295 0.2376494 0.2534890 0.4023779 0.4143704 0.4656280 0.5438342 0.7104780 0.7202295 0.7499042 0.8513074 0.9033045 0.9222647 0.9530443 0.9538363 0.9760034 0.9994524 1.0528231 1.0696767 1.1116615 1.1968085 1.2246871 1.3306207 1.3485818 1.4144510 1.4595379 1.4622898 1.5639567 1.5809584 1.6174273 1.6794649 1.7346172 1.7631531 1.8163958 1.8538647 1.8786775 1.8855641 1.9309192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 697.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 372.175 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.979 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 1.04762 0.80952 0.42857 359 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588481 -3.6581562 -3.6533603 -3.6526802 -3.6473959 -3.6461960 -2.1717624 -2.1716391 -2.1712787 -2.1712527 -2.1712343 -2.1711812 -2.1706842 -2.1706348 -2.1700566 -2.1699776 -1.8240732 -0.6172088 -0.6149176 -0.6066443 -0.4737217 -0.3908307 0.0321589 0.0554947 0.0716194 0.0816795 0.1074486 0.1500620 0.1627748 0.2064224 0.2305042 0.2408681 0.2542126 0.2622304 0.3775194 0.4296778 0.4734947 0.5364171 0.7090829 0.7259566 0.7630492 0.8212109 0.8932772 0.9081973 0.9197716 0.9593790 0.9884828 0.9989722 1.0498917 1.0821094 1.1483748 1.1986154 1.2132608 1.3325303 1.3616176 1.4205547 1.4558873 1.4715992 1.5493088 1.5570186 1.6306661 1.6543106 1.7043616 1.7187139 1.7903979 1.8266798 1.8468120 1.9242851 1.9356583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 956.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 300.194 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.917 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 1.09524 0.85714 0.42857 360 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591746 -3.6581218 -3.6533881 -3.6523541 -3.6474289 -3.6461652 -2.1717429 -2.1716064 -2.1712629 -2.1712383 -2.1712200 -2.1711817 -2.1706668 -2.1706311 -2.1700539 -2.1699767 -1.8241667 -0.6177792 -0.6116920 -0.6083812 -0.4779061 -0.3910827 0.0283807 0.0540481 0.0692955 0.0862014 0.1017919 0.1539145 0.1678054 0.2089947 0.2337396 0.2447440 0.2553805 0.2890223 0.3479581 0.4415716 0.4848487 0.5160639 0.7261296 0.7372024 0.7595944 0.8162775 0.8608626 0.8859733 0.9105899 0.9623348 0.9878975 1.0174923 1.0607927 1.0789754 1.1543823 1.1920114 1.2545047 1.3138631 1.3780726 1.4111940 1.4710410 1.4851437 1.5085775 1.5755194 1.6073676 1.6572266 1.6750670 1.6975717 1.7723508 1.7844918 1.8395721 1.9342753 1.9965893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1591.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 955.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 362.336 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.19048 0.47619 361 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583037 -3.6578862 -3.6537139 -3.6533020 -3.6468273 -3.6467360 -2.1715827 -2.1715608 -2.1713634 -2.1713492 -2.1712088 -2.1711896 -2.1707225 -2.1707121 -2.1700001 -2.1699306 -1.8226995 -0.6286086 -0.6108453 -0.6099906 -0.4020865 -0.3950733 0.0210566 0.0287491 0.1167226 0.1229937 0.1285437 0.1316470 0.1526155 0.1552688 0.2000158 0.2035948 0.2118116 0.2211069 0.3683129 0.3910325 0.4155037 0.4250993 0.7183433 0.7573314 0.7726735 0.8103321 0.9001357 0.9396687 0.9619033 0.9929379 1.0090074 1.0386762 1.0971279 1.1128244 1.1774880 1.2611025 1.3009856 1.3201650 1.4461429 1.4917311 1.5199209 1.5236603 1.5467924 1.5679494 1.5996587 1.6374980 1.7605481 1.7683563 1.8070422 1.8756474 1.9252934 1.9459920 1.9733150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 864.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.420 128.074 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 3.9 K= 0.52381 0.23810 0.47619 362 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587654 -3.6583950 -3.6532250 -3.6528597 -3.6468194 -3.6467395 -2.1715617 -2.1715419 -2.1713735 -2.1713518 -2.1711867 -2.1711772 -2.1707226 -2.1707143 -2.1699790 -2.1699260 -1.8225032 -0.6275126 -0.6136092 -0.6094979 -0.3968680 -0.3905233 0.0158769 0.0217182 0.1227019 0.1289360 0.1349708 0.1402227 0.1519148 0.1537615 0.1948788 0.2032051 0.2159185 0.2238270 0.3495122 0.3679387 0.3959360 0.4088216 0.7247614 0.7438162 0.7553262 0.7992992 0.9173200 0.9295930 0.9684453 1.0028173 1.0460809 1.0662762 1.1049928 1.1114360 1.2129231 1.2855812 1.2974195 1.3347826 1.4428405 1.4945947 1.5225896 1.5474795 1.5568916 1.5727613 1.6092316 1.6580975 1.7347145 1.7865340 1.8285833 1.8771232 1.8978677 1.9303055 1.9744514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 872.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 368.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.28571 0.47619 363 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594017 -3.6584610 -3.6531690 -3.6522457 -3.6468799 -3.6466766 -2.1715536 -2.1715179 -2.1713938 -2.1713765 -2.1711896 -2.1711839 -2.1707348 -2.1707050 -2.1699867 -2.1699129 -1.8223633 -0.6255577 -0.6166162 -0.6092374 -0.3983629 -0.3820858 0.0078868 0.0230857 0.1214212 0.1326260 0.1345832 0.1484218 0.1573702 0.1602260 0.1888333 0.2035666 0.2208672 0.2271654 0.3331305 0.3461740 0.3779624 0.4010772 0.7151605 0.7328468 0.7680426 0.7908524 0.9100890 0.9208210 0.9525971 1.0221689 1.0855418 1.1001176 1.1198141 1.1301349 1.2417703 1.2652384 1.3083345 1.3486596 1.3877980 1.4877688 1.5240535 1.5632577 1.5804132 1.6020142 1.6667418 1.6840196 1.7390329 1.7907293 1.8077021 1.8614725 1.8959031 1.9027589 1.9506970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 957.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 371.123 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.173 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.61905 0.33333 0.47619 364 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597325 -3.6584952 -3.6531394 -3.6519249 -3.6469122 -3.6466432 -2.1715197 -2.1714816 -2.1713880 -2.1713721 -2.1711881 -2.1711793 -2.1707264 -2.1707106 -2.1699784 -2.1699242 -1.8222905 -0.6230977 -0.6195759 -0.6091320 -0.3992159 -0.3776378 0.0037119 0.0247071 0.1195891 0.1330740 0.1335477 0.1540163 0.1634474 0.1645854 0.1856417 0.2059178 0.2232889 0.2265752 0.3223760 0.3378821 0.3651202 0.3970199 0.7112426 0.7278876 0.7676623 0.7952404 0.9092379 0.9174754 0.9303984 1.0447065 1.0837027 1.0967203 1.1653567 1.1868819 1.2288234 1.2588883 1.2919886 1.3301593 1.3810358 1.4720449 1.5496106 1.5656824 1.6160248 1.6306443 1.6620425 1.6973315 1.7555935 1.7796894 1.8076700 1.8535005 1.8764000 1.9109906 1.9571340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 971.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 444.534 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.152 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.71429 0.47619 365 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579031 -3.6578175 -3.6537182 -3.6536343 -3.6472499 -3.6463338 -2.1716755 -2.1716040 -2.1713023 -2.1712534 -2.1712355 -2.1711777 -2.1706963 -2.1706672 -2.1700310 -2.1699687 -1.8236809 -0.6222628 -0.6146005 -0.6055121 -0.4549682 -0.3907511 0.0409681 0.0576311 0.0822473 0.0831499 0.1226361 0.1238540 0.1465606 0.1991552 0.2172719 0.2216450 0.2246832 0.2509006 0.4035145 0.4209252 0.4552255 0.5402610 0.7063608 0.7264213 0.7446930 0.8760508 0.8940274 0.9342547 0.9445351 0.9551755 0.9773556 1.0534120 1.0570096 1.0577372 1.0982123 1.2036147 1.2419854 1.2879129 1.3373721 1.3942279 1.4552365 1.4707013 1.5916146 1.6067208 1.6078416 1.6970899 1.7693237 1.8037554 1.8250681 1.8454549 1.8977654 1.9283541 1.9373474 1.9900406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1410.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 736.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 230.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 1.04762 0.76190 0.47619 366 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586143 -3.6577791 -3.6537451 -3.6529208 -3.6473262 -3.6462612 -2.1717330 -2.1715963 -2.1712844 -2.1712491 -2.1712306 -2.1711778 -2.1706520 -2.1706398 -2.1700378 -2.1699570 -1.8238641 -0.6186752 -0.6157918 -0.6063205 -0.4640683 -0.3906622 0.0385071 0.0554928 0.0760980 0.0831731 0.1153318 0.1354641 0.1557101 0.2024463 0.2242856 0.2287952 0.2423701 0.2558134 0.3953484 0.4145040 0.4615131 0.5343962 0.7171143 0.7244616 0.7562923 0.8435764 0.8967197 0.9282796 0.9396062 0.9642485 0.9855000 1.0043698 1.0419613 1.0802621 1.1352797 1.1973543 1.2158612 1.3044688 1.3545420 1.4145447 1.4563925 1.4718288 1.5646397 1.5847531 1.6253181 1.6685662 1.7300461 1.7631237 1.7822794 1.8568533 1.8944600 1.9044215 1.9591463 1.9955288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1668.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 973.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 449.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.789 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.80952 0.47619 367 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590957 -3.6577300 -3.6537878 -3.6524431 -3.6473748 -3.6462152 -2.1717619 -2.1716270 -2.1712781 -2.1712533 -2.1712389 -2.1711814 -2.1706915 -2.1706557 -2.1700610 -2.1699781 -1.8239820 -0.6168984 -0.6147070 -0.6081025 -0.4698241 -0.3907081 0.0344748 0.0541407 0.0721948 0.0874573 0.1082820 0.1420174 0.1629259 0.2061111 0.2290573 0.2339371 0.2565521 0.2674373 0.3623558 0.4281682 0.4667863 0.5146231 0.7340037 0.7396107 0.7774523 0.8129466 0.8786179 0.9134582 0.9298668 0.9458715 0.9968840 1.0108806 1.0374339 1.0821729 1.1526379 1.1885893 1.2411031 1.3016073 1.3753316 1.4289941 1.4645056 1.4905475 1.5388242 1.5785032 1.6113891 1.6455699 1.6952889 1.7163334 1.7634548 1.7936062 1.8889354 1.9616140 1.9840839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 988.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 381.210 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.256 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.9, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.85714 0.47619 368 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592610 -3.6577125 -3.6538020 -3.6522782 -3.6473918 -3.6461999 -2.1717287 -2.1715955 -2.1712690 -2.1712460 -2.1712406 -2.1711754 -2.1706735 -2.1706469 -2.1700448 -2.1699761 -1.8240227 -0.6171386 -0.6121913 -0.6099919 -0.4717937 -0.3907413 0.0328432 0.0535257 0.0708734 0.0904721 0.1047904 0.1439745 0.1652574 0.2077370 0.2307641 0.2361183 0.2574028 0.2834768 0.3419969 0.4356791 0.4707216 0.5015107 0.7472805 0.7543273 0.7703606 0.8154694 0.8598083 0.9023773 0.9173592 0.9498463 0.9972216 1.0160229 1.0473166 1.0760831 1.1506006 1.1848214 1.2805787 1.2819820 1.3995295 1.4210678 1.4720289 1.5055162 1.5100692 1.5811500 1.6073095 1.6404737 1.6846506 1.6902241 1.7583668 1.7691000 1.8866591 1.9593450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 970.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 372.813 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.23810 0.52381 369 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590686 -3.6579651 -3.6536457 -3.6525577 -3.6468995 -3.6466602 -2.1715739 -2.1715309 -2.1713715 -2.1713600 -2.1711943 -2.1711811 -2.1707200 -2.1707070 -2.1699820 -2.1699192 -1.8225649 -0.6266473 -0.6137952 -0.6097719 -0.4048558 -0.3859578 0.0132576 0.0308262 0.1151780 0.1265285 0.1302011 0.1430898 0.1527012 0.1575854 0.1959055 0.2035640 0.2194133 0.2253231 0.3513279 0.3643844 0.3986514 0.4161977 0.7183328 0.7528155 0.7620595 0.7983953 0.9195396 0.9201060 0.9609220 1.0145220 1.0490091 1.0592802 1.1003827 1.1171079 1.2143244 1.2686295 1.2964022 1.3344605 1.3863307 1.4779037 1.5124628 1.5392177 1.5703953 1.6070157 1.6595007 1.6690322 1.7483872 1.7899021 1.8062587 1.8709780 1.8833468 1.9034128 1.9651460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 962.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 392.892 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.965 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.28571 0.52381 370 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595571 -3.6580144 -3.6536015 -3.6520846 -3.6469463 -3.6466124 -2.1715578 -2.1715003 -2.1713683 -2.1713567 -2.1711866 -2.1711835 -2.1707208 -2.1707059 -2.1699717 -2.1699247 -1.8224800 -0.6239880 -0.6169925 -0.6096930 -0.4067798 -0.3801010 0.0081278 0.0339544 0.1125464 0.1276478 0.1291287 0.1496144 0.1563075 0.1645482 0.1933516 0.2052186 0.2235259 0.2268552 0.3397323 0.3440521 0.3871308 0.4109914 0.7118209 0.7426681 0.7725920 0.7924716 0.9069248 0.9195803 0.9510966 1.0355568 1.0714727 1.0903989 1.1183701 1.1391470 1.2317753 1.2517206 1.2837251 1.3067830 1.3740882 1.4714982 1.5344640 1.5696587 1.5899448 1.6141246 1.6702402 1.7153343 1.7502772 1.7777908 1.7899190 1.8703338 1.8870241 1.8967278 1.9481008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 904.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 374.323 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.130 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.33333 0.52381 371 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597233 -3.6580319 -3.6535863 -3.6519227 -3.6469632 -3.6465952 -2.1715466 -2.1715012 -2.1713651 -2.1713619 -2.1711870 -2.1711741 -2.1707328 -2.1707058 -2.1699809 -2.1699368 -1.8224511 -0.6217352 -0.6194142 -0.6096766 -0.4074676 -0.3780847 0.0063776 0.0353877 0.1113787 0.1272149 0.1290716 0.1514632 0.1579794 0.1683908 0.1936745 0.2062182 0.2228431 0.2273522 0.3348303 0.3383900 0.3822052 0.4092292 0.7100761 0.7397087 0.7702495 0.7968656 0.9059179 0.9130092 0.9468735 1.0566942 1.0725128 1.0777238 1.1420098 1.1954800 1.2048628 1.2255764 1.2789527 1.2925875 1.3762244 1.4728180 1.5694638 1.5720636 1.6074191 1.6267226 1.6450480 1.6793268 1.7600726 1.7992872 1.8032392 1.8675286 1.8745359 1.9150079 1.9566131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 940.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 376.232 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.66667 0.52381 372 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575023 -3.6573976 -3.6541464 -3.6540427 -3.6471568 -3.6464224 -2.1716701 -2.1716143 -2.1713303 -2.1712712 -2.1712243 -2.1711763 -2.1707224 -2.1706781 -2.1700337 -2.1699731 -1.8234807 -0.6254509 -0.6133936 -0.6052191 -0.4439040 -0.3917794 0.0390549 0.0590880 0.0871688 0.0900923 0.1098736 0.1333156 0.1379633 0.1959802 0.2093153 0.2100136 0.2156091 0.2455282 0.3998229 0.4390068 0.4444272 0.5356479 0.6879616 0.7409878 0.7476240 0.8809780 0.8905643 0.9219650 0.9330091 0.9808663 0.9873737 1.0454646 1.0514292 1.1054663 1.1089338 1.2025933 1.2468918 1.2862997 1.3160198 1.3702308 1.4507473 1.4757551 1.5964800 1.6221354 1.6409834 1.7248197 1.7588885 1.8180008 1.8445312 1.8500708 1.8872210 1.8936286 1.9951041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 959.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 382.567 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.71429 0.52381 373 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583174 -3.6573575 -3.6541754 -3.6532264 -3.6472442 -3.6463383 -2.1716857 -2.1715851 -2.1712957 -2.1712509 -2.1712319 -2.1711784 -2.1706710 -2.1706637 -2.1700266 -2.1699612 -1.8236502 -0.6221065 -0.6145818 -0.6059900 -0.4536052 -0.3907352 0.0401809 0.0574810 0.0829902 0.0859744 0.1194446 0.1240591 0.1476794 0.1978824 0.2170705 0.2181920 0.2288209 0.2528321 0.4047872 0.4131711 0.4511015 0.5314763 0.6994953 0.7375656 0.7559425 0.8588273 0.8972501 0.9211335 0.9517767 0.9707707 0.9849171 1.0285616 1.0552163 1.0904316 1.1229617 1.1961368 1.2377008 1.2657935 1.3388623 1.3945188 1.4508989 1.4725300 1.5871350 1.6119473 1.6263804 1.6931546 1.7555066 1.7864390 1.8164654 1.8802700 1.8945545 1.9155059 1.9708563 1.9951444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.2 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1043.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 379.584 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.556 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.2, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.76190 0.52381 374 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589429 -3.6572941 -3.6542317 -3.6526058 -3.6473078 -3.6462784 -2.1717151 -2.1715880 -2.1712934 -2.1712635 -2.1712361 -2.1711867 -2.1706918 -2.1706570 -2.1700374 -2.1699651 -1.8237739 -0.6183601 -0.6155046 -0.6077443 -0.4605191 -0.3902080 0.0379726 0.0556013 0.0781561 0.0890503 0.1160807 0.1273196 0.1567407 0.2013960 0.2232183 0.2239260 0.2469425 0.2578879 0.3782057 0.4144938 0.4542920 0.5127039 0.7177592 0.7519775 0.7808097 0.8235653 0.8913919 0.9245646 0.9346979 0.9778636 0.9983313 1.0054159 1.0237028 1.0959800 1.1547503 1.1851462 1.2285084 1.2799201 1.3677537 1.4231240 1.4673619 1.4818813 1.5507414 1.6034507 1.6409651 1.6425761 1.7036966 1.7457006 1.7777332 1.8223091 1.9352284 1.9596145 1.9875350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 984.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 385.963 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.845 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.80952 0.52381 375 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592702 -3.6572607 -3.6542613 -3.6522801 -3.6473404 -3.6462463 -2.1717467 -2.1715891 -2.1712712 -2.1712629 -2.1712413 -2.1711759 -2.1706812 -2.1706597 -2.1700505 -2.1699489 -1.8238392 -0.6162932 -0.6144945 -0.6102337 -0.4641142 -0.3900063 0.0358850 0.0544387 0.0755999 0.0934572 0.1102868 0.1312635 0.1612944 0.2045957 0.2266207 0.2284685 0.2575974 0.2677525 0.3478242 0.4265051 0.4532939 0.4953114 0.7406539 0.7649394 0.7907749 0.8140738 0.8717377 0.9201783 0.9357547 0.9452231 1.0022355 1.0091718 1.0328034 1.0866790 1.1552530 1.1743895 1.2544595 1.2919802 1.4009876 1.4409362 1.4678567 1.5065793 1.5280626 1.5796452 1.6133149 1.6336820 1.6941767 1.7118588 1.7481759 1.7788644 1.9397638 1.9759617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 924.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 399.775 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.23810 0.57143 376 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592958 -3.6574852 -3.6541125 -3.6523281 -3.6469780 -3.6465852 -2.1715875 -2.1715253 -2.1713682 -2.1713457 -2.1711949 -2.1711865 -2.1707267 -2.1707070 -2.1699871 -2.1699337 -1.8226828 -0.6249975 -0.6141435 -0.6102841 -0.4140267 -0.3831928 0.0132222 0.0429897 0.1057382 0.1209277 0.1231666 0.1467259 0.1491184 0.1661484 0.1997145 0.2050427 0.2240492 0.2273190 0.3553014 0.3584916 0.4082578 0.4250595 0.7165893 0.7596485 0.7744399 0.7980524 0.9035491 0.9183617 0.9549662 1.0306520 1.0503466 1.0556346 1.0986475 1.1160521 1.2162019 1.2489148 1.2660230 1.2953271 1.3806918 1.4584492 1.5169794 1.5423788 1.5820831 1.6261053 1.6647306 1.7205656 1.7455381 1.7775524 1.7998004 1.8626499 1.8748456 1.8990626 1.9505893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 946.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 380.890 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.347 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.28571 0.57143 377 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596263 -3.6575188 -3.6540822 -3.6520064 -3.6470105 -3.6465521 -2.1715828 -2.1715105 -2.1713549 -2.1713495 -2.1711991 -2.1711812 -2.1707216 -2.1707128 -2.1699874 -2.1699442 -1.8226420 -0.6219234 -0.6173888 -0.6103135 -0.4158504 -0.3796903 0.0103982 0.0466052 0.1031080 0.1197117 0.1242160 0.1479521 0.1520706 0.1722517 0.2020689 0.2070073 0.2232795 0.2295691 0.3407700 0.3509022 0.4010524 0.4216773 0.7133984 0.7534982 0.7760758 0.7980467 0.8977961 0.9064939 0.9669345 1.0493344 1.0586338 1.0793177 1.1071118 1.1455833 1.2065501 1.2177386 1.2602921 1.2713910 1.3797078 1.4787635 1.5443259 1.5839527 1.5915648 1.6127142 1.6515935 1.6909521 1.7397572 1.7945406 1.8018739 1.8688418 1.8900217 1.9134440 1.9375322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 950.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 382.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.141 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.61905 0.57143 378 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570618 -3.6569413 -3.6546085 -3.6544898 -3.6470551 -3.6465195 -2.1716548 -2.1716002 -2.1713044 -2.1712810 -2.1712102 -2.1711710 -2.1707215 -2.1706950 -2.1700170 -2.1699562 -1.8233124 -0.6280851 -0.6123388 -0.6049734 -0.4329898 -0.3939884 0.0363608 0.0545031 0.0922225 0.0976803 0.1068163 0.1291924 0.1433786 0.1931964 0.1985431 0.2014056 0.2097604 0.2382063 0.4018971 0.4330493 0.4560854 0.5295122 0.6738648 0.7525072 0.7548047 0.8681768 0.8878168 0.9160793 0.9267195 0.9949311 1.0103039 1.0285556 1.0564475 1.1191218 1.1288112 1.1838394 1.2660014 1.2913668 1.3191517 1.3707658 1.4498091 1.4801431 1.5833576 1.6453768 1.6735057 1.7378633 1.7461195 1.7604999 1.8052577 1.8354877 1.8906399 1.9579462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 971.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 387.542 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.152 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.66667 0.57143 379 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579643 -3.6569008 -3.6546418 -3.6535879 -3.6471522 -3.6464265 -2.1716693 -2.1716035 -2.1713234 -2.1712764 -2.1712399 -2.1711836 -2.1707047 -2.1706821 -2.1700198 -2.1699544 -1.8234502 -0.6252806 -0.6133584 -0.6056813 -0.4427956 -0.3914979 0.0380034 0.0587333 0.0890413 0.0916453 0.1077848 0.1334513 0.1390969 0.1931004 0.2092648 0.2096875 0.2180823 0.2470481 0.4014932 0.4300450 0.4412275 0.5272521 0.6807164 0.7510812 0.7597704 0.8603338 0.8978300 0.9077190 0.9498981 0.9892798 0.9909483 1.0248454 1.0873605 1.0992386 1.1294236 1.2009685 1.2302543 1.2724481 1.3240120 1.3691844 1.4463295 1.4745679 1.5999202 1.6196700 1.6601587 1.7248007 1.7395896 1.8261614 1.8431049 1.8588566 1.8779537 1.9039186 1.9887253 1.9983630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 944.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 118.079 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.123 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 4.3 K= 1.09524 0.71429 0.57143 380 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587185 -3.6568252 -3.6547108 -3.6528378 -3.6472280 -3.6463532 -2.1716906 -2.1715848 -2.1713107 -2.1712827 -2.1712358 -2.1711850 -2.1706965 -2.1706707 -2.1700314 -2.1699372 -1.8235608 -0.6217293 -0.6143048 -0.6073691 -0.4504122 -0.3899344 0.0370658 0.0596649 0.0856770 0.0914928 0.1123335 0.1247789 0.1494831 0.1950361 0.2152943 0.2165336 0.2332650 0.2543227 0.3942458 0.4047962 0.4442456 0.5098493 0.6957830 0.7644635 0.7852164 0.8304427 0.8925071 0.9178302 0.9521565 0.9897011 0.9932877 1.0109286 1.0507884 1.1111925 1.1533803 1.1868662 1.2286546 1.2586266 1.3514828 1.4073462 1.4549441 1.4800627 1.5716347 1.6163814 1.6542793 1.6778743 1.7249117 1.7516477 1.8309451 1.8532208 1.9270951 1.9464901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 948.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 469.460 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.655 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.14286 0.76190 0.57143 381 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592010 -3.6567762 -3.6547546 -3.6523607 -3.6472771 -3.6463054 -2.1717044 -2.1715674 -2.1712935 -2.1712835 -2.1712310 -2.1711809 -2.1707030 -2.1706834 -2.1700427 -2.1699480 -1.8236323 -0.6179211 -0.6149489 -0.6099123 -0.4552341 -0.3891189 0.0352305 0.0591497 0.0823097 0.0958500 0.1164961 0.1178062 0.1562713 0.1990363 0.2213717 0.2215045 0.2474710 0.2594559 0.3592098 0.4135407 0.4414464 0.4910229 0.7176478 0.7793120 0.8006412 0.8184151 0.8855845 0.9185726 0.9414365 0.9798918 0.9948099 1.0174600 1.0251776 1.1059043 1.1519010 1.1731491 1.2385657 1.2894019 1.3913140 1.4323135 1.4812070 1.4968752 1.5375218 1.6027450 1.6263612 1.6401023 1.6833486 1.7464749 1.7632113 1.8139758 1.9677915 1.9819163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 967.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 382.609 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.292 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.80952 0.57143 382 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593676 -3.6567594 -3.6547699 -3.6521958 -3.6472933 -3.6462896 -2.1717353 -2.1715334 -2.1712894 -2.1712789 -2.1712286 -2.1711742 -2.1706898 -2.1706716 -2.1700436 -2.1699380 -1.8236570 -0.6156718 -0.6147164 -0.6121739 -0.4568842 -0.3888716 0.0343968 0.0587932 0.0811407 0.0986170 0.1143841 0.1181785 0.1582972 0.2009289 0.2232025 0.2248194 0.2538056 0.2628353 0.3423737 0.4229947 0.4342699 0.4834672 0.7353844 0.7660049 0.8049526 0.8340686 0.8788729 0.9152461 0.9471867 0.9574707 0.9869872 1.0228525 1.0351487 1.0953261 1.1501651 1.1653338 1.2467937 1.3051841 1.4282253 1.4474199 1.4711780 1.5193423 1.5272775 1.5587557 1.6136677 1.6318324 1.6935687 1.7165233 1.7601063 1.7854313 1.9763852 1.9790397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 950.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 376.059 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.23810 0.61905 383 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594427 -3.6569662 -3.6546164 -3.6521737 -3.6470526 -3.6465140 -2.1716051 -2.1715318 -2.1713483 -2.1713247 -2.1711976 -2.1711825 -2.1707225 -2.1706959 -2.1699909 -2.1699493 -1.8228464 -0.6227232 -0.6145915 -0.6109813 -0.4238414 -0.3820148 0.0153328 0.0572888 0.0955377 0.1123220 0.1179242 0.1416318 0.1508874 0.1753785 0.2072157 0.2081615 0.2258917 0.2315878 0.3495383 0.3662938 0.4197294 0.4345151 0.7216009 0.7672154 0.7852423 0.8021355 0.8877514 0.9048543 0.9593679 1.0228659 1.0593756 1.0613012 1.0951822 1.1110384 1.1991140 1.2189816 1.2381976 1.2590310 1.3921984 1.4673448 1.5213885 1.5510912 1.5930281 1.6258165 1.6627434 1.7003302 1.7162592 1.7919107 1.8118916 1.8467766 1.8801263 1.9248969 1.9349840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1840.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 974.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 384.202 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.020 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.71429 0.28571 0.61905 384 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596093 -3.6569829 -3.6546010 -3.6520098 -3.6470684 -3.6464975 -2.1716074 -2.1715238 -2.1713295 -2.1713254 -2.1712044 -2.1711629 -2.1707253 -2.1706809 -2.1700012 -2.1699418 -1.8228347 -0.6202009 -0.6170971 -0.6110370 -0.4250106 -0.3804888 0.0141787 0.0600267 0.0936725 0.1110368 0.1193695 0.1404062 0.1528559 0.1784415 0.2093616 0.2133455 0.2218326 0.2332682 0.3395389 0.3657240 0.4146817 0.4334096 0.7209006 0.7657499 0.7808088 0.8056159 0.8881758 0.8916695 0.9809181 1.0303495 1.0525243 1.0774890 1.1003483 1.1324410 1.1799379 1.1824800 1.2483665 1.2551914 1.3893886 1.4960279 1.5412721 1.5685109 1.5989047 1.6023747 1.6494095 1.6747232 1.7276335 1.7844276 1.8066326 1.8524509 1.8678528 1.9500310 1.9560066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1897.401 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1034.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 382.669 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.57143 0.61905 385 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565918 -3.6564591 -3.6550974 -3.6549660 -3.6469496 -3.6466236 -2.1716411 -2.1716158 -2.1713411 -2.1713087 -2.1712344 -2.1711722 -2.1707480 -2.1707301 -2.1700209 -2.1699602 -1.8231911 -0.6299706 -0.6115509 -0.6047961 -0.4227072 -0.3978612 0.0347691 0.0464249 0.0982392 0.1038200 0.1104632 0.1205596 0.1539010 0.1871774 0.1903570 0.1945088 0.2075911 0.2304035 0.4056786 0.4234007 0.4716305 0.5213475 0.6674135 0.7571812 0.7677997 0.8599231 0.8753378 0.9150543 0.9225803 1.0034734 1.0135011 1.0259181 1.0702103 1.1158458 1.1415227 1.1487475 1.2763505 1.2996706 1.3509418 1.4200181 1.4513472 1.4887956 1.5596150 1.6426909 1.6801416 1.6827844 1.7339402 1.7534395 1.7689579 1.8303944 1.9200574 1.9631666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 919.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 220.109 Mflops Seclr4(Backtransform (CPU)) : 0.270 31.578 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.7 K= 1.04762 0.61905 0.61905 386 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575606 -3.6564183 -3.6551330 -3.6539974 -3.6470524 -3.6465223 -2.1716634 -2.1716052 -2.1713210 -2.1712976 -2.1712246 -2.1711811 -2.1707349 -2.1707123 -2.1700218 -2.1699542 -1.8232822 -0.6279096 -0.6122904 -0.6054225 -0.4321041 -0.3934825 0.0356163 0.0532355 0.0941106 0.0987464 0.1062427 0.1303515 0.1433165 0.1874647 0.2016982 0.2030889 0.2100599 0.2393521 0.4030021 0.4292527 0.4481351 0.5211493 0.6680042 0.7629406 0.7656801 0.8542343 0.8947576 0.8977342 0.9420276 0.9978728 1.0096532 1.0305572 1.0762138 1.1114914 1.1427945 1.1812314 1.2612538 1.2780374 1.3315660 1.3681786 1.4463200 1.4766476 1.5870377 1.6479083 1.6813154 1.7172859 1.7496263 1.7704181 1.8171743 1.8497004 1.8859465 1.9480473 1.9786810 1.9988783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 940.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 382.609 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.66667 0.61905 387 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584280 -3.6563332 -3.6552132 -3.6531363 -3.6471388 -3.6464366 -2.1716704 -2.1715958 -2.1713138 -2.1712942 -2.1712387 -2.1711822 -2.1707109 -2.1706852 -2.1700171 -2.1699260 -1.8233616 -0.6248547 -0.6130990 -0.6070175 -0.4399350 -0.3903701 0.0344877 0.0600515 0.0931815 0.0950335 0.1036818 0.1339982 0.1414798 0.1877412 0.2088856 0.2094133 0.2226197 0.2481498 0.3999226 0.4102711 0.4350828 0.5054925 0.6773671 0.7758492 0.7905253 0.8329630 0.8816379 0.9143524 0.9585329 0.9945242 0.9972910 1.0171365 1.0843717 1.1059261 1.1646461 1.2046671 1.2140152 1.2701102 1.3413760 1.3828742 1.4447090 1.4812820 1.5955691 1.6132386 1.6743486 1.7085811 1.7329767 1.7882033 1.8530238 1.8725474 1.8804646 1.9311920 1.9759386 1.9816597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1905.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1008.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 381.111 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.750 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.71429 0.61905 388 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590558 -3.6562713 -3.6552719 -3.6525168 -3.6472019 -3.6463761 -2.1716952 -2.1715581 -2.1713200 -2.1713032 -2.1712288 -2.1711874 -2.1707096 -2.1706955 -2.1700184 -2.1699323 -1.8234206 -0.6211765 -0.6137889 -0.6094974 -0.4455394 -0.3884632 0.0324305 0.0644181 0.0897712 0.0985061 0.1031660 0.1263161 0.1503747 0.1913009 0.2143857 0.2154857 0.2348989 0.2553589 0.3722587 0.4021932 0.4326376 0.4865193 0.6949343 0.7933549 0.8026022 0.8251090 0.8800757 0.9231166 0.9491321 0.9785265 1.0117811 1.0301563 1.0386283 1.1120603 1.1498408 1.1942636 1.2340110 1.2813447 1.3738466 1.4178704 1.4718158 1.4897092 1.5567901 1.6132301 1.6575439 1.6696482 1.6814699 1.7574116 1.8047671 1.8583099 1.9495916 1.9572760 1.9937025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1605.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 732.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 380.964 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.76190 0.61905 389 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593842 -3.6562377 -3.6553025 -3.6521923 -3.6472344 -3.6463440 -2.1716956 -2.1715352 -2.1713014 -2.1712915 -2.1712215 -2.1711803 -2.1706977 -2.1706766 -2.1700293 -2.1699204 -1.8234519 -0.6175184 -0.6141707 -0.6124919 -0.4484591 -0.3875798 0.0309666 0.0659891 0.0880271 0.1023718 0.1038868 0.1209986 0.1544435 0.1951074 0.2188734 0.2212531 0.2416938 0.2598389 0.3459636 0.4102013 0.4228000 0.4753793 0.7156825 0.7715371 0.8115335 0.8494672 0.8903251 0.9162085 0.9409667 0.9748215 0.9942333 1.0317912 1.0433473 1.1123741 1.1221911 1.1796729 1.2495836 1.3100641 1.4275998 1.4387161 1.4909869 1.5176642 1.5307429 1.5709406 1.6086403 1.6351337 1.6829101 1.7408122 1.7754875 1.8264106 1.9545219 1.9855597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1571.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 733.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 227.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.71429 0.23810 0.66667 390 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595061 -3.6564210 -3.6551458 -3.6520974 -3.6471208 -3.6464491 -2.1716290 -2.1715229 -2.1713147 -2.1713002 -2.1712089 -2.1711664 -2.1707067 -2.1706796 -2.1700136 -2.1699580 -1.8230409 -0.6201304 -0.6149734 -0.6117932 -0.4337366 -0.3820576 0.0189549 0.0726277 0.0854211 0.1029057 0.1135957 0.1334135 0.1542195 0.1833844 0.2118006 0.2176355 0.2270115 0.2362955 0.3433731 0.3809098 0.4277164 0.4461685 0.7334440 0.7764682 0.7904089 0.8135746 0.8753066 0.8867294 0.9617831 1.0091225 1.0443547 1.0633649 1.0876376 1.1221881 1.1666548 1.1747398 1.2384909 1.2453962 1.4040726 1.4885468 1.5259778 1.5611083 1.5835589 1.6108251 1.6504616 1.6874029 1.6955022 1.7745329 1.8119404 1.8291368 1.8574478 1.9631256 1.9789679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 820.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 240.469 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.52381 0.66667 391 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560999 -3.6559614 -3.6555981 -3.6554602 -3.6468407 -3.6467323 -2.1716300 -2.1716109 -2.1713569 -2.1713123 -2.1712385 -2.1712021 -2.1707485 -2.1707364 -2.1700378 -2.1699646 -1.8231276 -0.6309698 -0.6111070 -0.6047029 -0.4135287 -0.4036914 0.0329699 0.0428405 0.1051246 0.1068112 0.1123466 0.1142446 0.1647688 0.1759202 0.1885698 0.1900203 0.2088711 0.2235546 0.4008135 0.4249295 0.4849231 0.5111312 0.6694156 0.7602407 0.7795385 0.8586961 0.8638835 0.9159575 0.9179926 0.9971012 1.0019257 1.0258112 1.0844749 1.1164807 1.1344770 1.1357444 1.2845512 1.2985817 1.4302678 1.4541556 1.4612095 1.5004650 1.5244458 1.5967664 1.6500170 1.6651821 1.7040783 1.7536092 1.7763085 1.8334481 1.9472972 1.9574632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 948.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 106.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 4.7 K= 1.04762 0.57143 0.66667 392 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571163 -3.6559210 -3.6556370 -3.6544457 -3.6469474 -3.6466240 -2.1716371 -2.1716103 -2.1713332 -2.1713111 -2.1712253 -2.1711890 -2.1707453 -2.1707279 -2.1700229 -2.1699454 -1.8231610 -0.6297949 -0.6114912 -0.6052354 -0.4219843 -0.3972018 0.0344484 0.0446331 0.0999982 0.1044220 0.1109740 0.1217741 0.1533544 0.1804019 0.1952875 0.1970186 0.2068479 0.2312229 0.4038812 0.4227475 0.4632795 0.5126542 0.6637319 0.7671204 0.7783967 0.8485804 0.8867638 0.8914838 0.9351225 1.0036037 1.0128093 1.0380030 1.0731722 1.1151245 1.1351322 1.1643843 1.2709517 1.3012341 1.3564456 1.4188539 1.4501481 1.4819597 1.5660132 1.6438144 1.6648594 1.6888465 1.7300394 1.7647543 1.7796712 1.8484425 1.9164971 1.9410025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 963.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 374.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.61905 0.66667 393 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580775 -3.6558281 -3.6557278 -3.6534924 -3.6470426 -3.6465293 -2.1716457 -2.1715862 -2.1713305 -2.1713051 -2.1712318 -2.1711802 -2.1707257 -2.1707032 -2.1700117 -2.1699273 -1.8231942 -0.6274501 -0.6120510 -0.6067219 -0.4295295 -0.3920738 0.0325206 0.0521509 0.0991893 0.0997085 0.1066033 0.1331422 0.1433096 0.1801184 0.2024862 0.2053522 0.2135530 0.2401268 0.3992626 0.4200844 0.4320007 0.4989464 0.6665911 0.7843748 0.7965852 0.8328341 0.8723050 0.9067512 0.9517275 0.9988495 1.0162679 1.0250631 1.0797936 1.1061849 1.1602653 1.2033718 1.2542616 1.2802137 1.3568410 1.3711873 1.4440293 1.4805868 1.5892942 1.6384610 1.6699552 1.7089949 1.7583925 1.7727380 1.8162914 1.8715601 1.8907664 1.9411276 1.9551684 1.9760388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1416.952 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 739.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 247.773 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.202 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 1.14286 0.66667 0.66667 394 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588358 -3.6558003 -3.6557547 -3.6527438 -3.6471181 -3.6464555 -2.1716682 -2.1715596 -2.1713260 -2.1713147 -2.1712308 -2.1711891 -2.1707119 -2.1706906 -2.1700119 -2.1699210 -1.8232227 -0.6242149 -0.6126376 -0.6090902 -0.4354376 -0.3885436 0.0295525 0.0619845 0.0945548 0.1017160 0.1019668 0.1352864 0.1437144 0.1823569 0.2082214 0.2092348 0.2259566 0.2488910 0.3843556 0.3967759 0.4244306 0.4807661 0.6783474 0.7985151 0.8063564 0.8331745 0.8691494 0.9170723 0.9565660 0.9910150 1.0078927 1.0380886 1.0628438 1.0926351 1.1892995 1.2120451 1.2350406 1.2842210 1.3627556 1.3994229 1.4513077 1.4912626 1.5792697 1.6085540 1.6697564 1.7006976 1.7237056 1.7686997 1.8249514 1.8801885 1.9011167 1.9424344 1.9666826 1.9931287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2238.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 883.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 298.402 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.19048 0.71429 0.66667 395 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593199 -3.6558467 -3.6557077 -3.6522675 -3.6471658 -3.6464084 -2.1716544 -2.1715247 -2.1713321 -2.1713055 -2.1712269 -2.1711689 -2.1707042 -2.1706819 -2.1700055 -2.1699185 -1.8232419 -0.6205238 -0.6130891 -0.6121295 -0.4391950 -0.3865359 0.0271835 0.0708819 0.0907611 0.0971115 0.1060474 0.1292723 0.1500344 0.1873493 0.2138869 0.2148085 0.2318672 0.2557712 0.3540828 0.3952221 0.4159763 0.4679873 0.6964968 0.7789846 0.8097870 0.8596729 0.8871242 0.9203393 0.9414630 0.9798877 1.0178750 1.0333836 1.0636239 1.0843287 1.1507388 1.2034559 1.2584787 1.3076835 1.4057390 1.4289191 1.4912769 1.5015539 1.5485730 1.5941606 1.6304787 1.6522817 1.6768662 1.7680458 1.7920243 1.8710518 1.9286241 1.9798939 1.9882573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 944.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 226.712 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.082 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 1.23810 0.76190 0.66667 396 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594876 -3.6558629 -3.6556913 -3.6521047 -3.6471827 -3.6463924 -2.1716555 -2.1715156 -2.1713322 -2.1713103 -2.1712237 -2.1711933 -2.1706988 -2.1706759 -2.1700149 -2.1699090 -1.8232486 -0.6178179 -0.6146225 -0.6132289 -0.4404838 -0.3858919 0.0262938 0.0749702 0.0892122 0.0948453 0.1082688 0.1266453 0.1517956 0.1899142 0.2155895 0.2217486 0.2303497 0.2585623 0.3414639 0.3985925 0.4080961 0.4640046 0.7086207 0.7639091 0.8124360 0.8698935 0.9115114 0.9151320 0.9285746 0.9882935 0.9900782 1.0420511 1.0752474 1.0816872 1.1325825 1.1910545 1.2680417 1.3207122 1.4294138 1.4674301 1.5004272 1.5296929 1.5303939 1.5540084 1.5939401 1.6318463 1.6842171 1.7335765 1.8008817 1.8642733 1.9238401 1.9798780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 995.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 125.411 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.292 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 4.0 K= 0.76190 0.23810 0.71429 397 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594867 -3.6558625 -3.6556907 -3.6521040 -3.6471820 -3.6463925 -2.1716492 -2.1715466 -2.1713051 -2.1712921 -2.1712166 -2.1711739 -2.1707229 -2.1706651 -2.1700405 -2.1699605 -1.8232491 -0.6180805 -0.6146083 -0.6126411 -0.4431704 -0.3828996 0.0234346 0.0757980 0.0883063 0.0938901 0.1089608 0.1259173 0.1571577 0.1898848 0.2155855 0.2217121 0.2340130 0.2412362 0.3410096 0.3983601 0.4335891 0.4587287 0.7487393 0.7878178 0.7939256 0.8260194 0.8649367 0.8758406 0.9438964 0.9981959 1.0114368 1.0588694 1.0702082 1.1361698 1.1482453 1.1557645 1.2390409 1.2408286 1.4196029 1.4890327 1.5349196 1.5657195 1.5725129 1.5837408 1.6383942 1.6692111 1.7022685 1.7548766 1.7816110 1.8256975 1.8528043 1.9889662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 822.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 262.888 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.502 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 1.00000 0.47619 0.71429 398 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560984 -3.6559614 -3.6555978 -3.6554600 -3.6468406 -3.6467299 -2.1716352 -2.1716189 -2.1713231 -2.1712950 -2.1712271 -2.1711927 -2.1707357 -2.1707260 -2.1700386 -2.1699507 -1.8231276 -0.6310110 -0.6110429 -0.6047034 -0.4121118 -0.4052240 0.0303429 0.0472417 0.1047155 0.1048799 0.1128027 0.1149225 0.1648195 0.1758715 0.1890893 0.1898519 0.2117191 0.2194734 0.3906363 0.4344060 0.4906195 0.5040134 0.6792723 0.7611583 0.7871499 0.8588726 0.8653717 0.9082539 0.9242798 0.9770836 0.9944449 1.0099241 1.0754465 1.1110482 1.1296710 1.1604244 1.3071734 1.3133151 1.4184766 1.4575540 1.4823261 1.5154861 1.5294473 1.5845552 1.6333886 1.6365742 1.6940437 1.7470393 1.7892932 1.8341935 1.9535536 1.9829535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1447.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1021.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 389.276 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.039 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.52381 0.71429 399 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566405 -3.6561438 -3.6554191 -3.6549232 -3.6468400 -3.6467315 -2.1716332 -2.1716181 -2.1713603 -2.1713153 -2.1712389 -2.1712006 -2.1707471 -2.1707443 -2.1700363 -2.1699605 -1.8230977 -0.6307989 -0.6110376 -0.6051380 -0.4128778 -0.4029766 0.0323635 0.0414982 0.1063947 0.1075717 0.1136253 0.1151790 0.1631737 0.1722659 0.1917231 0.1923173 0.2080887 0.2239975 0.3965578 0.4267203 0.4768265 0.5017743 0.6681229 0.7693749 0.7909437 0.8465877 0.8789094 0.8880609 0.9305206 0.9920613 1.0060260 1.0324116 1.0842522 1.1165570 1.1326484 1.1491553 1.2863926 1.3029375 1.4329728 1.4512313 1.4606406 1.5009200 1.5270457 1.5941836 1.6453055 1.6595292 1.7086937 1.7567842 1.7873477 1.8528167 1.9239620 1.9522506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1605.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 749.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 353.967 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.57143 0.71429 400 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576744 -3.6562431 -3.6553215 -3.6538976 -3.6469410 -3.6466285 -2.1716281 -2.1715786 -2.1713418 -2.1713086 -2.1712194 -2.1711867 -2.1707302 -2.1707125 -2.1700038 -2.1699395 -1.8230736 -0.6293152 -0.6112675 -0.6065090 -0.4196354 -0.3955692 0.0321787 0.0418423 0.1048215 0.1055549 0.1131280 0.1248684 0.1520523 0.1726880 0.1973202 0.2041691 0.2058469 0.2316844 0.3966481 0.4194967 0.4439241 0.4898023 0.6647208 0.7886035 0.8037463 0.8332775 0.8655122 0.8987768 0.9440112 0.9964706 1.0141061 1.0465871 1.0686892 1.1138158 1.1422951 1.1976415 1.2706669 1.3123041 1.3689259 1.4224185 1.4527898 1.4787482 1.5742396 1.6293931 1.6556277 1.6789948 1.7337733 1.7811718 1.7918670 1.8626015 1.9055657 1.9419989 1.9954020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1881.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 720.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 216.018 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.7 K= 1.14286 0.61905 0.71429 401 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585466 -3.6563278 -3.6552390 -3.6530389 -3.6470266 -3.6465433 -2.1716369 -2.1715434 -2.1713478 -2.1713212 -2.1712324 -2.1711876 -2.1707245 -2.1707067 -2.1700042 -2.1699127 -1.8230563 -0.6267494 -0.6116415 -0.6087432 -0.4253597 -0.3899258 0.0278012 0.0505072 0.1007043 0.1062929 0.1094419 0.1364758 0.1438160 0.1735075 0.2034642 0.2043281 0.2185540 0.2406140 0.3877155 0.4024357 0.4186197 0.4729878 0.6701370 0.7968385 0.8073078 0.8438392 0.8612872 0.9110034 0.9549433 0.9974139 1.0156242 1.0400366 1.0591551 1.0965470 1.1899480 1.2412082 1.2560966 1.2967091 1.3725723 1.3889703 1.4446091 1.4886382 1.5796777 1.6245607 1.6621100 1.7157067 1.7581143 1.7666359 1.8031455 1.8626542 1.8984543 1.9387610 1.9529706 1.9913776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1626.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 758.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.370 104.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 4.9 K= 1.19048 0.66667 0.71429 402 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591763 -3.6563897 -3.6551784 -3.6524215 -3.6470893 -3.6464816 -2.1716267 -2.1715296 -2.1713502 -2.1713303 -2.1712417 -2.1711805 -2.1707319 -2.1707168 -2.1700132 -2.1699349 -1.8230456 -0.6234259 -0.6120309 -0.6116764 -0.4294873 -0.3862495 0.0240063 0.0617881 0.0941577 0.1049254 0.1100127 0.1379540 0.1451459 0.1779643 0.2069862 0.2087971 0.2266087 0.2492853 0.3631830 0.3861759 0.4085069 0.4598396 0.6837386 0.7816829 0.8065819 0.8622855 0.8846714 0.9144224 0.9517119 0.9921709 1.0102806 1.0497765 1.0678968 1.0749113 1.1969018 1.2281078 1.2696984 1.3082205 1.3874380 1.4167444 1.4659344 1.5010445 1.5653608 1.5947210 1.6675871 1.6856488 1.6967955 1.7778764 1.8062853 1.8699204 1.9208487 1.9381616 1.9719362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 980.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 232.149 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 1.23810 0.71429 0.71429 403 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595068 -3.6564220 -3.6551475 -3.6520983 -3.6471220 -3.6464491 -2.1716382 -2.1715278 -2.1713551 -2.1713235 -2.1712434 -2.1711791 -2.1707173 -2.1707018 -2.1700020 -2.1699311 -1.8230406 -0.6199254 -0.6149586 -0.6122381 -0.4316469 -0.3844668 0.0219184 0.0724032 0.0868002 0.1022511 0.1129104 0.1344573 0.1488046 0.1833118 0.2117964 0.2146924 0.2247848 0.2551564 0.3434739 0.3817299 0.3993275 0.4537398 0.6989923 0.7647810 0.8042630 0.8762048 0.9075054 0.9218122 0.9343444 0.9909655 1.0056700 1.0471479 1.0574737 1.1047114 1.1618099 1.2114208 1.2862843 1.3243015 1.4138350 1.4668725 1.5032427 1.5092262 1.5528614 1.5752864 1.6021559 1.6405516 1.6835087 1.7472483 1.8137174 1.8916717 1.9211175 1.9682032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 836.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 241.975 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 1.00000 0.42857 0.76190 404 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565903 -3.6564594 -3.6550972 -3.6549665 -3.6469501 -3.6466231 -2.1716517 -2.1716098 -2.1713215 -2.1712954 -2.1712379 -2.1712089 -2.1707424 -2.1707202 -2.1700404 -2.1699837 -1.8231912 -0.6300892 -0.6113551 -0.6047970 -0.4218942 -0.3989701 0.0300900 0.0564247 0.0978878 0.0981477 0.1122356 0.1210153 0.1539482 0.1871112 0.1916166 0.1944511 0.2121289 0.2218497 0.3823229 0.4454994 0.4780538 0.5110559 0.6951396 0.7599295 0.7870092 0.8628084 0.8796059 0.9020288 0.9330839 0.9498278 0.9913420 0.9930592 1.0507773 1.0824868 1.1542717 1.1949730 1.3138205 1.3515038 1.3559390 1.4527915 1.4613878 1.5029573 1.5671953 1.6019399 1.6168983 1.6680867 1.6914362 1.7564932 1.7903618 1.8317563 1.9664337 1.9675909 1.9969336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 782.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 239.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.691 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 1.04762 0.47619 0.76190 405 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566396 -3.6561434 -3.6554180 -3.6549243 -3.6468399 -3.6467312 -2.1716433 -2.1716192 -2.1713362 -2.1713082 -2.1712365 -2.1711980 -2.1707456 -2.1707339 -2.1700389 -2.1699825 -1.8230977 -0.6308477 -0.6109629 -0.6051388 -0.4112583 -0.4047253 0.0291723 0.0466491 0.1050658 0.1060947 0.1140265 0.1162880 0.1631896 0.1723991 0.1915842 0.1926941 0.2114148 0.2191205 0.3867333 0.4359815 0.4833901 0.4936786 0.6801037 0.7702665 0.7997360 0.8486083 0.8771044 0.8863877 0.9290268 0.9692421 0.9889253 1.0267997 1.0757604 1.1162041 1.1327354 1.1632635 1.3049499 1.3254558 1.4157961 1.4541019 1.4968821 1.5171767 1.5286268 1.5753540 1.6204646 1.6391568 1.7032438 1.7495528 1.7909038 1.8565828 1.9295545 1.9737004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1398.760 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 746.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 234.347 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.714 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 1.09524 0.52381 0.76190 406 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572275 -3.6567463 -3.6548236 -3.6543450 -3.6468362 -3.6467320 -2.1716138 -2.1715830 -2.1713404 -2.1713137 -2.1712072 -2.1711903 -2.1707325 -2.1707160 -2.1700169 -2.1699378 -1.8230104 -0.6303113 -0.6108200 -0.6063983 -0.4106797 -0.4011864 0.0306323 0.0378542 0.1088180 0.1114482 0.1169647 0.1178358 0.1595934 0.1659495 0.1957216 0.1987377 0.2066073 0.2241089 0.3888942 0.4245222 0.4572516 0.4782774 0.6712440 0.7898615 0.8116152 0.8347048 0.8600264 0.8947188 0.9380070 0.9777989 1.0002490 1.0628012 1.0766103 1.1124891 1.1398664 1.1787151 1.2877232 1.3195490 1.4359172 1.4534937 1.4641143 1.5013420 1.5406481 1.5768148 1.6409821 1.6552896 1.7100709 1.7725767 1.8034582 1.8654010 1.8969110 1.9554435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 932.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.390 132.036 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 3.8 K= 1.14286 0.57143 0.76190 407 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581939 -3.6568426 -3.6547337 -3.6533941 -3.6469305 -3.6466363 -2.1716077 -2.1715550 -2.1713479 -2.1713222 -2.1712253 -2.1711882 -2.1707170 -2.1707125 -2.1699946 -2.1699171 -1.8229364 -0.6285747 -0.6108987 -0.6084925 -0.4157498 -0.3931231 0.0280013 0.0384160 0.1081913 0.1115818 0.1170326 0.1290068 0.1508115 0.1657424 0.1998719 0.2027896 0.2116731 0.2319120 0.3840561 0.4096624 0.4222384 0.4630153 0.6704936 0.7952458 0.8022106 0.8524039 0.8584419 0.9103021 0.9500483 0.9755428 1.0314502 1.0419719 1.0647803 1.1046338 1.1727169 1.2354747 1.2821374 1.3273458 1.3825597 1.4311490 1.4534611 1.4826587 1.5701713 1.6199111 1.6561679 1.6705897 1.7410595 1.7865225 1.8010171 1.8413513 1.9074634 1.9557891 1.9782699 1.9980307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1848.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 978.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 376.059 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.215 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.61905 0.76190 408 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589557 -3.6569178 -3.6546626 -3.6526479 -3.6470045 -3.6465616 -2.1716071 -2.1715278 -2.1713575 -2.1713276 -2.1712209 -2.1711817 -2.1707132 -2.1707069 -2.1699923 -2.1699089 -1.8228806 -0.6258705 -0.6113012 -0.6110879 -0.4197715 -0.3872693 0.0221894 0.0472006 0.1038063 0.1123052 0.1156684 0.1396996 0.1456907 0.1682821 0.2016168 0.2044562 0.2221740 0.2409545 0.3685496 0.3853386 0.4026185 0.4503587 0.6787481 0.7781738 0.8023162 0.8579398 0.8881997 0.9161748 0.9540064 0.9846501 1.0140465 1.0537756 1.0736718 1.0829517 1.2155739 1.2624497 1.2828921 1.3220823 1.3782009 1.4174302 1.4513677 1.4962145 1.5660371 1.6094625 1.6644940 1.7230272 1.7351191 1.7653967 1.7957079 1.8466959 1.9008819 1.9348852 1.9590291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 940.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 385.879 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.66667 0.76190 409 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594420 -3.6569667 -3.6546174 -3.6521734 -3.6470528 -3.6465141 -2.1716039 -2.1715201 -2.1713720 -2.1713297 -2.1712291 -2.1711754 -2.1707223 -2.1707055 -2.1700093 -2.1699353 -1.8228461 -0.6225717 -0.6145669 -0.6112875 -0.4223452 -0.3837968 0.0183865 0.0566163 0.0982709 0.1099050 0.1174752 0.1428493 0.1457662 0.1747667 0.2039290 0.2080033 0.2248041 0.2492759 0.3482149 0.3699513 0.3903590 0.4431165 0.6924513 0.7654568 0.7966923 0.8674741 0.9005174 0.9284460 0.9456738 0.9843500 1.0147547 1.0465665 1.0682428 1.1192351 1.2038990 1.2411555 1.2984613 1.3308676 1.3941155 1.4550298 1.4779334 1.5059396 1.5669800 1.5838156 1.6471008 1.6730757 1.6907054 1.7596025 1.8230320 1.8648150 1.9215127 1.9424176 1.9857089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1308.864 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1009.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 392.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.413 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.28571 0.71429 0.76190 410 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596106 -3.6569835 -3.6546028 -3.6520114 -3.6470695 -3.6464990 -2.1716183 -2.1715352 -2.1713906 -2.1713545 -2.1712638 -2.1711941 -2.1707430 -2.1707373 -2.1700317 -2.1699480 -1.8228345 -0.6199970 -0.6171193 -0.6113656 -0.4232311 -0.3826554 0.0170762 0.0611505 0.0953023 0.1086930 0.1185027 0.1419231 0.1472946 0.1786154 0.2077227 0.2093382 0.2218525 0.2529739 0.3400523 0.3646976 0.3852831 0.4408394 0.7004625 0.7596606 0.7928765 0.8726006 0.9030269 0.9358853 0.9359425 0.9972052 1.0075364 1.0327439 1.0792432 1.1463537 1.1817740 1.2230610 1.3104724 1.3316810 1.4043161 1.4811098 1.5041745 1.5284824 1.5517963 1.5826124 1.6093575 1.6277452 1.6907763 1.7443540 1.8236500 1.8851671 1.9483914 1.9675813 1.9721195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1275.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 984.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 379.584 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.556 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.38095 0.80952 411 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570615 -3.6569419 -3.6546095 -3.6544920 -3.6470557 -3.6465192 -2.1716743 -2.1716215 -2.1713009 -2.1712925 -2.1712513 -2.1712060 -2.1707482 -2.1707131 -2.1700424 -2.1699825 -1.8233127 -0.6282641 -0.6119972 -0.6049756 -0.4332019 -0.3941269 0.0324517 0.0671635 0.0886963 0.0919451 0.1089718 0.1296032 0.1434295 0.1955608 0.1984647 0.2013648 0.2128389 0.2278443 0.3785464 0.4568294 0.4606103 0.5197077 0.7129226 0.7572706 0.7806995 0.8704969 0.8994953 0.9001390 0.9235267 0.9431206 0.9824379 0.9919682 1.0244334 1.0565639 1.1595508 1.2276087 1.2826663 1.3498863 1.3905984 1.4008273 1.4667319 1.5132838 1.5576044 1.5649171 1.6385191 1.6918550 1.7510549 1.7713098 1.7888149 1.8340099 1.9280927 1.9288401 1.9815300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 948.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 248.839 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 1.04762 0.42857 0.80952 412 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571158 -3.6559199 -3.6556370 -3.6544467 -3.6469479 -3.6466243 -2.1716402 -2.1716037 -2.1713209 -2.1713031 -2.1712332 -2.1712103 -2.1707456 -2.1707213 -2.1700332 -2.1699777 -1.8231612 -0.6299351 -0.6112603 -0.6052371 -0.4210839 -0.3984307 0.0286804 0.0562918 0.0981273 0.0994676 0.1126069 0.1228976 0.1533897 0.1809690 0.1952326 0.1979239 0.2124128 0.2205775 0.3792654 0.4466410 0.4699341 0.5017612 0.6975434 0.7699128 0.7998760 0.8579209 0.8748419 0.8942912 0.9259413 0.9457852 0.9738332 1.0247347 1.0513461 1.0897745 1.1555148 1.1963818 1.3142265 1.3442928 1.3714462 1.4538182 1.4643743 1.5125835 1.5602152 1.5858119 1.6233216 1.6671839 1.7030207 1.7538961 1.7887229 1.8535094 1.9351134 1.9657717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1605.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.870 117.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 384.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.754 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 4.1 K= 1.09524 0.47619 0.80952 413 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572270 -3.6567473 -3.6548222 -3.6543459 -3.6468369 -3.6467315 -2.1716096 -2.1715988 -2.1713342 -2.1713152 -2.1712126 -2.1711888 -2.1707322 -2.1707208 -2.1700154 -2.1699648 -1.8230105 -0.6303636 -0.6107401 -0.6064002 -0.4091635 -0.4028157 0.0266082 0.0435549 0.1070046 0.1098025 0.1175685 0.1197586 0.1594878 0.1663289 0.1956957 0.1987788 0.2102990 0.2185500 0.3804925 0.4333982 0.4631784 0.4709235 0.6847315 0.7901680 0.8216139 0.8308321 0.8581467 0.8965668 0.9322706 0.9517071 0.9852145 1.0673712 1.0753632 1.1179587 1.1487848 1.1657746 1.3057294 1.3393404 1.4149383 1.4521438 1.5133204 1.5176846 1.5366571 1.5628038 1.6121623 1.6428459 1.7132304 1.7686328 1.7932706 1.8773849 1.8952805 1.9674959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1598.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1017.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 382.567 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.714 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.52381 0.80952 414 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577871 -3.6573328 -3.6542506 -3.6538007 -3.6468318 -3.6467340 -2.1715940 -2.1715707 -2.1713380 -2.1713263 -2.1712160 -2.1712021 -2.1707199 -2.1707157 -2.1700084 -2.1699212 -1.8228737 -0.6295506 -0.6104741 -0.6083626 -0.4070430 -0.3984576 0.0277815 0.0324643 0.1126586 0.1176682 0.1217355 0.1224136 0.1557517 0.1597884 0.1999330 0.2025051 0.2068862 0.2241049 0.3775511 0.4154760 0.4334310 0.4514581 0.6783385 0.7927083 0.7984868 0.8488020 0.8655949 0.9145911 0.9417347 0.9504889 1.0189201 1.0640216 1.0841794 1.1036865 1.1619637 1.2142684 1.2986649 1.3353033 1.4372599 1.4599579 1.4667921 1.5030155 1.5526446 1.5684732 1.6416736 1.6529074 1.7141042 1.7852642 1.8222275 1.8421085 1.8937996 1.9706541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 959.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 379.325 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.739 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.57143 0.80952 415 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586623 -3.6574216 -3.6541709 -3.6529438 -3.6469170 -3.6466473 -2.1715895 -2.1715408 -2.1713671 -2.1713395 -2.1712297 -2.1711854 -2.1707218 -2.1707140 -2.1700032 -2.1699140 -1.8227617 -0.6276378 -0.6109969 -0.6104172 -0.4105136 -0.3900824 0.0224064 0.0342033 0.1130175 0.1181326 0.1230607 0.1337671 0.1508829 0.1600153 0.1991571 0.2022240 0.2171973 0.2321691 0.3668684 0.3909386 0.4029796 0.4398828 0.6810019 0.7714632 0.7960931 0.8524024 0.8954824 0.9221725 0.9385076 0.9753557 1.0315070 1.0632190 1.0712984 1.0936317 1.2034876 1.2698505 1.3036751 1.3431691 1.3919862 1.4433747 1.4570808 1.4908994 1.5627021 1.6135608 1.6524938 1.6778936 1.7467942 1.7825375 1.8031114 1.8283226 1.9035330 1.9395133 1.9846543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1612.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1026.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 376.232 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.61905 0.80952 416 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592945 -3.6574857 -3.6541135 -3.6523290 -3.6469789 -3.6465848 -2.1715912 -2.1715154 -2.1713950 -2.1713451 -2.1712333 -2.1711805 -2.1707327 -2.1707214 -2.1700110 -2.1699191 -1.8226826 -0.6248931 -0.6141253 -0.6104732 -0.4130359 -0.3844006 0.0162526 0.0416512 0.1098511 0.1172709 0.1229039 0.1423813 0.1501424 0.1649391 0.1971185 0.2050099 0.2237974 0.2413600 0.3510227 0.3656665 0.3838543 0.4319956 0.6911859 0.7597327 0.7916046 0.8574794 0.8972387 0.9334995 0.9389243 0.9840900 1.0251481 1.0616458 1.0797548 1.1195934 1.2320540 1.2745657 1.3108588 1.3482671 1.3766249 1.4540966 1.4598377 1.5009262 1.5640361 1.6020740 1.6647514 1.7057375 1.7350031 1.7473226 1.8081117 1.8450049 1.8935898 1.9304724 1.9636824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 705.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 373.123 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.28571 0.66667 0.80952 417 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596266 -3.6575187 -3.6540831 -3.6520060 -3.6470111 -3.6465529 -2.1715690 -2.1715113 -2.1714010 -2.1713494 -2.1712377 -2.1711747 -2.1707204 -2.1706989 -2.1700026 -2.1699312 -1.8226418 -0.6217913 -0.6173821 -0.6105347 -0.4143607 -0.3815650 0.0130988 0.0474374 0.1067525 0.1155225 0.1234025 0.1455914 0.1505363 0.1721638 0.1974848 0.2069806 0.2230008 0.2486752 0.3406563 0.3506663 0.3727361 0.4279830 0.7010473 0.7577706 0.7844468 0.8594763 0.8923805 0.9338636 0.9410737 0.9897665 1.0239110 1.0476243 1.0992128 1.1710933 1.2135547 1.2484615 1.3203785 1.3434534 1.3879765 1.4700096 1.4950728 1.5165441 1.5853940 1.5962799 1.6241246 1.6601208 1.6931731 1.7539169 1.8326256 1.8709164 1.9056509 1.9374774 1.9987879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1325.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 761.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 482.035 Mflops Seclr4(Backtransform (CPU)) : 0.050 173.914 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.33333 0.85714 418 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575029 -3.6573991 -3.6541478 -3.6540451 -3.6471565 -3.6464244 -2.1717115 -2.1716390 -2.1713128 -2.1712873 -2.1712817 -2.1712107 -2.1707520 -2.1707053 -2.1700607 -2.1699954 -1.8234811 -0.6256610 -0.6128979 -0.6052221 -0.4452558 -0.3907044 0.0361266 0.0711797 0.0807701 0.0869712 0.1119351 0.1333741 0.1383056 0.1988966 0.2092511 0.2099308 0.2173305 0.2337467 0.3812166 0.4416815 0.4678371 0.5274781 0.7225242 0.7549584 0.7766360 0.8735604 0.8873563 0.9181863 0.9246970 0.9524052 0.9771885 0.9921441 1.0060554 1.0425135 1.1138276 1.2485969 1.2930566 1.3135068 1.4034422 1.4192428 1.4737797 1.5024172 1.5356193 1.5632451 1.6362462 1.6966334 1.7485675 1.7890204 1.8467072 1.8498774 1.8584778 1.9069351 1.9989656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 762.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 387.571 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.4, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.38095 0.85714 419 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575611 -3.6564180 -3.6551328 -3.6539981 -3.6470526 -3.6465224 -2.1716421 -2.1716055 -2.1713115 -2.1713015 -2.1712434 -2.1712070 -2.1707428 -2.1707002 -2.1700379 -2.1699704 -1.8232825 -0.6281208 -0.6118870 -0.6054255 -0.4323966 -0.3935750 0.0308829 0.0678838 0.0882597 0.0937404 0.1085280 0.1315014 0.1433531 0.1889147 0.2016652 0.2052204 0.2129949 0.2265637 0.3764837 0.4522505 0.4579382 0.5105404 0.7162855 0.7687244 0.7928134 0.8693919 0.8762068 0.9066143 0.9092351 0.9419759 0.9659036 1.0176647 1.0346822 1.0646618 1.1595285 1.2289019 1.2809555 1.3400804 1.4031754 1.4085426 1.4693537 1.5256947 1.5453339 1.5580774 1.6467798 1.6983067 1.7444491 1.7630456 1.7989654 1.8494563 1.8967384 1.9397704 1.9860709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2247.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 749.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 404.989 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.877 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.42857 0.85714 420 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576746 -3.6562432 -3.6553198 -3.6538990 -3.6469412 -3.6466292 -2.1716256 -2.1715727 -2.1713204 -2.1713166 -2.1712159 -2.1711962 -2.1707191 -2.1707157 -2.1700131 -2.1699669 -1.8230738 -0.6294654 -0.6110200 -0.6065143 -0.4188726 -0.3966146 0.0254940 0.0535643 0.0996888 0.1039845 0.1143612 0.1273650 0.1519895 0.1735485 0.1972939 0.2053186 0.2121441 0.2186732 0.3748147 0.4423649 0.4501549 0.4806554 0.7032272 0.7907985 0.8206952 0.8337812 0.8600613 0.9011286 0.9180141 0.9342953 0.9765867 1.0549493 1.0696245 1.1144935 1.1497818 1.1919974 1.3164979 1.3366004 1.3825390 1.4573595 1.4601455 1.5259592 1.5665715 1.5807293 1.6291337 1.6655773 1.7230891 1.7673424 1.7855708 1.8611162 1.9176974 1.9548222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2247.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 749.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 371.519 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.502 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.47619 0.85714 421 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577875 -3.6573328 -3.6542499 -3.6538014 -3.6468331 -3.6467340 -2.1715853 -2.1715815 -2.1713483 -2.1713368 -2.1712185 -2.1712052 -2.1707240 -2.1707110 -2.1700197 -2.1699588 -1.8228738 -0.6296021 -0.6103959 -0.6083661 -0.4060095 -0.3995557 0.0228779 0.0383540 0.1104852 0.1157668 0.1229010 0.1251829 0.1554386 0.1604374 0.1998891 0.2036627 0.2090002 0.2183261 0.3714875 0.4219672 0.4402589 0.4452472 0.6922254 0.7887592 0.7993330 0.8456607 0.8686388 0.9145183 0.9260656 0.9405599 1.0062065 1.0739572 1.1007427 1.1075168 1.1643738 1.1874442 1.3149055 1.3464209 1.4126437 1.4524790 1.5108643 1.5192681 1.5476448 1.5786947 1.6174664 1.6447377 1.7206905 1.7820747 1.8083326 1.8643603 1.8830526 1.9774062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 940.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 379.394 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.52381 0.85714 422 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583042 -3.6578872 -3.6537139 -3.6533023 -3.6468267 -3.6467371 -2.1715818 -2.1715612 -2.1713642 -2.1713559 -2.1712152 -2.1712078 -2.1707198 -2.1707189 -2.1700175 -2.1699197 -1.8226995 -0.6285833 -0.6108422 -0.6100302 -0.4021757 -0.3949872 0.0238145 0.0259915 0.1182063 0.1234805 0.1281024 0.1295555 0.1531332 0.1546366 0.1992099 0.2028910 0.2122216 0.2245788 0.3624989 0.3959239 0.4109047 0.4300520 0.6892101 0.7638522 0.7906737 0.8483130 0.8976447 0.9166038 0.9288762 0.9776276 1.0456174 1.0585009 1.0901837 1.0965322 1.1911901 1.2478566 1.3182850 1.3427610 1.4391857 1.4624081 1.4731984 1.5130758 1.5521607 1.5825129 1.6351577 1.6551769 1.7283043 1.7999277 1.8083991 1.8446304 1.8919272 1.9724684 1.9952958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 739.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 369.792 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.107 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.23810 0.57143 0.85714 423 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590682 -3.6579652 -3.6536452 -3.6525585 -3.6468999 -3.6466609 -2.1715745 -2.1715222 -2.1713690 -2.1713544 -2.1712141 -2.1711860 -2.1707137 -2.1707077 -2.1699988 -2.1699107 -1.8225648 -0.6265871 -0.6137856 -0.6098696 -0.4042180 -0.3867238 0.0161094 0.0289346 0.1197884 0.1237075 0.1295502 0.1388731 0.1540945 0.1562135 0.1939860 0.2036189 0.2211140 0.2329231 0.3487531 0.3675223 0.3842409 0.4212308 0.6950075 0.7492605 0.7857791 0.8513072 0.8992370 0.9109234 0.9418524 1.0044220 1.0364272 1.0783219 1.0879255 1.1111449 1.2268954 1.2925019 1.3219376 1.3571922 1.3981217 1.4539272 1.4733191 1.5023963 1.5641569 1.6106571 1.6464468 1.6881493 1.7434213 1.7759866 1.8076352 1.8397076 1.8891585 1.9246206 1.9854390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 762.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 181.216 Mflops Seclr4(Backtransform (CPU)) : 0.540 15.430 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 3.5 K= 1.28571 0.61905 0.85714 424 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595567 -3.6580151 -3.6536022 -3.6520853 -3.6469473 -3.6466129 -2.1715586 -2.1715035 -2.1714032 -2.1713527 -2.1712335 -2.1711792 -2.1707186 -2.1707168 -2.1700019 -2.1699141 -1.8224799 -0.6239082 -0.6169802 -0.6098267 -0.4055254 -0.3816703 0.0104676 0.0341796 0.1179005 0.1227887 0.1283601 0.1445453 0.1574650 0.1635759 0.1903987 0.2053042 0.2239546 0.2421965 0.3392660 0.3437630 0.3649922 0.4153503 0.7026957 0.7495219 0.7810951 0.8514216 0.8808395 0.9157215 0.9439155 1.0038661 1.0399810 1.0685759 1.1108354 1.1727259 1.2422780 1.2828326 1.3217322 1.3640986 1.3754718 1.4587186 1.4907141 1.5104928 1.5856955 1.6073336 1.6604912 1.6894374 1.7162862 1.7580829 1.8215771 1.8458435 1.8877333 1.9233107 1.9608402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1591.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 759.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 377.690 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.695 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 1.33333 0.66667 0.85714 425 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597247 -3.6580322 -3.6535869 -3.6519232 -3.6469628 -3.6465966 -2.1715361 -2.1715045 -2.1714165 -2.1713476 -2.1712326 -2.1711766 -2.1707291 -2.1707216 -2.1699840 -2.1699065 -1.8224509 -0.6216106 -0.6194394 -0.6098225 -0.4059759 -0.3799787 0.0085767 0.0365509 0.1167874 0.1219166 0.1281364 0.1459690 0.1587607 0.1687264 0.1890067 0.2061605 0.2228662 0.2471096 0.3333540 0.3386551 0.3560047 0.4132826 0.7050478 0.7574507 0.7752325 0.8467742 0.8773880 0.9176470 0.9392068 1.0075901 1.0374342 1.0624725 1.1346950 1.2200295 1.2296807 1.2524004 1.3310210 1.3473791 1.3817848 1.4621779 1.4924959 1.5392737 1.6164135 1.6185705 1.6387030 1.6463720 1.6897233 1.7680301 1.8346713 1.8690590 1.8817825 1.9192837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 755.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 243.810 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.128 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 1.00000 0.28571 0.90476 426 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579035 -3.6578188 -3.6537188 -3.6536349 -3.6472483 -3.6463364 -2.1716862 -2.1716352 -2.1712896 -2.1712709 -2.1712662 -2.1712013 -2.1707011 -2.1706445 -2.1700489 -2.1699994 -1.8236813 -0.6224620 -0.6139653 -0.6055136 -0.4573293 -0.3885186 0.0383601 0.0658449 0.0755245 0.0830455 0.1239286 0.1251536 0.1468247 0.2016022 0.2171984 0.2215690 0.2260076 0.2381758 0.3916404 0.4221897 0.4780661 0.5342471 0.7150430 0.7519827 0.7815494 0.8675709 0.8733879 0.9225977 0.9471888 0.9570468 0.9814319 0.9923093 1.0037060 1.0453967 1.0491589 1.2425127 1.2886017 1.3208127 1.4246053 1.4279484 1.4602173 1.4780837 1.5453961 1.5743639 1.6291532 1.6961612 1.7298659 1.7782719 1.8019823 1.8485230 1.8864629 1.9392369 1.9789204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 792.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 239.803 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.988 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 1.04762 0.33333 0.90476 427 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579652 -3.6569015 -3.6546425 -3.6535885 -3.6471518 -3.6464275 -2.1716770 -2.1716104 -2.1713080 -2.1712842 -2.1712561 -2.1712052 -2.1707347 -2.1706868 -2.1700459 -2.1699788 -1.8234507 -0.6255298 -0.6127724 -0.6056860 -0.4444205 -0.3901694 0.0344930 0.0734144 0.0798354 0.0890178 0.1097323 0.1335043 0.1403197 0.1955115 0.2092706 0.2117282 0.2190476 0.2326077 0.3801434 0.4338728 0.4684926 0.5179993 0.7273109 0.7675008 0.7871361 0.8682300 0.8745921 0.9094589 0.9195085 0.9454829 0.9638573 1.0010427 1.0339555 1.0535590 1.1141940 1.2513271 1.2841361 1.3074955 1.3999110 1.4383263 1.4860622 1.5026665 1.5245109 1.5666896 1.6442496 1.7036589 1.7275658 1.8049839 1.8259086 1.8548758 1.8704028 1.9066684 1.9929376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1612.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 752.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 382.609 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.033 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 1.09524 0.38095 0.90476 428 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580786 -3.6558270 -3.6557278 -3.6534924 -3.6470426 -3.6465304 -2.1716496 -2.1715661 -2.1713196 -2.1713026 -2.1712162 -2.1712070 -2.1707154 -2.1707052 -2.1700200 -2.1699753 -1.8231946 -0.6276768 -0.6116191 -0.6067318 -0.4299911 -0.3919303 0.0271778 0.0662303 0.0896261 0.0987216 0.1084734 0.1359457 0.1432368 0.1814874 0.2024562 0.2113357 0.2137990 0.2246099 0.3738750 0.4309799 0.4561474 0.4891176 0.7234729 0.7919545 0.8090623 0.8441253 0.8637299 0.8948831 0.9093197 0.9270947 0.9762121 1.0351602 1.0735141 1.0929991 1.1536438 1.2228853 1.2736150 1.3261661 1.4005293 1.4255003 1.4661557 1.5407242 1.5501268 1.5698391 1.6535538 1.7191222 1.7327791 1.7682975 1.8073532 1.8431906 1.8970456 1.9399108 1.9723503 1.9918718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1584.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 616.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 140.427 Mflops Seclr4(Backtransform (CPU)) : 0.700 11.835 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 4.5 K= 1.14286 0.42857 0.90476 429 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581953 -3.6568429 -3.6547319 -3.6533944 -3.6469314 -3.6466363 -2.1715951 -2.1715713 -2.1713399 -2.1713249 -2.1712055 -2.1711991 -2.1707205 -2.1707032 -2.1700144 -2.1699591 -1.8229367 -0.6287223 -0.6106553 -0.6085034 -0.4153901 -0.3936359 0.0210693 0.0482775 0.1028830 0.1108258 0.1184684 0.1330392 0.1504935 0.1669518 0.1998488 0.2084870 0.2138707 0.2166556 0.3684253 0.4178213 0.4410576 0.4551454 0.7107464 0.7859906 0.8024184 0.8437950 0.8675659 0.8941840 0.9247562 0.9383022 0.9993502 1.0629828 1.1111636 1.1225128 1.1599969 1.1843284 1.3236909 1.3340491 1.3698749 1.4582633 1.4701141 1.5193378 1.5936323 1.6072973 1.6365607 1.6615416 1.7339232 1.7822771 1.8012779 1.8388507 1.9100947 1.9531575 1.9770877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1598.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 746.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 196.317 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 2.8 K= 1.19048 0.47619 0.90476 430 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583042 -3.6578870 -3.6537139 -3.6533020 -3.6468275 -3.6467360 -2.1715719 -2.1715688 -2.1713558 -2.1713464 -2.1712112 -2.1712056 -2.1707210 -2.1707188 -2.1700147 -2.1699350 -1.8226996 -0.6286299 -0.6108473 -0.6099583 -0.4019996 -0.3951558 0.0183224 0.0316150 0.1150982 0.1236000 0.1280869 0.1336239 0.1522884 0.1556772 0.2005970 0.2048926 0.2098455 0.2200626 0.3591933 0.3970394 0.4210593 0.4257177 0.7021458 0.7571954 0.7882722 0.8455051 0.8790464 0.9155640 0.9307585 0.9830772 1.0365046 1.0726519 1.0914503 1.1182884 1.1842037 1.2184777 1.3269560 1.3424845 1.4110665 1.4583100 1.5165608 1.5210094 1.5545138 1.6073991 1.6278582 1.6421743 1.7382196 1.7946630 1.8061787 1.8664903 1.8713457 1.9847237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 618.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 322.952 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.23810 0.52381 0.90476 431 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587657 -3.6583957 -3.6532244 -3.6528599 -3.6468199 -3.6467402 -2.1715596 -2.1715387 -2.1713766 -2.1713651 -2.1712156 -2.1712002 -2.1707158 -2.1707078 -2.1700105 -2.1699120 -1.8225031 -0.6274939 -0.6136060 -0.6095271 -0.3963912 -0.3910395 0.0183993 0.0194912 0.1247527 0.1284400 0.1354692 0.1369071 0.1513209 0.1545923 0.1939682 0.2032999 0.2170526 0.2262670 0.3452324 0.3704769 0.3911730 0.4128677 0.7029470 0.7376469 0.7800631 0.8455274 0.8847064 0.9072019 0.9494512 1.0259889 1.0503754 1.0859491 1.0946858 1.1027465 1.2162029 1.2740302 1.3174635 1.3604403 1.4437072 1.4674966 1.4804936 1.5338064 1.5610654 1.5913029 1.6282198 1.6592890 1.7404270 1.8012906 1.8232740 1.8496044 1.8849553 1.9457282 1.9834327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1817.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 667.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 192.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.965 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 1.28571 0.57143 0.90476 432 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594005 -3.6584607 -3.6531693 -3.6522444 -3.6468805 -3.6466768 -2.1715381 -2.1715194 -2.1713890 -2.1713611 -2.1712204 -2.1711759 -2.1707046 -2.1706840 -2.1699929 -2.1699015 -1.8223631 -0.6255146 -0.6166081 -0.6093046 -0.3972633 -0.3833788 0.0097380 0.0226930 0.1265381 0.1299164 0.1336670 0.1437745 0.1553439 0.1615387 0.1870333 0.2042059 0.2233641 0.2348298 0.3333658 0.3429820 0.3664850 0.4039233 0.7063739 0.7361690 0.7765867 0.8478577 0.8742021 0.8977266 0.9490565 1.0278031 1.0550557 1.0882242 1.1153171 1.1623143 1.2431330 1.3007444 1.3154365 1.3779411 1.4059254 1.4528516 1.5050616 1.5139696 1.5806709 1.6190798 1.6463912 1.6876186 1.7301103 1.7865059 1.8125119 1.8500514 1.8827092 1.9136596 1.9701143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 768.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 380.919 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.945 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.33333 0.61905 0.90476 433 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597331 -3.6584949 -3.6531401 -3.6519234 -3.6469115 -3.6466441 -2.1715129 -2.1714749 -2.1714149 -2.1713461 -2.1712201 -2.1711644 -2.1707042 -2.1706837 -2.1699665 -2.1698887 -1.8222904 -0.6230331 -0.6195762 -0.6092177 -0.3977165 -0.3794707 0.0053169 0.0256252 0.1249871 0.1299175 0.1323385 0.1474606 0.1630609 0.1653747 0.1823549 0.2059886 0.2237607 0.2439130 0.3220109 0.3341605 0.3467554 0.3993212 0.7045169 0.7524386 0.7729810 0.8417864 0.8603722 0.9004067 0.9382085 1.0292978 1.0544296 1.0788591 1.1589305 1.2282429 1.2492323 1.2816934 1.3140290 1.3662351 1.3885016 1.4548274 1.4942782 1.5420420 1.6245322 1.6292526 1.6604510 1.6790515 1.6960186 1.7839039 1.8154701 1.8375272 1.8901400 1.9138766 1.9638579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1303.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 689.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.090 114.717 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.951 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 4.7 K= 1.00000 0.23810 0.95238 434 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582572 -3.6581923 -3.6533359 -3.6532731 -3.6473308 -3.6462591 -2.1717318 -2.1716481 -2.1712889 -2.1712634 -2.1712571 -2.1712000 -2.1706355 -2.1706268 -2.1700525 -2.1700109 -1.8238956 -0.6189103 -0.6151047 -0.6058266 -0.4687386 -0.3873385 0.0351788 0.0643314 0.0689356 0.0801816 0.1151987 0.1416260 0.1548113 0.2044065 0.2245510 0.2334540 0.2390689 0.2408150 0.4027206 0.4100606 0.4869576 0.5399987 0.6988787 0.7477227 0.7816723 0.8513614 0.8674079 0.9319338 0.9415252 0.9709259 0.9717987 1.0028330 1.0090207 1.0141113 1.0701563 1.2087268 1.2936696 1.3375968 1.4167236 1.4359661 1.4404500 1.4595545 1.5576522 1.5803487 1.6296559 1.7095787 1.7209769 1.7358763 1.7998425 1.8383468 1.8651495 1.9247983 1.9330946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 857.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 365.867 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.28571 0.95238 435 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583193 -3.6573586 -3.6541761 -3.6532256 -3.6472428 -3.6463404 -2.1716829 -2.1715975 -2.1712733 -2.1712708 -2.1712538 -2.1712017 -2.1706878 -2.1706657 -2.1700244 -2.1700123 -1.8236507 -0.6223455 -0.6138301 -0.6059965 -0.4564173 -0.3880498 0.0370871 0.0665929 0.0760234 0.0853926 0.1215949 0.1241236 0.1489797 0.2002471 0.2170208 0.2192355 0.2297949 0.2373021 0.3913932 0.4148780 0.4783923 0.5240327 0.7226715 0.7646293 0.7881002 0.8629130 0.8651841 0.9185295 0.9361447 0.9487887 0.9648070 0.9987440 1.0288838 1.0494238 1.0658559 1.2430870 1.2846088 1.3036822 1.4154112 1.4515522 1.4739020 1.4899988 1.5268037 1.5789553 1.6377990 1.6987183 1.7133141 1.7652537 1.8142065 1.8631131 1.8866852 1.9441769 1.9606444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 742.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 484.443 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.763 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.33333 0.95238 436 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584295 -3.6563323 -3.6552134 -3.6531362 -3.6471385 -3.6464381 -2.1716782 -2.1715811 -2.1713084 -2.1712909 -2.1712225 -2.1712046 -2.1707017 -2.1706883 -2.1700262 -2.1699811 -1.8233621 -0.6251238 -0.6124716 -0.6070323 -0.4417765 -0.3887493 0.0305044 0.0765403 0.0795178 0.0944115 0.1052699 0.1339544 0.1446091 0.1894442 0.2092716 0.2128809 0.2233527 0.2308802 0.3791926 0.4139135 0.4668326 0.4955677 0.7385374 0.7936758 0.8000614 0.8505002 0.8579268 0.8936840 0.9161965 0.9187357 0.9789355 1.0223926 1.0726058 1.0869126 1.1151744 1.2474378 1.2605849 1.2900889 1.4016454 1.4546241 1.4701014 1.5308823 1.5429049 1.5741297 1.6535608 1.7011166 1.7348952 1.7774387 1.8395363 1.8631035 1.8867427 1.9090349 1.9628305 1.9779028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1571.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 733.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 357.658 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.118 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.14286 0.38095 0.95238 437 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585475 -3.6563274 -3.6552368 -3.6530389 -3.6470264 -3.6465429 -2.1716292 -2.1715712 -2.1713228 -2.1713047 -2.1711974 -2.1711955 -2.1707099 -2.1706977 -2.1700147 -2.1699677 -1.8230567 -0.6269732 -0.6112165 -0.6087629 -0.4261030 -0.3893274 0.0221685 0.0612251 0.0930192 0.1059570 0.1109456 0.1411471 0.1434538 0.1750451 0.2034659 0.2105425 0.2194764 0.2219639 0.3700354 0.4043247 0.4512296 0.4630411 0.7318627 0.7844803 0.8074752 0.8414651 0.8639368 0.8779432 0.9157364 0.9413299 0.9990403 1.0521121 1.1159118 1.1234232 1.1443444 1.2099900 1.2682973 1.3149400 1.3766495 1.4411772 1.4769716 1.5289434 1.5811939 1.6167379 1.6602646 1.7240977 1.7266228 1.7876434 1.8127387 1.8255274 1.9152661 1.9240762 1.9427781 1.9842910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1832.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 634.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 335.816 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 1.19048 0.42857 0.95238 438 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586636 -3.6574212 -3.6541699 -3.6529441 -3.6469171 -3.6466467 -2.1715823 -2.1715562 -2.1713473 -2.1713223 -2.1712032 -2.1711978 -2.1707224 -2.1707045 -2.1700128 -2.1699306 -1.8227619 -0.6277725 -0.6110118 -0.6101964 -0.4108229 -0.3897345 0.0159811 0.0409908 0.1073501 0.1191410 0.1245619 0.1395236 0.1498834 0.1617008 0.2017169 0.2062303 0.2127150 0.2202584 0.3591354 0.3899131 0.4305135 0.4315035 0.7190808 0.7530628 0.7893865 0.8427066 0.8588074 0.9162941 0.9278940 0.9879402 1.0278054 1.0722555 1.1053389 1.1419605 1.1834259 1.1888387 1.3289484 1.3355470 1.3427476 1.4742241 1.4850514 1.5143943 1.6184879 1.6424546 1.6458733 1.6592599 1.7534759 1.7866714 1.8077637 1.8330837 1.8799231 1.9564983 1.9825014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1612.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 663.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 231.527 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 1.23810 0.47619 0.95238 439 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587667 -3.6583955 -3.6532255 -3.6528598 -3.6468211 -3.6467397 -2.1715502 -2.1715477 -2.1713917 -2.1713678 -2.1712149 -2.1712080 -2.1707297 -2.1707277 -2.1700094 -2.1699311 -1.8225032 -0.6275340 -0.6136122 -0.6094666 -0.3973653 -0.3899778 0.0133067 0.0239495 0.1204017 0.1319450 0.1327316 0.1431523 0.1516787 0.1539763 0.1967244 0.2023575 0.2129595 0.2235820 0.3438909 0.3709173 0.4004776 0.4108566 0.7137654 0.7283314 0.7765898 0.8363214 0.8674268 0.9128506 0.9579738 1.0415656 1.0658311 1.0804606 1.0863855 1.1207064 1.2091513 1.2448655 1.3037768 1.3622609 1.4190130 1.4582158 1.5313964 1.5371118 1.5635427 1.6253161 1.6310358 1.6457027 1.7561026 1.8067202 1.8223619 1.8496232 1.8689933 1.9738377 1.9828652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 732.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 365.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 1.8 K= 1.28571 0.52381 0.95238 440 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591629 -3.6588468 -3.6527943 -3.6524839 -3.6468122 -3.6467445 -2.1715423 -2.1715292 -2.1714028 -2.1713968 -2.1712242 -2.1711942 -2.1707236 -2.1707115 -2.1700034 -2.1699065 -1.8223021 -0.6263796 -0.6164048 -0.6090108 -0.3901110 -0.3869433 0.0114360 0.0138826 0.1312917 0.1329980 0.1393644 0.1414531 0.1537727 0.1626573 0.1870852 0.2018521 0.2205997 0.2292184 0.3282556 0.3458666 0.3736656 0.3954190 0.7102591 0.7240221 0.7712454 0.8350083 0.8729257 0.8949988 0.9571639 1.0536544 1.0691550 1.1057693 1.1138451 1.1459856 1.2341371 1.2895056 1.2945112 1.3900715 1.4434137 1.4781060 1.4871216 1.5596494 1.5808622 1.6007169 1.6294614 1.6594720 1.7397018 1.8160949 1.8441117 1.8522358 1.8753204 1.9213030 1.9730949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 831.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 372.693 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.33333 0.57143 0.95238 441 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596517 -3.6588977 -3.6527516 -3.6520118 -3.6468580 -3.6466951 -2.1715161 -2.1714925 -2.1714051 -2.1713686 -2.1712162 -2.1711659 -2.1707166 -2.1707091 -2.1699729 -2.1698880 -1.8221747 -0.6245166 -0.6192151 -0.6087739 -0.3901600 -0.3804195 0.0038603 0.0159115 0.1315703 0.1359596 0.1361696 0.1480125 0.1597176 0.1692085 0.1789365 0.2055491 0.2242861 0.2387612 0.3187804 0.3221260 0.3506873 0.3869606 0.7012878 0.7431284 0.7696975 0.8387025 0.8547182 0.8884728 0.9408257 1.0534220 1.0693596 1.0950592 1.1683913 1.2147161 1.2525624 1.2876012 1.3093070 1.3996266 1.4129762 1.4477346 1.5182396 1.5373033 1.6127485 1.6411767 1.6538489 1.6776861 1.7201892 1.7982290 1.8159152 1.8368596 1.8908875 1.9133610 1.9559887 1.9910939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 888.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 341.348 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.611 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.38095 0.61905 0.95238 442 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598205 -3.6589146 -3.6527363 -3.6518490 -3.6468738 -3.6466783 -2.1714792 -2.1714586 -2.1713888 -2.1713651 -2.1712103 -2.1711593 -2.1707233 -2.1707214 -2.1699669 -2.1698910 -1.8221312 -0.6226588 -0.6213807 -0.6087022 -0.3901738 -0.3782039 0.0013245 0.0169839 0.1304871 0.1356057 0.1361082 0.1534025 0.1608321 0.1706177 0.1762424 0.2077767 0.2240100 0.2462751 0.3053626 0.3249927 0.3373627 0.3843095 0.6982511 0.7574009 0.7685087 0.8373659 0.8419760 0.8899748 0.9318962 1.0549383 1.0701690 1.0895473 1.2003175 1.2509102 1.2596217 1.2918873 1.2937055 1.3822438 1.4016867 1.4569043 1.4936311 1.5605911 1.6468013 1.6526057 1.6662863 1.6873178 1.6946581 1.7823251 1.8163244 1.8218156 1.8957243 1.9129909 1.9614563 1.9722331 1.9983075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 938.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 379.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.289 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.19048 1.00000 443 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6585526 -3.6585104 -3.6530090 -3.6529665 -3.6474023 -3.6461923 -2.1717344 -2.1716115 -2.1712957 -2.1712875 -2.1712294 -2.1712074 -2.1706135 -2.1706018 -2.1700650 -2.1700257 -1.8241049 -0.6162250 -0.6152950 -0.6061320 -0.4788713 -0.3869253 0.0278329 0.0621481 0.0678330 0.0783956 0.1073083 0.1556393 0.1619085 0.2072494 0.2309058 0.2418133 0.2456737 0.2576875 0.3837336 0.4356300 0.4938734 0.5447068 0.6814105 0.7427384 0.7696544 0.8265624 0.8674589 0.9116847 0.9266269 0.9520370 0.9851297 1.0243562 1.0303889 1.0363606 1.0981908 1.1871317 1.2915885 1.3328825 1.3885606 1.4233906 1.4408288 1.4468937 1.5390464 1.5921669 1.6425105 1.6915834 1.7444293 1.7518180 1.7959927 1.8081330 1.8554141 1.8813494 1.9054683 1.9736918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1314.426 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 985.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 381.607 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.170 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.23810 1.00000 444 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6586168 -3.6577810 -3.6537452 -3.6529206 -3.6473248 -3.6462649 -2.1717357 -2.1716078 -2.1712970 -2.1712670 -2.1712559 -2.1712084 -2.1706800 -2.1706547 -2.1700446 -2.1700264 -1.8238647 -0.6188130 -0.6149687 -0.6063289 -0.4676982 -0.3869923 0.0350188 0.0633701 0.0697223 0.0829059 0.1154047 0.1373055 0.1570348 0.2039570 0.2242187 0.2292678 0.2402573 0.2438907 0.3959441 0.4103677 0.4867886 0.5286309 0.7090918 0.7598696 0.7840857 0.8502006 0.8625348 0.9270917 0.9366920 0.9655859 0.9731595 0.9772792 1.0074107 1.0475363 1.0862172 1.2083187 1.2880909 1.3146469 1.4146552 1.4569158 1.4615529 1.4654603 1.5596823 1.5618888 1.6378544 1.6972737 1.7040517 1.7425055 1.8132862 1.8476303 1.8690383 1.9173361 1.9339577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 980.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 180.052 Mflops Seclr4(Backtransform (CPU)) : 0.730 11.747 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 3.7 K= 1.09524 0.28571 1.00000 445 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587194 -3.6568256 -3.6547105 -3.6528372 -3.6472269 -3.6463551 -2.1716771 -2.1715926 -2.1712917 -2.1712777 -2.1712476 -2.1712005 -2.1706917 -2.1706664 -2.1700292 -2.1700102 -1.8235613 -0.6219934 -0.6134979 -0.6073892 -0.4534924 -0.3869073 0.0337145 0.0682768 0.0787983 0.0911733 0.1132940 0.1247758 0.1527850 0.1965973 0.2164453 0.2173655 0.2348228 0.2360096 0.3917039 0.3964308 0.4766619 0.4999814 0.7400717 0.7932730 0.7964897 0.8509197 0.8548533 0.9012820 0.9036661 0.9390898 0.9777865 1.0163348 1.0451197 1.0769616 1.0999220 1.2396977 1.2671327 1.2685570 1.4154977 1.4736522 1.4792045 1.5241547 1.5268944 1.5854642 1.6500906 1.6675535 1.7169713 1.7518959 1.8425026 1.8816780 1.8872167 1.9236484 1.9522263 1.9638994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 936.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 371.519 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.33333 1.00000 446 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6588370 -3.6558004 -3.6557536 -3.6527434 -3.6471169 -3.6464567 -2.1716559 -2.1715835 -2.1713127 -2.1713106 -2.1712021 -2.1711963 -2.1706940 -2.1706881 -2.1700172 -2.1700006 -1.8232232 -0.6244843 -0.6120209 -0.6091193 -0.4374427 -0.3865860 0.0251847 0.0753841 0.0822393 0.1018458 0.1033058 0.1349734 0.1488696 0.1837454 0.2091382 0.2127680 0.2273854 0.2285223 0.3775343 0.3893190 0.4623512 0.4685223 0.7500080 0.7857555 0.8151380 0.8387429 0.8590324 0.8681116 0.9010579 0.9497130 0.9998894 1.0445013 1.1075200 1.1163430 1.1249119 1.2332218 1.2360066 1.2722871 1.3945582 1.4436913 1.4891811 1.5461849 1.5744408 1.6098351 1.6645927 1.6891195 1.7384526 1.7633823 1.8600157 1.8702206 1.9088474 1.9097027 1.9176113 1.9328438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 934.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 369.585 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.38095 1.00000 447 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589566 -3.6569182 -3.6546611 -3.6526479 -3.6470046 -3.6465609 -2.1715937 -2.1715486 -2.1713358 -2.1713080 -2.1712007 -2.1711888 -2.1707168 -2.1706961 -2.1700099 -2.1699311 -1.8228810 -0.6260765 -0.6113188 -0.6107128 -0.4209204 -0.3860153 0.0166149 0.0534047 0.0979105 0.1143789 0.1162696 0.1446476 0.1461522 0.1700852 0.2042997 0.2080930 0.2186812 0.2237699 0.3636015 0.3786205 0.4380488 0.4424889 0.7395983 0.7520987 0.7940156 0.8370061 0.8464388 0.9076501 0.9234150 0.9914830 1.0242648 1.0698255 1.1179686 1.1549802 1.1607134 1.1952223 1.2692521 1.2993959 1.3475128 1.4641905 1.5016528 1.5175289 1.6147396 1.6655863 1.6692819 1.7169308 1.7332580 1.7924985 1.8192364 1.8244176 1.8672261 1.9444440 1.9487714 1.9632712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 942.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 366.599 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.42857 1.00000 448 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590679 -3.6579653 -3.6536454 -3.6525581 -3.6469004 -3.6466600 -2.1715604 -2.1715350 -2.1713702 -2.1713566 -2.1712037 -2.1711804 -2.1707269 -2.1707168 -2.1700069 -2.1699292 -1.8225650 -0.6267021 -0.6138034 -0.6096831 -0.4054185 -0.3852715 0.0107222 0.0324749 0.1126053 0.1274821 0.1309243 0.1472502 0.1516702 0.1585595 0.2010020 0.2017606 0.2113987 0.2241772 0.3463312 0.3659730 0.4096712 0.4175736 0.7201793 0.7306339 0.7760140 0.8241090 0.8586090 0.9117345 0.9668080 1.0478869 1.0605446 1.0827024 1.0933387 1.1437108 1.2034605 1.2144199 1.2915782 1.3481823 1.3483672 1.4740235 1.5073899 1.5397160 1.6236293 1.6482364 1.6615019 1.6797734 1.7829127 1.7997740 1.8090294 1.8257061 1.8440551 1.9767788 1.9813855 1.9889904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 907.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 376.137 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.28571 0.47619 1.00000 449 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591619 -3.6588489 -3.6527936 -3.6524844 -3.6468137 -3.6467424 -2.1715536 -2.1715175 -2.1713877 -2.1713869 -2.1712146 -2.1712111 -2.1707315 -2.1707068 -2.1700000 -2.1698889 -1.8223022 -0.6264109 -0.6164106 -0.6089631 -0.3923994 -0.3844987 0.0082127 0.0159776 0.1259685 0.1362352 0.1376892 0.1462847 0.1569968 0.1622346 0.1907908 0.1976709 0.2160746 0.2269168 0.3271193 0.3491503 0.3828765 0.3930016 0.7047827 0.7261137 0.7675589 0.8180860 0.8693942 0.9026611 0.9687426 1.0768167 1.0821795 1.1082692 1.1235707 1.1265969 1.2291782 1.2657163 1.2708477 1.3850640 1.4327589 1.4527298 1.5337851 1.5772072 1.5828212 1.6286345 1.6334580 1.6520065 1.7617005 1.8267625 1.8312883 1.8494462 1.8697453 1.9520873 1.9594159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 934.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 419.337 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.33333 0.52381 1.00000 450 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594837 -3.6592296 -3.6524300 -3.6521802 -3.6468024 -3.6467496 -2.1715046 -2.1715005 -2.1714060 -2.1713853 -2.1712135 -2.1711904 -2.1707197 -2.1706844 -2.1699916 -2.1698702 -1.8221142 -0.6253376 -0.6189908 -0.6085268 -0.3838639 -0.3830707 0.0047425 0.0083362 0.1369834 0.1371382 0.1401622 0.1424497 0.1649644 0.1714452 0.1788772 0.2021449 0.2228037 0.2331912 0.3128407 0.3241164 0.3582245 0.3773805 0.6950756 0.7370406 0.7653298 0.8186594 0.8723424 0.8830684 0.9479225 1.0775293 1.0810153 1.1097598 1.1684832 1.1947261 1.2471696 1.2654592 1.3062969 1.4126033 1.4438758 1.4728597 1.5105650 1.5676004 1.6103097 1.6316474 1.6339693 1.6543206 1.7359872 1.8272667 1.8402433 1.8532620 1.8708834 1.9236553 1.9683311 1.9911907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 949.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 367.896 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.38095 0.57143 1.00000 451 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598160 -3.6592652 -3.6524008 -3.6518613 -3.6468346 -3.6467153 -2.1714849 -2.1714687 -2.1714090 -2.1713828 -2.1712126 -2.1711595 -2.1707389 -2.1707223 -2.1699690 -2.1698885 -1.8220164 -0.6236875 -0.6213778 -0.6083259 -0.3835074 -0.3782256 -0.0009305 0.0092386 0.1359424 0.1382075 0.1392863 0.1524375 0.1641532 0.1725144 0.1750941 0.2096232 0.2245897 0.2459108 0.2981508 0.3096292 0.3399495 0.3711024 0.6900643 0.7543030 0.7650880 0.8226262 0.8484315 0.8852427 0.9302065 1.0797889 1.0839049 1.1011929 1.2105895 1.2446673 1.2514428 1.2768077 1.3255012 1.4170017 1.4198758 1.4560146 1.5120896 1.5629098 1.6399875 1.6479675 1.6655718 1.6835957 1.7129512 1.7896941 1.8108612 1.8468299 1.8907134 1.9225369 1.9474554 1.9574799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 934.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 375.957 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 1.6 K= 0.28571 0.28571 0.28571 452 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596091 -3.6569830 -3.6546007 -3.6520096 -3.6470688 -3.6464967 -2.1716188 -2.1715273 -2.1713273 -2.1713180 -2.1711967 -2.1711617 -2.1707115 -2.1706567 -2.1700053 -2.1699389 -1.8228348 -0.6202470 -0.6170924 -0.6109625 -0.4254062 -0.3800020 0.0135055 0.0597675 0.0933363 0.1115274 0.1195707 0.1400802 0.1542960 0.1784054 0.2093625 0.2149130 0.2218289 0.2290096 0.3394259 0.3659579 0.4172002 0.4358531 0.7217835 0.7689052 0.7878510 0.7930186 0.8770169 0.8815566 0.9924373 1.0324669 1.0626544 1.0861700 1.1163549 1.1280159 1.1712422 1.1848403 1.2354283 1.2392302 1.3684250 1.5039304 1.5423571 1.5737425 1.6038902 1.6224296 1.6714967 1.6991846 1.7314184 1.7867869 1.7891440 1.8347565 1.8753603 1.9470110 1.9487804 1.9960805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 957.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 371.123 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.33333 0.28571 453 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597233 -3.6580325 -3.6535865 -3.6519222 -3.6469625 -3.6465952 -2.1715488 -2.1714984 -2.1713822 -2.1713476 -2.1711923 -2.1711709 -2.1707320 -2.1707058 -2.1699827 -2.1699240 -1.8224512 -0.6218039 -0.6194002 -0.6095962 -0.4082308 -0.3770941 0.0051505 0.0347449 0.1097040 0.1286731 0.1295845 0.1544630 0.1585230 0.1682077 0.1966943 0.2062468 0.2171750 0.2228423 0.3358029 0.3380917 0.3939093 0.4084945 0.6982503 0.7498130 0.7735885 0.7796452 0.8879940 0.8955374 0.9849948 1.0763930 1.0933230 1.0951531 1.1566357 1.1746852 1.1908162 1.2231327 1.2424826 1.2767152 1.3391115 1.4754515 1.5830528 1.5984328 1.6317195 1.6399191 1.6868886 1.7083355 1.7232079 1.8220900 1.8233560 1.8561596 1.8906037 1.8990705 1.9079119 1.9820231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 938.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 374.369 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.015 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.38095 0.38095 0.28571 454 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598215 -3.6589173 -3.6527357 -3.6518492 -3.6468742 -3.6466781 -2.1715149 -2.1714770 -2.1714095 -2.1713880 -2.1711975 -2.1711869 -2.1707399 -2.1707327 -2.1699765 -2.1699110 -1.8221313 -0.6227900 -0.6213313 -0.6086007 -0.3933605 -0.3744403 -0.0005637 0.0148804 0.1236083 0.1372899 0.1373281 0.1600059 0.1690036 0.1724654 0.1822391 0.2080170 0.2095930 0.2239950 0.3091289 0.3363688 0.3613340 0.3804908 0.6848420 0.7357727 0.7703676 0.7723524 0.8974816 0.8991720 0.9580919 1.0828460 1.1114459 1.1280421 1.1784437 1.1805203 1.2229237 1.2738861 1.2857164 1.3420378 1.3549277 1.4639939 1.5809225 1.6109498 1.6428674 1.6713531 1.6832271 1.7122623 1.7155633 1.7534393 1.8393325 1.8794439 1.8978724 1.9069213 1.9455473 1.9860523 1.9958041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2190.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 842.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 365.010 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.42857 0.42857 0.28571 455 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598913 -3.6595552 -3.6521247 -3.6517961 -3.6468104 -3.6467382 -2.1714892 -2.1714626 -2.1714396 -2.1713987 -2.1712031 -2.1711952 -2.1707296 -2.1707228 -2.1699733 -2.1698953 -1.8219023 -0.6233284 -0.6227176 -0.6079688 -0.3825807 -0.3722009 -0.0036407 0.0011688 0.1357408 0.1401814 0.1417909 0.1542770 0.1686684 0.1702169 0.1947599 0.2150671 0.2200090 0.2249372 0.2858943 0.3237996 0.3353127 0.3547775 0.6803142 0.7320555 0.7670871 0.7704483 0.8912376 0.9050370 0.9378679 1.0863746 1.1163919 1.1494750 1.1743828 1.1782603 1.2404198 1.3414290 1.3599744 1.3676665 1.4433342 1.4709451 1.5689369 1.5997828 1.6260269 1.6364721 1.6489108 1.6826055 1.7180252 1.7833230 1.8225524 1.8815084 1.9216477 1.9353494 1.9916487 1.9967049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 822.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 374.615 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.546 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.47619 0.28571 456 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599284 -3.6598886 -3.6518067 -3.6517690 -3.6467771 -3.6467700 -2.1714739 -2.1714625 -2.1714448 -2.1714391 -2.1712195 -2.1711913 -2.1707679 -2.1707593 -2.1699976 -2.1699160 -1.8217829 -0.6235552 -0.6234416 -0.6076661 -0.3772889 -0.3705471 -0.0058214 -0.0048062 0.1419950 0.1435216 0.1472102 0.1513340 0.1587294 0.1634714 0.2082399 0.2237754 0.2254406 0.2485558 0.2695586 0.2855732 0.3347624 0.3379993 0.6792778 0.7390976 0.7630154 0.7643447 0.8909557 0.9093804 0.9206177 1.0897686 1.1161415 1.1503983 1.1728233 1.1993770 1.2236957 1.3939088 1.4077424 1.4288594 1.4909241 1.5302150 1.5553807 1.5663999 1.5693592 1.5994633 1.6215365 1.6279135 1.7065546 1.8405026 1.8696380 1.9037320 1.9246962 1.9358194 1.9593660 1.9919441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 949.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 414.730 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.00000 1.00000 0.28571 457 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591079 -3.6591079 -3.6523989 -3.6523989 -3.6475362 -3.6460702 -2.1717958 -2.1716634 -2.1712812 -2.1712812 -2.1712042 -2.1712042 -2.1706487 -2.1706356 -2.1700937 -2.1700440 -1.8245608 -0.6194484 -0.6067987 -0.6067987 -0.4958804 -0.3906376 0.0117063 0.0477034 0.0792478 0.0792478 0.0886699 0.1758701 0.1758701 0.2121982 0.2428000 0.2473393 0.2870372 0.3297160 0.3297160 0.4731751 0.5523902 0.5523902 0.6447950 0.6800109 0.7045563 0.7776729 0.8110773 0.8994253 0.8994253 0.9625937 1.0193473 1.0768497 1.0768497 1.1218341 1.2163667 1.2207023 1.2207023 1.3079451 1.3765762 1.3765762 1.3813220 1.3941339 1.4325997 1.6249613 1.6805041 1.6805041 1.6815492 1.7198828 1.7364581 1.8057965 1.8057965 1.9265513 1.9265513 1.9731598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 801.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 368.077 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.635 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.7, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.28571 0.33333 458 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596263 -3.6575187 -3.6540822 -3.6520059 -3.6470102 -3.6465518 -2.1715826 -2.1715097 -2.1713538 -2.1713464 -2.1711909 -2.1711756 -2.1707189 -2.1707127 -2.1699838 -2.1699414 -1.8226421 -0.6219576 -0.6173900 -0.6102562 -0.4162207 -0.3792174 0.0096936 0.0463858 0.1024301 0.1205097 0.1244249 0.1478262 0.1534529 0.1722645 0.2035029 0.2070145 0.2233798 0.2248966 0.3407121 0.3510667 0.4063294 0.4218184 0.7117629 0.7569804 0.7799350 0.7867024 0.8862737 0.8979206 0.9842522 1.0516599 1.0690916 1.0922029 1.1175318 1.1390248 1.2029634 1.2147653 1.2423872 1.2582312 1.3606654 1.4837920 1.5465774 1.5951553 1.6006123 1.6299554 1.6720854 1.7063370 1.7380250 1.7846996 1.8091662 1.8696283 1.8770007 1.9182083 1.9217086 1.9998563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 785.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 363.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.33333 0.33333 459 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597330 -3.6584959 -3.6531399 -3.6519249 -3.6469125 -3.6466435 -2.1715275 -2.1714926 -2.1713911 -2.1713786 -2.1711918 -2.1711895 -2.1707352 -2.1707255 -2.1699827 -2.1699232 -1.8222906 -0.6231395 -0.6195755 -0.6090773 -0.4000728 -0.3765626 0.0026708 0.0241110 0.1175964 0.1336614 0.1343233 0.1584655 0.1634687 0.1650634 0.1880977 0.2055104 0.2151466 0.2242099 0.3231463 0.3380386 0.3772323 0.3953709 0.6951984 0.7390538 0.7726109 0.7760792 0.8945612 0.9062006 0.9643140 1.0701204 1.0992400 1.1092208 1.1628776 1.1797681 1.2082856 1.2516644 1.2692575 1.3197799 1.3484596 1.4685128 1.5719298 1.6033926 1.6299820 1.6494513 1.6755330 1.7136694 1.7252891 1.7786777 1.8339011 1.8704498 1.8812810 1.9066941 1.9440142 1.9885038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1825.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1026.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 409.357 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.42857 0.38095 0.33333 460 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598171 -3.6592664 -3.6524008 -3.6518605 -3.6468350 -3.6467157 -2.1714939 -2.1714697 -2.1714317 -2.1714009 -2.1712016 -2.1711906 -2.1707336 -2.1707079 -2.1699762 -2.1698994 -1.8220165 -0.6237388 -0.6213708 -0.6082732 -0.3871115 -0.3742369 -0.0016566 0.0074697 0.1304943 0.1390526 0.1397312 0.1548589 0.1718904 0.1743160 0.1821564 0.2070036 0.2168609 0.2259326 0.2984772 0.3318118 0.3467206 0.3682824 0.6873056 0.7281499 0.7697223 0.7732779 0.8991068 0.9012556 0.9458001 1.0736665 1.1130321 1.1403143 1.1643950 1.1941647 1.2330488 1.3009168 1.3162065 1.3664466 1.4072893 1.4724401 1.5701518 1.5943937 1.6360353 1.6436447 1.6730257 1.6933778 1.7152822 1.7577515 1.8391761 1.8759681 1.9130190 1.9277450 1.9588736 1.9991282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1584.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 853.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 363.730 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.42857 0.33333 461 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598715 -3.6597571 -3.6519308 -3.6518199 -3.6467854 -3.6467622 -2.1714794 -2.1714683 -2.1714366 -2.1714270 -2.1712043 -2.1711911 -2.1707624 -2.1707302 -2.1699971 -2.1699089 -1.8218425 -0.6238429 -0.6226840 -0.6078156 -0.3792042 -0.3721415 -0.0036906 -0.0027797 0.1411091 0.1421680 0.1425421 0.1503935 0.1648921 0.1674322 0.1995158 0.2190033 0.2231830 0.2358538 0.2792061 0.3029243 0.3384787 0.3454033 0.6853446 0.7278703 0.7650097 0.7703309 0.8945786 0.9054992 0.9299641 1.0796413 1.1150821 1.1524107 1.1658573 1.1957888 1.2353034 1.3619131 1.3774900 1.4100835 1.4802575 1.4981668 1.5509688 1.5824826 1.5891035 1.6193698 1.6346633 1.6534238 1.7093152 1.8268860 1.8318084 1.8917829 1.9223314 1.9371288 1.9746897 1.9952052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 806.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 373.123 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.47619 0.33333 462 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599268 -3.6598900 -3.6518048 -3.6517693 -3.6467796 -3.6467690 -2.1714833 -2.1714611 -2.1714503 -2.1714400 -2.1712116 -2.1712002 -2.1707670 -2.1707256 -2.1699969 -2.1699446 -1.8217829 -0.6235101 -0.6234841 -0.6076691 -0.3769113 -0.3709524 -0.0062373 -0.0042316 0.1422647 0.1431345 0.1483982 0.1521751 0.1559783 0.1638624 0.2069074 0.2236886 0.2254277 0.2590197 0.2660221 0.2791398 0.3356001 0.3377996 0.6849557 0.7323041 0.7605388 0.7670856 0.9006946 0.9077061 0.9164509 1.0823332 1.1142350 1.1528941 1.1687007 1.2093302 1.2196074 1.3911659 1.4144792 1.4465312 1.4988250 1.5227088 1.5254240 1.5778550 1.5785452 1.6010091 1.6012689 1.6317779 1.6996505 1.8510059 1.8852609 1.8867817 1.9268145 1.9421539 1.9439476 1.9816655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 787.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 386.632 Mflops Seclr4(Backtransform (CPU)) : 0.050 177.929 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.95238 0.33333 463 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590718 -3.6590683 -3.6524377 -3.6524353 -3.6475278 -3.6460779 -2.1717678 -2.1716522 -2.1712858 -2.1712851 -2.1711991 -2.1711966 -2.1706546 -2.1706165 -2.1700879 -2.1700363 -1.8245288 -0.6195028 -0.6074094 -0.6067513 -0.4936393 -0.3914950 0.0138068 0.0482393 0.0784727 0.0786248 0.0903768 0.1746848 0.1749527 0.2119090 0.2420577 0.2497598 0.2818118 0.3227271 0.3359373 0.4638144 0.5392533 0.5519217 0.6582580 0.6887393 0.7072187 0.7866450 0.8186314 0.8973089 0.9013538 0.9616560 1.0159656 1.0532094 1.0668412 1.1285336 1.2013249 1.2222825 1.2291946 1.3272039 1.3595920 1.3814827 1.3995581 1.4131520 1.4530498 1.5963089 1.6643446 1.6681607 1.6757533 1.7109602 1.7559732 1.7921737 1.7941043 1.9250131 1.9309483 1.9862195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 788.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 365.150 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.8, HORB = 0.0, DIAG = 1.7 K= 0.38095 0.28571 0.38095 464 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595570 -3.6580149 -3.6536016 -3.6520855 -3.6469473 -3.6466122 -2.1715608 -2.1715026 -2.1713763 -2.1713698 -2.1711914 -2.1711859 -2.1707335 -2.1707122 -2.1699799 -2.1699377 -1.8224801 -0.6240116 -0.6169963 -0.6096543 -0.4071271 -0.3796598 0.0074398 0.0338802 0.1115942 0.1283531 0.1293995 0.1512467 0.1560950 0.1648077 0.1944769 0.2051111 0.2207273 0.2252620 0.3395501 0.3442383 0.3930787 0.4101560 0.7086690 0.7467999 0.7717618 0.7849616 0.8961865 0.9130345 0.9673528 1.0512451 1.0704723 1.1014395 1.1246113 1.1324379 1.2252187 1.2448688 1.2698961 1.2998766 1.3605416 1.4723287 1.5385343 1.5857809 1.5958069 1.6362727 1.6749292 1.7242467 1.7449242 1.7747632 1.7934462 1.8711463 1.8851390 1.9002361 1.9474473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1825.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 730.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 217.916 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.33333 0.38095 465 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596527 -3.6588989 -3.6527506 -3.6520105 -3.6468590 -3.6466950 -2.1715184 -2.1714876 -2.1714039 -2.1713885 -2.1711926 -2.1711873 -2.1707134 -2.1707029 -2.1699751 -2.1699190 -1.8221749 -0.6245678 -0.6192215 -0.6087013 -0.3926273 -0.3775908 0.0021352 0.0151115 0.1254941 0.1369760 0.1375593 0.1532209 0.1669512 0.1688616 0.1823988 0.2024931 0.2174429 0.2267120 0.3145370 0.3364635 0.3647709 0.3841596 0.6980082 0.7299081 0.7720009 0.7762328 0.8987043 0.9087214 0.9543840 1.0550297 1.1076272 1.1212184 1.1497849 1.1809451 1.2240725 1.2697154 1.2994358 1.3582226 1.3878372 1.4777726 1.5563520 1.5889537 1.6179691 1.6404310 1.6627561 1.6913401 1.7202961 1.7708566 1.8476280 1.8725813 1.8827524 1.9307015 1.9505114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1825.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 730.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 250.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 0.47619 0.38095 0.38095 466 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597217 -3.6595365 -3.6521389 -3.6519578 -3.6467957 -3.6467558 -2.1714929 -2.1714766 -2.1714289 -2.1714155 -2.1711996 -2.1711935 -2.1707140 -2.1706829 -2.1699743 -2.1699171 -1.8219563 -0.6244741 -0.6211454 -0.6081049 -0.3824067 -0.3755370 -0.0006659 0.0021655 0.1376330 0.1402041 0.1408558 0.1477332 0.1715874 0.1725435 0.1854707 0.2067838 0.2216785 0.2317120 0.2942346 0.3168144 0.3485602 0.3587157 0.6937707 0.7212934 0.7692045 0.7759437 0.8952235 0.9025055 0.9423458 1.0641482 1.1132109 1.1461412 1.1562983 1.2066982 1.2301603 1.3182927 1.3292511 1.3937184 1.4636063 1.4991988 1.5404043 1.5820982 1.5996465 1.6339954 1.6477248 1.6636323 1.7068862 1.8046050 1.8444243 1.8789715 1.9152033 1.9321614 1.9511645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 828.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 365.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.42857 0.38095 467 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598703 -3.6597581 -3.6519296 -3.6518197 -3.6467879 -3.6467611 -2.1714742 -2.1714634 -2.1714422 -2.1714330 -2.1711947 -2.1711896 -2.1707553 -2.1707089 -2.1700042 -2.1699245 -1.8218425 -0.6238337 -0.6226877 -0.6078214 -0.3783964 -0.3730082 -0.0044244 -0.0016982 0.1415674 0.1418699 0.1438562 0.1497749 0.1626728 0.1679006 0.1970624 0.2185311 0.2244482 0.2434810 0.2785519 0.2961323 0.3383368 0.3463793 0.6928518 0.7219404 0.7626518 0.7746481 0.9001913 0.9044473 0.9236626 1.0727492 1.1109438 1.1562824 1.1607806 1.2071895 1.2343553 1.3559611 1.3839767 1.4308231 1.4858727 1.5037408 1.5286336 1.5636591 1.5907729 1.6242156 1.6388542 1.6445075 1.7057708 1.8301183 1.8511037 1.8710516 1.9223736 1.9396438 1.9635652 1.9774302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 830.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 438.885 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.979 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.90476 0.38095 468 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589648 -3.6589535 -3.6525545 -3.6525442 -3.6475021 -3.6460976 -2.1717480 -2.1716259 -2.1712808 -2.1712640 -2.1711910 -2.1711874 -2.1706476 -2.1706122 -2.1700839 -2.1699695 -1.8244358 -0.6191785 -0.6091476 -0.6066153 -0.4889931 -0.3920249 0.0182717 0.0501851 0.0765239 0.0777624 0.0945682 0.1708967 0.1722144 0.2110219 0.2398231 0.2527275 0.2707653 0.3041577 0.3496078 0.4527435 0.5145838 0.5508951 0.6727723 0.7080496 0.7211482 0.8044577 0.8312790 0.8924714 0.9037062 0.9683192 1.0059217 1.0234889 1.0566949 1.1332081 1.1907527 1.2067533 1.2184018 1.3466518 1.3546470 1.3925502 1.4223562 1.4402807 1.4930201 1.5554024 1.6521935 1.6592036 1.6816538 1.6928907 1.7666928 1.7822492 1.8152915 1.9095271 1.9305131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 818.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 378.383 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.066 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 1.04762 0.95238 0.38095 469 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591253 -3.6589409 -3.6525636 -3.6523842 -3.6475192 -3.6460823 -2.1717560 -2.1716374 -2.1712730 -2.1712609 -2.1711899 -2.1711843 -2.1706438 -2.1706223 -2.1700867 -2.1699799 -1.8244969 -0.6195658 -0.6075324 -0.6071755 -0.4913568 -0.3924035 0.0159316 0.0486682 0.0758805 0.0804823 0.0915413 0.1727914 0.1746147 0.2116867 0.2413345 0.2524942 0.2767449 0.3236283 0.3340110 0.4545350 0.5379254 0.5411020 0.6731059 0.6943352 0.7105273 0.7957292 0.8247365 0.8933870 0.9042384 0.9614885 1.0094993 1.0377564 1.0636067 1.1273226 1.1921076 1.2152900 1.2453410 1.3369538 1.3631507 1.3785554 1.4156212 1.4301684 1.4641837 1.5788066 1.6481977 1.6523578 1.6687111 1.7050499 1.7613774 1.7807512 1.7898899 1.9143080 1.9592552 1.9866501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1577.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 690.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 204.552 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.347 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.4, HORB = 0.0, DIAG = 2.7 K= 0.42857 0.28571 0.42857 470 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594014 -3.6584611 -3.6531688 -3.6522455 -3.6468806 -3.6466768 -2.1715559 -2.1715066 -2.1713915 -2.1713790 -2.1711928 -2.1711886 -2.1707325 -2.1707044 -2.1699847 -2.1699311 -1.8223633 -0.6255717 -0.6166185 -0.6092156 -0.3986976 -0.3816853 0.0072745 0.0232048 0.1203838 0.1329769 0.1348483 0.1498608 0.1583258 0.1596946 0.1896878 0.2030525 0.2185092 0.2264135 0.3325940 0.3469695 0.3821970 0.4002548 0.7113023 0.7377555 0.7652871 0.7859267 0.9049751 0.9180918 0.9611052 1.0334404 1.0854763 1.1071276 1.1221660 1.1256795 1.2372784 1.2565464 1.3003644 1.3457635 1.3809892 1.4825797 1.5315750 1.5748715 1.5839669 1.6201325 1.6675345 1.6848081 1.7315721 1.7884594 1.8151511 1.8650486 1.8846152 1.9193275 1.9586452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 797.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 369.585 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.723 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.47619 0.33333 0.42857 471 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594840 -3.6592300 -3.6524289 -3.6521801 -3.6468037 -3.6467494 -2.1715072 -2.1714868 -2.1714065 -2.1714047 -2.1711925 -2.1711782 -2.1707206 -2.1706908 -2.1699781 -2.1699157 -1.8221143 -0.6253522 -0.6189934 -0.6085057 -0.3866272 -0.3801899 0.0039373 0.0083609 0.1330719 0.1384422 0.1395442 0.1452908 0.1692482 0.1708062 0.1808862 0.1993165 0.2205298 0.2294927 0.3113139 0.3300720 0.3624839 0.3758675 0.7041462 0.7219941 0.7718507 0.7783623 0.8964075 0.9086314 0.9545488 1.0444530 1.1096311 1.1291775 1.1419966 1.1785335 1.2325850 1.2828194 1.3108953 1.3733214 1.4486161 1.5033957 1.5338141 1.5811952 1.6025442 1.6093196 1.6386782 1.6671119 1.7025910 1.8103651 1.8622591 1.8760211 1.8936581 1.9116297 1.9524229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 938.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 380.880 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.318 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.38095 0.42857 472 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597218 -3.6595360 -3.6521389 -3.6519580 -3.6467961 -3.6467555 -2.1714897 -2.1714696 -2.1714247 -2.1714174 -2.1711970 -2.1711924 -2.1707154 -2.1706915 -2.1699915 -2.1699334 -1.8219563 -0.6244682 -0.6211456 -0.6081114 -0.3816361 -0.3763626 -0.0007765 0.0026183 0.1388980 0.1403860 0.1406879 0.1466591 0.1711476 0.1718602 0.1834198 0.2082360 0.2230681 0.2340815 0.2945264 0.3130506 0.3470757 0.3599034 0.7020479 0.7147816 0.7671959 0.7808689 0.8929835 0.9061146 0.9379840 1.0584369 1.1090502 1.1419919 1.1617890 1.2152075 1.2279704 1.3164567 1.3359100 1.4020533 1.4668071 1.5122376 1.5298868 1.5603448 1.5942879 1.6364929 1.6509177 1.6606886 1.7055906 1.8101258 1.8526211 1.8679642 1.8977746 1.9401783 1.9450497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 780.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 366.888 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.42857 0.42857 473 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598901 -3.6595550 -3.6521257 -3.6517970 -3.6468128 -3.6467393 -2.1714890 -2.1714651 -2.1714629 -2.1714254 -2.1711949 -2.1711942 -2.1707508 -2.1707126 -2.1699962 -2.1699608 -1.8219022 -0.6232842 -0.6227476 -0.6079867 -0.3810654 -0.3738749 -0.0038459 0.0023307 0.1378588 0.1407292 0.1408371 0.1548273 0.1633917 0.1703655 0.1891012 0.2148737 0.2249186 0.2369942 0.2835568 0.3110016 0.3359244 0.3567425 0.7015650 0.7145080 0.7622577 0.7818139 0.8974780 0.9150897 0.9170750 1.0663948 1.1046461 1.1459890 1.1726870 1.2072396 1.2419941 1.3332719 1.3611297 1.4223624 1.4434462 1.4881822 1.5304497 1.5688483 1.6096865 1.6430094 1.6499179 1.6729156 1.7124056 1.7913707 1.8429731 1.8610218 1.9184565 1.9298215 1.9594398 1.9717677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 857.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 377.961 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.85714 0.42857 474 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587918 -3.6587658 -3.6527464 -3.6527211 -3.6474601 -3.6461359 -2.1717363 -2.1716300 -2.1712496 -2.1712460 -2.1712024 -2.1711755 -2.1706600 -2.1706115 -2.1700592 -2.1699760 -1.8242900 -0.6184951 -0.6117810 -0.6064018 -0.4823001 -0.3921711 0.0246673 0.0528871 0.0742619 0.0775698 0.1003061 0.1639913 0.1677668 0.2091912 0.2361176 0.2556367 0.2582997 0.2802204 0.3661557 0.4397035 0.4913745 0.5494534 0.6854270 0.7157021 0.7484628 0.8090011 0.8667688 0.8962818 0.9040566 0.9791279 0.9897576 1.0004526 1.0516999 1.1207645 1.1813371 1.1902727 1.2071929 1.3410655 1.3683398 1.4068709 1.4454342 1.4527543 1.5310561 1.5346184 1.6391082 1.6614990 1.6808413 1.6920639 1.7828893 1.7857224 1.8570727 1.8907200 1.9234096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 779.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 191.353 Mflops Seclr4(Backtransform (CPU)) : 0.530 16.179 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 3.4 K= 1.04762 0.90476 0.42857 475 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591055 -3.6587426 -3.6527628 -3.6524080 -3.6474939 -3.6461051 -2.1717358 -2.1716404 -2.1712699 -2.1712379 -2.1711914 -2.1711787 -2.1706467 -2.1705975 -2.1700573 -2.1699627 -1.8244040 -0.6192370 -0.6091264 -0.6071453 -0.4867669 -0.3928899 0.0203216 0.0503865 0.0733877 0.0811144 0.0951100 0.1682991 0.1722985 0.2108838 0.2391481 0.2556708 0.2659152 0.3076341 0.3446766 0.4444520 0.5146661 0.5398285 0.6887755 0.7129142 0.7232669 0.8123675 0.8335254 0.8878879 0.9069578 0.9691406 0.9930944 1.0241027 1.0569255 1.1260876 1.1816148 1.1954016 1.2486282 1.3418916 1.3611852 1.3905942 1.4412787 1.4545266 1.4871463 1.5552857 1.6331659 1.6481407 1.6708723 1.6869132 1.7698785 1.7741205 1.8090677 1.9075338 1.9684437 1.9941610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1801.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 736.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 254.308 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.537 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 0.47619 0.28571 0.47619 476 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591625 -3.6588460 -3.6527930 -3.6524825 -3.6468113 -3.6467441 -2.1715354 -2.1715188 -2.1713792 -2.1713740 -2.1711850 -2.1711749 -2.1707163 -2.1706894 -2.1699790 -2.1699210 -1.8223021 -0.6263962 -0.6164075 -0.6089841 -0.3915608 -0.3854104 0.0096407 0.0150926 0.1280661 0.1344885 0.1383213 0.1444279 0.1582183 0.1599550 0.1883752 0.2006034 0.2186728 0.2268175 0.3298729 0.3467608 0.3786180 0.3929889 0.7168739 0.7298702 0.7617526 0.7874101 0.9075178 0.9180788 0.9640677 1.0225527 1.0957476 1.1103369 1.1181114 1.1187931 1.2445100 1.2631116 1.3107764 1.3528013 1.4408142 1.4987577 1.5329942 1.5723920 1.5772301 1.5874495 1.6165815 1.6744179 1.7106654 1.8055477 1.8530392 1.8664151 1.8865788 1.9213023 1.9672033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 938.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 368.077 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.33333 0.47619 477 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594836 -3.6592303 -3.6524290 -3.6521801 -3.6468042 -3.6467490 -2.1715042 -2.1714937 -2.1714190 -2.1713919 -2.1711943 -2.1711878 -2.1707205 -2.1706922 -2.1699909 -2.1699186 -1.8221142 -0.6253486 -0.6189928 -0.6085106 -0.3862269 -0.3806193 0.0041290 0.0083625 0.1337966 0.1383369 0.1395270 0.1446724 0.1693239 0.1699180 0.1802290 0.2003047 0.2213007 0.2299424 0.3116411 0.3288590 0.3612298 0.3763961 0.7095735 0.7172981 0.7713627 0.7806719 0.8958119 0.9105760 0.9522136 1.0407773 1.1072098 1.1268259 1.1453786 1.1783488 1.2357559 1.2834614 1.3146665 1.3750581 1.4510558 1.5095923 1.5299421 1.5712225 1.5957859 1.6093796 1.6390724 1.6711767 1.7006528 1.8126751 1.8640286 1.8722928 1.8863626 1.9134222 1.9492111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 784.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 397.821 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.57143 0.38095 0.47619 478 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598171 -3.6592661 -3.6524011 -3.6518615 -3.6468367 -3.6467170 -2.1715010 -2.1714756 -2.1714452 -2.1714251 -2.1712022 -2.1711931 -2.1707408 -2.1707284 -2.1699986 -2.1699584 -1.8220164 -0.6237189 -0.6213745 -0.6082947 -0.3860576 -0.3754403 -0.0013774 0.0081429 0.1321762 0.1391339 0.1392300 0.1543816 0.1697457 0.1718358 0.1791008 0.2091283 0.2232294 0.2289716 0.2975453 0.3266913 0.3421060 0.3700034 0.7080460 0.7116525 0.7654282 0.7854941 0.8986828 0.9098042 0.9305805 1.0572357 1.1013216 1.1324540 1.1761317 1.2128174 1.2306684 1.3033335 1.3233503 1.3920161 1.4132982 1.4850367 1.5448734 1.5666835 1.6182327 1.6460771 1.6684848 1.6917864 1.7169534 1.7643063 1.8508048 1.8588606 1.8880293 1.9272428 1.9489132 1.9945507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 794.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 370.224 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.80952 0.47619 479 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585543 -3.6585099 -3.6530095 -3.6529653 -3.6474036 -3.6461891 -2.1717490 -2.1716188 -2.1712676 -2.1712387 -2.1712340 -2.1711707 -2.1706120 -2.1706027 -2.1700309 -2.1699605 -1.8241043 -0.6175578 -0.6149597 -0.6061301 -0.4739735 -0.3919869 0.0322201 0.0547563 0.0737167 0.0783599 0.1072104 0.1531915 0.1617908 0.2062408 0.2309996 0.2457827 0.2542685 0.2603417 0.3839494 0.4255601 0.4735842 0.5476413 0.6984238 0.7178522 0.7549794 0.8211623 0.9006284 0.9121654 0.9187115 0.9692703 0.9844393 0.9906246 1.0551477 1.1023299 1.1533884 1.1862611 1.2091591 1.3370439 1.3538344 1.4109489 1.4494663 1.4591419 1.5473890 1.5578706 1.6288277 1.6737734 1.6900115 1.7190235 1.7997718 1.8212989 1.8787363 1.8870897 1.9160880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 971.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 377.854 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.202 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.85714 0.47619 480 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590118 -3.6584795 -3.6530293 -3.6525073 -3.6474523 -3.6461433 -2.1717331 -2.1716354 -2.1712576 -2.1712363 -2.1712051 -2.1711729 -2.1706426 -2.1706070 -2.1700530 -2.1699572 -1.8242584 -0.6185353 -0.6117167 -0.6069268 -0.4802190 -0.3929003 0.0265256 0.0525571 0.0718473 0.0811968 0.1005920 0.1607884 0.1681373 0.2091635 0.2355232 0.2534631 0.2587386 0.2841630 0.3604006 0.4334844 0.4906704 0.5392113 0.6996599 0.7225207 0.7496893 0.8094499 0.8678430 0.8907016 0.9108936 0.9731832 0.9832028 1.0102595 1.0540156 1.1129037 1.1735088 1.1840399 1.2358694 1.3356501 1.3617391 1.4071212 1.4567822 1.4636550 1.5179192 1.5471200 1.6232893 1.6560510 1.6758400 1.6840753 1.7689143 1.8008436 1.8273342 1.9162779 1.9574544 1.9992827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1640.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 861.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 192.174 Mflops Seclr4(Backtransform (CPU)) : 0.530 15.994 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 3.4 K= 1.09524 0.90476 0.47619 481 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591780 -3.6584619 -3.6530435 -3.6523431 -3.6474693 -3.6461273 -2.1717499 -2.1716497 -2.1712761 -2.1712304 -2.1711996 -2.1711867 -2.1706344 -2.1706277 -2.1700598 -2.1699574 -1.8243115 -0.6189010 -0.6094792 -0.6082738 -0.4823548 -0.3932268 0.0244558 0.0514589 0.0707512 0.0842370 0.0972864 0.1626294 0.1706147 0.2103669 0.2371152 0.2558685 0.2588408 0.3064014 0.3394926 0.4362643 0.5071672 0.5233199 0.7169291 0.7230492 0.7329434 0.8244994 0.8356126 0.8813601 0.9126792 0.9758838 0.9761990 1.0249616 1.0577684 1.1083245 1.1691085 1.1862675 1.2747376 1.3229838 1.3819209 1.3845911 1.4624801 1.4793543 1.4803654 1.5654151 1.6168216 1.6349941 1.6704316 1.6737186 1.7679635 1.7909762 1.8030033 1.9206730 1.9904302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 792.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 372.899 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.33333 0.52381 482 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596530 -3.6588983 -3.6527507 -3.6520114 -3.6468589 -3.6466957 -2.1715309 -2.1714902 -2.1714088 -2.1713979 -2.1711953 -2.1711899 -2.1707306 -2.1707071 -2.1699845 -2.1699285 -1.8221748 -0.6245571 -0.6192204 -0.6087172 -0.3921807 -0.3781156 0.0025043 0.0152841 0.1264265 0.1367364 0.1374706 0.1524101 0.1656617 0.1681782 0.1814616 0.2038466 0.2202810 0.2273246 0.3146002 0.3352751 0.3608821 0.3849990 0.7064169 0.7232327 0.7706658 0.7821917 0.9024317 0.9115582 0.9455821 1.0451300 1.1011061 1.1169229 1.1564363 1.1798349 1.2322450 1.2730301 1.3073825 1.3641912 1.3934655 1.4844340 1.5469896 1.5735713 1.6168750 1.6221635 1.6684057 1.6902676 1.7213071 1.7736660 1.8425573 1.8634128 1.8871562 1.9229387 1.9442451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 957.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 394.740 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.61905 0.38095 0.52381 483 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598206 -3.6589155 -3.6527363 -3.6518490 -3.6468746 -3.6466782 -2.1715030 -2.1714732 -2.1714063 -2.1713933 -2.1711928 -2.1711817 -2.1707229 -2.1707071 -2.1699726 -2.1699226 -1.8221313 -0.6227458 -0.6213479 -0.6086354 -0.3924336 -0.3755644 0.0000813 0.0155907 0.1253369 0.1367433 0.1371893 0.1602888 0.1640861 0.1701845 0.1802994 0.2079367 0.2219045 0.2239914 0.3078161 0.3367456 0.3497631 0.3825366 0.7037950 0.7211785 0.7666028 0.7864421 0.9090077 0.9093250 0.9297433 1.0585466 1.0942061 1.1187909 1.1915261 1.2042906 1.2190800 1.2880672 1.2889487 1.3598362 1.3794572 1.4709669 1.5621805 1.5722101 1.6342626 1.6540986 1.6727503 1.6994461 1.7288210 1.7601447 1.8396603 1.8611572 1.8754423 1.9095954 1.9622009 1.9847551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1026.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 384.478 Mflops Seclr4(Backtransform (CPU)) : 0.050 173.466 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.76190 0.52381 484 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582557 -3.6581919 -3.6533371 -3.6532728 -3.6473337 -3.6462558 -2.1717389 -2.1716101 -2.1712920 -2.1712592 -2.1712328 -2.1711874 -2.1706741 -2.1706411 -2.1700507 -2.1699547 -1.8238951 -0.6187452 -0.6160801 -0.6058252 -0.4644424 -0.3916613 0.0392266 0.0546501 0.0770941 0.0802210 0.1150856 0.1383344 0.1545694 0.2024042 0.2246392 0.2335569 0.2374061 0.2585881 0.4022470 0.4133724 0.4604068 0.5453573 0.7070056 0.7150020 0.7464444 0.8482846 0.8933566 0.9380931 0.9477040 0.9614870 0.9788567 1.0078448 1.0654565 1.0848993 1.1281924 1.1895732 1.2150842 1.3162193 1.3287800 1.3959687 1.4514177 1.4574628 1.5772004 1.5854158 1.6252331 1.6731415 1.7405558 1.7633756 1.8054865 1.8589283 1.8899597 1.8929607 1.9257072 1.9979582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 864.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 375.012 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.602 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.80952 0.52381 485 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588480 -3.6581560 -3.6533605 -3.6526800 -3.6473969 -3.6461952 -2.1717539 -2.1716361 -2.1712768 -2.1712501 -2.1712356 -2.1711809 -2.1706833 -2.1706283 -2.1700470 -2.1699644 -1.8240730 -0.6175643 -0.6148683 -0.6066414 -0.4721074 -0.3925023 0.0336949 0.0536250 0.0728026 0.0817394 0.1074221 0.1496292 0.1623809 0.2062081 0.2305242 0.2408837 0.2582260 0.2637130 0.3775264 0.4220915 0.4714561 0.5381038 0.7097497 0.7237702 0.7582464 0.8165304 0.8903322 0.9162659 0.9289321 0.9554340 0.9948184 0.9964841 1.0585219 1.0948047 1.1596396 1.1865656 1.2204980 1.3188092 1.3547828 1.4094213 1.4492991 1.4688554 1.5491754 1.5608913 1.6277737 1.6556231 1.6917742 1.7195514 1.7748415 1.8360721 1.8467728 1.9331215 1.9426042 1.9977854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 758.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 464.670 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.85714 0.52381 486 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591744 -3.6581216 -3.6533885 -3.6523540 -3.6474297 -3.6461640 -2.1717382 -2.1716208 -2.1712504 -2.1712444 -2.1712260 -2.1711700 -2.1706665 -2.1706215 -2.1700434 -2.1699563 -1.8241666 -0.6181925 -0.6116382 -0.6083746 -0.4760786 -0.3929989 0.0301448 0.0522858 0.0703572 0.0861196 0.1017973 0.1539236 0.1671099 0.2089410 0.2337429 0.2447929 0.2615826 0.2885051 0.3480613 0.4279263 0.4856223 0.5194667 0.7279126 0.7374094 0.7557827 0.8100509 0.8616691 0.8907379 0.9212937 0.9590107 0.9878437 1.0211482 1.0576881 1.0876185 1.1642001 1.1800181 1.2734669 1.3089763 1.3764552 1.4075033 1.4582684 1.4839984 1.5111378 1.5737241 1.6006356 1.6429182 1.6681758 1.6851613 1.7640404 1.7901421 1.8382343 1.9475191 1.9879528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 938.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 377.597 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.61905 0.33333 0.57143 487 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597331 -3.6584955 -3.6531398 -3.6519249 -3.6469121 -3.6466437 -2.1715275 -2.1714892 -2.1713853 -2.1713775 -2.1711905 -2.1711884 -2.1707335 -2.1707216 -2.1699805 -2.1699247 -1.8222906 -0.6231194 -0.6195760 -0.6091038 -0.3996690 -0.3770721 0.0031727 0.0243973 0.1184948 0.1333867 0.1339918 0.1563491 0.1635815 0.1645531 0.1868501 0.2057977 0.2199829 0.2244079 0.3227551 0.3380143 0.3714362 0.3961926 0.7031757 0.7326377 0.7712743 0.7832722 0.9026663 0.9130037 0.9473415 1.0568366 1.0917683 1.1023811 1.1669189 1.1799572 1.2181387 1.2560513 1.2806916 1.3241918 1.3649318 1.4699776 1.5656830 1.5825992 1.6281153 1.6360626 1.6642357 1.7063534 1.7365737 1.7794410 1.8222601 1.8652196 1.8814167 1.9059654 1.9554509 1.9997371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 799.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 379.325 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.71429 0.57143 488 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579018 -3.6578180 -3.6537178 -3.6536339 -3.6472494 -3.6463335 -2.1716829 -2.1716004 -2.1712864 -2.1712616 -2.1712164 -2.1711792 -2.1706864 -2.1706626 -2.1700399 -2.1699623 -1.8236808 -0.6221868 -0.6148232 -0.6055120 -0.4541371 -0.3915392 0.0418968 0.0556577 0.0831860 0.0836925 0.1218013 0.1238275 0.1464774 0.1985015 0.2172876 0.2216759 0.2244416 0.2552769 0.4061610 0.4205256 0.4495452 0.5423308 0.6896153 0.7268403 0.7458111 0.8737775 0.8834190 0.9286924 0.9513114 0.9737846 0.9897490 1.0554552 1.0710245 1.0723958 1.1153765 1.1921983 1.2371561 1.2718569 1.3128190 1.3714614 1.4489645 1.4551785 1.6128234 1.6178373 1.6215078 1.6918291 1.7748969 1.8077263 1.8216493 1.8534895 1.8965341 1.9291478 1.9375549 1.9912640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1873.075 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 991.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 377.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.76190 0.57143 489 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586142 -3.6577790 -3.6537451 -3.6529208 -3.6473263 -3.6462605 -2.1717348 -2.1715958 -2.1712845 -2.1712471 -2.1712317 -2.1711774 -2.1706513 -2.1706399 -2.1700388 -2.1699448 -1.8238640 -0.6186094 -0.6160750 -0.6063183 -0.4628336 -0.3919107 0.0397904 0.0536230 0.0772775 0.0833048 0.1153049 0.1348536 0.1553431 0.2020767 0.2242998 0.2287293 0.2421878 0.2610714 0.3951510 0.4122945 0.4572626 0.5363577 0.7049933 0.7262381 0.7557193 0.8378893 0.8916155 0.9357554 0.9431466 0.9718900 0.9871576 1.0115662 1.0578357 1.0899987 1.1485940 1.1866608 1.2172145 1.2881533 1.3396327 1.3925443 1.4475605 1.4619020 1.5716267 1.5994145 1.6341865 1.6634456 1.7271904 1.7688735 1.7767829 1.8612599 1.8951584 1.9090220 1.9629064 1.9957575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 938.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 382.842 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.170 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.80952 0.57143 490 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590954 -3.6577299 -3.6537878 -3.6524433 -3.6473755 -3.6462144 -2.1717621 -2.1716157 -2.1712694 -2.1712517 -2.1712398 -2.1711714 -2.1706919 -2.1706574 -2.1700408 -2.1699660 -1.8239819 -0.6172150 -0.6146677 -0.6080954 -0.4682961 -0.3923008 0.0361011 0.0523015 0.0733222 0.0874340 0.1082733 0.1419133 0.1621451 0.2059993 0.2290682 0.2339343 0.2615405 0.2679666 0.3623002 0.4192182 0.4654694 0.5178199 0.7254270 0.7441490 0.7746304 0.8063808 0.8787009 0.9234702 0.9383269 0.9425900 0.9996865 1.0124900 1.0508580 1.0823153 1.1627640 1.1775826 1.2504454 1.2977403 1.3697667 1.4140396 1.4515384 1.4834020 1.5363105 1.5905337 1.6067106 1.6368469 1.6930013 1.7181268 1.7561290 1.8015851 1.8906170 1.9685266 1.9800517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1905.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1039.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 401.170 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.85714 0.57143 491 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592608 -3.6577123 -3.6538023 -3.6522780 -3.6473917 -3.6461988 -2.1717605 -2.1715924 -2.1712567 -2.1712522 -2.1712372 -2.1711765 -2.1706727 -2.1706432 -2.1700476 -2.1699555 -1.8240225 -0.6174932 -0.6121277 -0.6099929 -0.4701588 -0.3924618 0.0346027 0.0516960 0.0719841 0.0903497 0.1048178 0.1440681 0.1643501 0.2077116 0.2307638 0.2361591 0.2636605 0.2827143 0.3421485 0.4225530 0.4714409 0.5059630 0.7481579 0.7493652 0.7684930 0.8086468 0.8610333 0.9092970 0.9311993 0.9449091 0.9962353 1.0265575 1.0582653 1.0639691 1.1632484 1.1757110 1.2703193 1.3051580 1.3993649 1.4110813 1.4517421 1.5018649 1.5104184 1.5735697 1.6142784 1.6182929 1.6733950 1.7034264 1.7580396 1.7699237 1.8878189 1.9758939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 926.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 369.507 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.66667 0.33333 0.61905 492 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597234 -3.6580323 -3.6535864 -3.6519222 -3.6469630 -3.6465952 -2.1715470 -2.1715001 -2.1713672 -2.1713485 -2.1711909 -2.1711665 -2.1707313 -2.1707066 -2.1699821 -2.1699331 -1.8224511 -0.6217718 -0.6194068 -0.6096341 -0.4078776 -0.3775545 0.0057270 0.0350465 0.1104398 0.1280447 0.1293443 0.1531775 0.1580440 0.1682942 0.1951977 0.2062338 0.2219926 0.2228489 0.3353202 0.3382579 0.3888415 0.4084724 0.7042751 0.7437458 0.7749416 0.7839966 0.8965464 0.9045576 0.9672378 1.0702169 1.0821132 1.0836877 1.1486854 1.1855459 1.1971239 1.2242839 1.2607998 1.2835083 1.3577060 1.4739350 1.5772824 1.5958305 1.6129404 1.6311321 1.6630450 1.6938393 1.7402979 1.8104969 1.8138448 1.8635503 1.8850331 1.9084185 1.9310867 1.9960982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 792.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 376.059 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.66667 0.61905 493 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575020 -3.6573975 -3.6541461 -3.6540426 -3.6471551 -3.6464214 -2.1716610 -2.1716147 -2.1712994 -2.1712673 -2.1712150 -2.1711717 -2.1707203 -2.1706775 -2.1700121 -2.1699380 -1.8234806 -0.6253840 -0.6135448 -0.6052188 -0.4434901 -0.3921107 0.0399547 0.0566933 0.0872239 0.0916879 0.1092563 0.1332946 0.1378597 0.1952522 0.2093273 0.2100372 0.2153472 0.2489776 0.4045733 0.4382785 0.4393482 0.5380810 0.6707472 0.7402706 0.7492910 0.8724969 0.8911498 0.9148913 0.9423230 0.9922349 1.0046634 1.0615190 1.0634091 1.1000107 1.1263153 1.1965415 1.2332449 1.2797267 1.2906945 1.3500616 1.4425580 1.4583368 1.6041098 1.6491511 1.6632899 1.7194783 1.7595933 1.8256090 1.8441435 1.8508483 1.8864740 1.8920010 1.9893827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 955.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 374.516 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.0, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.71429 0.61905 494 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583176 -3.6573577 -3.6541753 -3.6532265 -3.6472438 -3.6463378 -2.1716867 -2.1715845 -2.1712985 -2.1712667 -2.1712181 -2.1711742 -2.1706713 -2.1706629 -2.1700266 -2.1699274 -1.8236500 -0.6220319 -0.6147960 -0.6059884 -0.4527981 -0.3915082 0.0410649 0.0557208 0.0838918 0.0863875 0.1188478 0.1240387 0.1473600 0.1973697 0.2170855 0.2180395 0.2286767 0.2572345 0.4063484 0.4128509 0.4462458 0.5336700 0.6837374 0.7377888 0.7582733 0.8515604 0.8948177 0.9172921 0.9597510 0.9849059 0.9962414 1.0429741 1.0563980 1.1005297 1.1388777 1.1875586 1.2349111 1.2502961 1.3194868 1.3689569 1.4424804 1.4566237 1.6021084 1.6250872 1.6464490 1.6865906 1.7581745 1.7824733 1.8230182 1.8791694 1.8980340 1.9152242 1.9757036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2276.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1004.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 379.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.76190 0.61905 495 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589423 -3.6572939 -3.6542317 -3.6526058 -3.6473078 -3.6462776 -2.1717358 -2.1715877 -2.1712856 -2.1712621 -2.1712340 -2.1711788 -2.1706896 -2.1706609 -2.1700321 -2.1699533 -1.8237737 -0.6182898 -0.6157691 -0.6077384 -0.4593724 -0.3913827 0.0391446 0.0541037 0.0791600 0.0890912 0.1160742 0.1271023 0.1559663 0.2011891 0.2232308 0.2238218 0.2466931 0.2631477 0.3779320 0.4110359 0.4505116 0.5157096 0.7050941 0.7546800 0.7818450 0.8162709 0.8935406 0.9214650 0.9462087 0.9834554 1.0009214 1.0133992 1.0353744 1.0987019 1.1585566 1.1807178 1.2304316 1.2785314 1.3572601 1.3983256 1.4537790 1.4707526 1.5569209 1.6178961 1.6336256 1.6505738 1.7016316 1.7452257 1.7771549 1.8333854 1.9363301 1.9519257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1008.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 377.961 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.80952 0.61905 496 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592703 -3.6572604 -3.6542613 -3.6522802 -3.6473406 -3.6462464 -2.1717603 -2.1715749 -2.1712700 -2.1712628 -2.1712313 -2.1711816 -2.1706752 -2.1706591 -2.1700503 -2.1699484 -1.8238390 -0.6165455 -0.6144686 -0.6102274 -0.4627716 -0.3914195 0.0372915 0.0530232 0.0765414 0.0933561 0.1103127 0.1313458 0.1602808 0.2045492 0.2266259 0.2284748 0.2616923 0.2688596 0.3478592 0.4164307 0.4527423 0.4997128 0.7313530 0.7636875 0.7898097 0.8128452 0.8751109 0.9244778 0.9379521 0.9510016 1.0069095 1.0223102 1.0328398 1.0796808 1.1622913 1.1709660 1.2464594 1.3131812 1.3969530 1.4210776 1.4514671 1.5012122 1.5268284 1.5764458 1.6072180 1.6219247 1.7096068 1.7180609 1.7394617 1.7897320 1.9415044 1.9945128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 795.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 405.158 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.61905 0.66667 497 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570617 -3.6569411 -3.6546085 -3.6544899 -3.6470553 -3.6465185 -2.1716527 -2.1716002 -2.1713230 -2.1712946 -2.1712203 -2.1711680 -2.1707123 -2.1707006 -2.1700155 -2.1699376 -1.8233123 -0.6280355 -0.6124316 -0.6049731 -0.4329316 -0.3939534 0.0375380 0.0518389 0.0922938 0.0993772 0.1061391 0.1290772 0.1433632 0.1926017 0.1985635 0.2014142 0.2093117 0.2408155 0.4064067 0.4298705 0.4550615 0.5319824 0.6585710 0.7525548 0.7546908 0.8632965 0.8946640 0.9070532 0.9353015 0.9995822 1.0223076 1.0447955 1.0662287 1.1144029 1.1423911 1.1707104 1.2663416 1.2712411 1.3063540 1.3613402 1.4400528 1.4624767 1.5906799 1.6709960 1.7043147 1.7248293 1.7394450 1.7659532 1.8142614 1.8474835 1.8733640 1.9475430 1.9903220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 808.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 368.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.66667 0.66667 498 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579638 -3.6569008 -3.6546413 -3.6535874 -3.6471516 -3.6464251 -2.1716592 -2.1715866 -2.1713018 -2.1712747 -2.1712112 -2.1711751 -2.1706821 -2.1706795 -2.1700173 -2.1699202 -1.8234501 -0.6252169 -0.6135003 -0.6056799 -0.4423999 -0.3918229 0.0388612 0.0565834 0.0891647 0.0930289 0.1073012 0.1334452 0.1388273 0.1925976 0.2092107 0.2094793 0.2179935 0.2504232 0.4050541 0.4291199 0.4374768 0.5295208 0.6648095 0.7506357 0.7621595 0.8537378 0.8983833 0.9048395 0.9561132 0.9991010 1.0061198 1.0397355 1.0924457 1.0964315 1.1459068 1.1971405 1.2187072 1.2642813 1.3075776 1.3472914 1.4366088 1.4565103 1.6078989 1.6467449 1.6820391 1.7188390 1.7396479 1.8236397 1.8502609 1.8536923 1.8741502 1.9110130 1.9816807 1.9971188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 806.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 367.056 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.71429 0.66667 499 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587186 -3.6568252 -3.6547104 -3.6528381 -3.6472281 -3.6463524 -2.1716919 -2.1715833 -2.1713133 -2.1712781 -2.1712312 -2.1711794 -2.1706854 -2.1706736 -2.1700198 -2.1699323 -1.8235606 -0.6216604 -0.6144956 -0.6073651 -0.4496730 -0.3906613 0.0378392 0.0582606 0.0866448 0.0916149 0.1120999 0.1247787 0.1487954 0.1947430 0.2150579 0.2165321 0.2330325 0.2587358 0.3934218 0.4057119 0.4395972 0.5125500 0.6816498 0.7664188 0.7880424 0.8232700 0.8947172 0.9139616 0.9627692 0.9972529 1.0062254 1.0220538 1.0472726 1.1134558 1.1545224 1.1910426 1.2219536 1.2629805 1.3377446 1.3796343 1.4445903 1.4634074 1.5836938 1.6314794 1.6658993 1.6768765 1.7204805 1.7527887 1.8252779 1.8682700 1.9167457 1.9560363 1.9803880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 795.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 401.508 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.927 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.6, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.76190 0.66667 500 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592007 -3.6567762 -3.6547546 -3.6523598 -3.6472762 -3.6463053 -2.1717171 -2.1715649 -2.1712794 -2.1712686 -2.1712120 -2.1711697 -2.1706741 -2.1706551 -2.1700193 -2.1699293 -1.8236321 -0.6178499 -0.6151774 -0.6099047 -0.4542407 -0.3901577 0.0360957 0.0582353 0.0831066 0.0957931 0.1165479 0.1178306 0.1552590 0.1989470 0.2213193 0.2214675 0.2470535 0.2645981 0.3590223 0.4090033 0.4377220 0.4950824 0.7058892 0.7795355 0.7990588 0.8204332 0.8904873 0.9152837 0.9496363 0.9860307 1.0076908 1.0196107 1.0240773 1.1036880 1.1391923 1.1833475 1.2374294 1.3078540 1.3835375 1.4070450 1.4633329 1.4862990 1.5451621 1.6056061 1.6183163 1.6323228 1.7037756 1.7448735 1.7577633 1.8315499 1.9675946 1.9736268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 950.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 376.059 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.106 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.80952 0.66667 501 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593675 -3.6567593 -3.6547696 -3.6521958 -3.6472926 -3.6462897 -2.1717268 -2.1715170 -2.1712788 -2.1712717 -2.1712126 -2.1711735 -2.1706661 -2.1706575 -2.1700362 -2.1699141 -1.8236569 -0.6157461 -0.6148020 -0.6121760 -0.4557972 -0.3900271 0.0353132 0.0580404 0.0818587 0.0984823 0.1144506 0.1183325 0.1571968 0.2009099 0.2232054 0.2248381 0.2541271 0.2672476 0.3424880 0.4126080 0.4346753 0.4880949 0.7247605 0.7602303 0.8120277 0.8359635 0.8844268 0.9106291 0.9533422 0.9604645 1.0054735 1.0212221 1.0329942 1.0892822 1.1367335 1.1787744 1.2454345 1.3291789 1.4222563 1.4259742 1.4552563 1.5167028 1.5253684 1.5575385 1.5856846 1.6358657 1.7108771 1.7122328 1.7590027 1.8054936 1.9703168 1.9893122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1048.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 378.086 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.442 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.57143 0.71429 502 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565920 -3.6564593 -3.6550974 -3.6549665 -3.6469499 -3.6466234 -2.1716408 -2.1716170 -2.1713548 -2.1713115 -2.1712395 -2.1712013 -2.1707485 -2.1707326 -2.1700394 -2.1699522 -1.8231910 -0.6299413 -0.6115983 -0.6047961 -0.4228843 -0.3976138 0.0360414 0.0442606 0.0983220 0.1046945 0.1101832 0.1204481 0.1538865 0.1871871 0.1900517 0.1945210 0.2068862 0.2323046 0.4049256 0.4260063 0.4704733 0.5234247 0.6555029 0.7560832 0.7685358 0.8588481 0.8867410 0.9045678 0.9298345 0.9969439 1.0280065 1.0297562 1.0797469 1.1208209 1.1386036 1.1433107 1.2701526 1.2902587 1.3523613 1.4132804 1.4404247 1.4716827 1.5689698 1.6489171 1.6922190 1.7010593 1.7243657 1.7584112 1.7696049 1.8517873 1.9058160 1.9362529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 959.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 382.567 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.61905 0.71429 503 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575605 -3.6564182 -3.6551328 -3.6539968 -3.6470514 -3.6465212 -2.1716483 -2.1716015 -2.1713162 -2.1712944 -2.1712254 -2.1711713 -2.1707366 -2.1707103 -2.1700140 -2.1699282 -1.8232821 -0.6278642 -0.6123744 -0.6054215 -0.4320422 -0.3934648 0.0367451 0.0508657 0.0941986 0.1003006 0.1056148 0.1301238 0.1433068 0.1871642 0.2017091 0.2027002 0.2098475 0.2418356 0.4055016 0.4279791 0.4472685 0.5232412 0.6538167 0.7642723 0.7653755 0.8511646 0.8913107 0.9032643 0.9481504 1.0013710 1.0167465 1.0451238 1.0819180 1.1098605 1.1472661 1.1780662 1.2568453 1.2702180 1.3177518 1.3593227 1.4353071 1.4582250 1.5960892 1.6751050 1.7065557 1.7086902 1.7417994 1.7750464 1.8201242 1.8594134 1.8704409 1.9369387 1.9707666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 932.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 373.003 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.66667 0.71429 504 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584277 -3.6563330 -3.6552128 -3.6531359 -3.6471389 -3.6464365 -2.1716656 -2.1715811 -2.1713092 -2.1712907 -2.1712307 -2.1711781 -2.1707102 -2.1706866 -2.1700128 -2.1699205 -1.8233615 -0.6247988 -0.6132224 -0.6070149 -0.4395702 -0.3906924 0.0352778 0.0582432 0.0940856 0.0956161 0.1032765 0.1340066 0.1409161 0.1874407 0.2085297 0.2093736 0.2225209 0.2514772 0.4007186 0.4112207 0.4313271 0.5077411 0.6636039 0.7779095 0.7927374 0.8278587 0.8817322 0.9155899 0.9651166 1.0038679 1.0067637 1.0292350 1.0759125 1.1002969 1.1770544 1.2071892 1.2124320 1.2698213 1.3298198 1.3590631 1.4334211 1.4633972 1.5998652 1.6420799 1.6944548 1.7020230 1.7277261 1.7863394 1.8451525 1.8722796 1.8806169 1.9385101 1.9672184 1.9895867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 790.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 374.731 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.71429 0.71429 505 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590553 -3.6562712 -3.6552717 -3.6525165 -3.6472018 -3.6463760 -2.1716950 -2.1715550 -2.1713162 -2.1713011 -2.1712244 -2.1711705 -2.1707073 -2.1706898 -2.1700185 -2.1699318 -1.8234204 -0.6211170 -0.6139458 -0.6094916 -0.4449013 -0.3891172 0.0331124 0.0633811 0.0906876 0.0984946 0.1031102 0.1263585 0.1494546 0.1911398 0.2141331 0.2154843 0.2345224 0.2597460 0.3716753 0.4021275 0.4273441 0.4899229 0.6830839 0.7950385 0.8015167 0.8276782 0.8809279 0.9235674 0.9587985 0.9886661 1.0158214 1.0322382 1.0367719 1.1002950 1.1471513 1.2029200 1.2387357 1.2968160 1.3634159 1.3935120 1.4583424 1.4718542 1.5664402 1.6279610 1.6489743 1.6637924 1.6935755 1.7596724 1.7981100 1.8698123 1.9376985 1.9634446 1.9996937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 806.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 403.106 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.469 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.0, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.76190 0.71429 506 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593845 -3.6562385 -3.6553026 -3.6521923 -3.6472345 -3.6463442 -2.1717033 -2.1715326 -2.1713167 -2.1712900 -2.1712193 -2.1711745 -2.1707007 -2.1706784 -2.1700195 -2.1699209 -1.8234518 -0.6174501 -0.6143496 -0.6124898 -0.4476602 -0.3884370 0.0316445 0.0655166 0.0885572 0.1023198 0.1039628 0.1210886 0.1533577 0.1950771 0.2188749 0.2211973 0.2409394 0.2648572 0.3459670 0.4054504 0.4189593 0.4796488 0.7054158 0.7663242 0.8209516 0.8544803 0.8915498 0.9142807 0.9507964 0.9776228 0.9951418 1.0336854 1.0443563 1.0997021 1.1145480 1.1921292 1.2555488 1.3325273 1.4108801 1.4267664 1.4719043 1.5041614 1.5432469 1.5707714 1.5878790 1.6376353 1.6934535 1.7316771 1.7797985 1.8495743 1.9406990 1.9994858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 894.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 381.326 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.849 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.52381 0.76190 507 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560999 -3.6559614 -3.6555981 -3.6554609 -3.6468415 -3.6467312 -2.1716405 -2.1716177 -2.1713630 -2.1713155 -2.1712426 -2.1712104 -2.1707517 -2.1707377 -2.1700417 -2.1699789 -1.8231276 -0.6309604 -0.6111211 -0.6047033 -0.4137618 -0.4034339 0.0327811 0.0428602 0.1052174 0.1067277 0.1122444 0.1144141 0.1647561 0.1759282 0.1884722 0.1900499 0.2081874 0.2247141 0.3959705 0.4313499 0.4841316 0.5122042 0.6616781 0.7580822 0.7825674 0.8612359 0.8766689 0.9067065 0.9210322 0.9803702 1.0180269 1.0189163 1.0935130 1.1187919 1.1235259 1.1419581 1.2926121 1.2934568 1.4328674 1.4425634 1.4510894 1.4953788 1.5273849 1.6014782 1.6595624 1.6702579 1.6931410 1.7491940 1.7910691 1.8573690 1.9229231 1.9466598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 776.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 373.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.57143 0.76190 508 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571166 -3.6559211 -3.6556369 -3.6544455 -3.6469466 -3.6466248 -2.1716331 -2.1716113 -2.1713430 -2.1713044 -2.1712286 -2.1711862 -2.1707400 -2.1707286 -2.1700314 -2.1699427 -1.8231610 -0.6297690 -0.6115333 -0.6052351 -0.4221299 -0.3969976 0.0357473 0.0426198 0.1001052 0.1050890 0.1108241 0.1215785 0.1533476 0.1802968 0.1952992 0.1968265 0.2062789 0.2329701 0.4014664 0.4268759 0.4623900 0.5142964 0.6525578 0.7674876 0.7785989 0.8498743 0.8861040 0.8978427 0.9392638 0.9950366 1.0138500 1.0482502 1.0812388 1.1208764 1.1302326 1.1622976 1.2671002 1.2967258 1.3570109 1.4108455 1.4402080 1.4640555 1.5773524 1.6434754 1.6783353 1.7090067 1.7251922 1.7649543 1.7794440 1.8669245 1.8979673 1.9236405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 802.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 458.712 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.546 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.09524 0.61905 0.76190 509 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580773 -3.6558291 -3.6557277 -3.6534917 -3.6470427 -3.6465296 -2.1716421 -2.1715787 -2.1713259 -2.1713091 -2.1712171 -2.1711822 -2.1707200 -2.1707035 -2.1700113 -2.1699236 -1.8231942 -0.6274116 -0.6121223 -0.6067203 -0.4294537 -0.3920982 0.0335121 0.0502754 0.0993335 0.1009179 0.1061604 0.1326980 0.1433217 0.1798986 0.2024961 0.2047962 0.2135291 0.2424945 0.3992894 0.4211075 0.4306128 0.5006441 0.6544547 0.7876134 0.7959842 0.8319486 0.8719828 0.9114948 0.9573842 1.0012275 1.0157514 1.0390795 1.0734627 1.1024017 1.1659262 1.2096585 1.2531119 1.2806489 1.3420663 1.3638029 1.4312530 1.4632476 1.5939510 1.6694351 1.6827771 1.7075404 1.7498272 1.7741962 1.8153924 1.8583718 1.8838001 1.9472664 1.9533343 1.9933042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 802.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 368.474 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.932 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.66667 0.76190 510 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588350 -3.6558002 -3.6557546 -3.6527438 -3.6471179 -3.6464557 -2.1716593 -2.1715410 -2.1713276 -2.1713080 -2.1712324 -2.1711800 -2.1707100 -2.1706887 -2.1700156 -2.1699207 -1.8232226 -0.6241699 -0.6127360 -0.6090862 -0.4351114 -0.3888620 0.0302575 0.0606496 0.0959461 0.1012462 0.1019877 0.1353378 0.1429550 0.1821459 0.2078761 0.2092179 0.2257775 0.2521763 0.3827835 0.3995029 0.4197596 0.4832879 0.6674523 0.7970409 0.8114070 0.8344884 0.8697741 0.9208121 0.9614583 1.0004246 1.0078391 1.0460020 1.0558458 1.0779864 1.1926665 1.2187080 1.2448168 1.2936634 1.3533681 1.3792862 1.4384503 1.4729378 1.5807134 1.6351270 1.6776783 1.6974837 1.7173437 1.7699988 1.8144491 1.8679743 1.9082180 1.9577291 1.9722613 1.9936217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 780.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 366.888 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.714 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.71429 0.76190 511 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593204 -3.6558460 -3.6557078 -3.6522670 -3.6471662 -3.6464085 -2.1716510 -2.1715224 -2.1713343 -2.1713050 -2.1712298 -2.1711684 -2.1707025 -2.1706654 -2.1700036 -2.1699246 -1.8232418 -0.6204750 -0.6132028 -0.6121286 -0.4386758 -0.3870969 0.0277954 0.0702012 0.0916773 0.0969183 0.1059657 0.1293902 0.1490570 0.1872624 0.2138972 0.2145096 0.2313866 0.2600531 0.3537850 0.3951870 0.4095326 0.4714704 0.6874528 0.7744457 0.8202862 0.8669575 0.8825288 0.9253974 0.9522068 0.9803690 1.0047830 1.0394233 1.0656389 1.0685728 1.1512788 1.2131644 1.2671438 1.3281032 1.3926680 1.4161178 1.4755040 1.4815059 1.5572901 1.6042013 1.6212340 1.6493868 1.6825933 1.7536123 1.7998150 1.8755028 1.9328520 1.9902689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 787.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 456.039 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.433 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.7, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.76190 0.76190 512 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594872 -3.6558629 -3.6556914 -3.6521048 -3.6471831 -3.6463920 -2.1716565 -2.1715150 -2.1713309 -2.1713035 -2.1712283 -2.1711766 -2.1706996 -2.1706755 -2.1699922 -2.1699184 -1.8232486 -0.6177543 -0.6146255 -0.6133593 -0.4398922 -0.3865463 0.0268917 0.0747907 0.0894095 0.0950518 0.1081186 0.1268061 0.1507615 0.1899188 0.2155907 0.2217586 0.2293757 0.2632739 0.3415608 0.3986430 0.4000522 0.4677010 0.7004153 0.7594902 0.8235611 0.8806422 0.9013106 0.9221164 0.9414293 0.9802443 0.9855283 1.0450174 1.0636744 1.0767434 1.1314678 1.2042849 1.2772686 1.3429508 1.4110694 1.4591651 1.4800544 1.5156941 1.5443294 1.5574947 1.5779291 1.6339625 1.6832688 1.7264831 1.8001068 1.8943743 1.9107977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1026.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 384.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.849 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.47619 0.80952 513 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560989 -3.6559620 -3.6555980 -3.6554616 -3.6468411 -3.6467310 -2.1716454 -2.1716375 -2.1713343 -2.1713041 -2.1712431 -2.1712138 -2.1707545 -2.1707333 -2.1700454 -2.1699853 -1.8231277 -0.6310180 -0.6110332 -0.6047046 -0.4117711 -0.4055858 0.0295699 0.0485218 0.1041766 0.1046409 0.1128736 0.1152262 0.1648204 0.1758503 0.1891901 0.1898064 0.2119374 0.2191986 0.3858768 0.4401962 0.4925859 0.5017722 0.6756655 0.7589262 0.7937513 0.8702294 0.8711269 0.9097604 0.9128767 0.9546818 1.0018553 1.0101219 1.0772922 1.0940033 1.1393800 1.1695512 1.3049303 1.3307819 1.4110526 1.4457013 1.4926578 1.5182764 1.5300036 1.5739624 1.6335991 1.6412233 1.6830008 1.7393360 1.8040531 1.8579316 1.9346912 1.9713306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2296.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 765.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 379.584 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.461 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.52381 0.80952 514 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566406 -3.6561431 -3.6554191 -3.6549228 -3.6468391 -3.6467315 -2.1716298 -2.1716164 -2.1713499 -2.1713072 -2.1712268 -2.1712014 -2.1707452 -2.1707344 -2.1700349 -2.1699626 -1.8230976 -0.6307906 -0.6110496 -0.6051379 -0.4130651 -0.4027692 0.0321186 0.0416269 0.1065738 0.1074320 0.1134572 0.1153601 0.1631748 0.1722475 0.1917590 0.1922460 0.2075107 0.2250310 0.3922671 0.4325045 0.4762097 0.5026085 0.6606547 0.7686803 0.7930323 0.8520092 0.8830368 0.8918359 0.9303580 0.9753997 1.0004408 1.0417690 1.0936649 1.1171620 1.1306182 1.1476398 1.2861069 1.3095323 1.4294665 1.4433674 1.4496908 1.4949464 1.5343095 1.5952172 1.6557251 1.6624465 1.7045445 1.7539816 1.7979581 1.8760204 1.8978257 1.9459594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 790.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 374.731 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.57143 0.80952 515 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576751 -3.6562425 -3.6553221 -3.6538981 -3.6469404 -3.6466295 -2.1716254 -2.1715789 -2.1713515 -2.1713149 -2.1712211 -2.1711971 -2.1707323 -2.1707202 -2.1700158 -2.1699252 -1.8230735 -0.6292943 -0.6113017 -0.6065082 -0.4197294 -0.3954372 0.0334389 0.0401132 0.1049701 0.1060769 0.1130293 0.1245194 0.1520580 0.1725760 0.1973255 0.2036625 0.2057464 0.2332642 0.3938532 0.4233011 0.4433309 0.4909416 0.6550976 0.7924176 0.8007779 0.8372660 0.8664026 0.9045256 0.9476979 0.9882106 1.0073098 1.0564662 1.0725917 1.1127288 1.1479146 1.1945556 1.2708898 1.3155175 1.3669939 1.4110975 1.4453223 1.4621781 1.5818671 1.6314253 1.6689342 1.6975091 1.7310398 1.7792390 1.7876176 1.8512422 1.8989867 1.9466720 1.9995678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 802.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 377.763 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.546 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.61905 0.80952 516 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585465 -3.6563272 -3.6552390 -3.6530387 -3.6470266 -3.6465433 -2.1716370 -2.1715406 -2.1713462 -2.1713257 -2.1712256 -2.1711822 -2.1707209 -2.1707064 -2.1700110 -2.1699163 -1.8230563 -0.6267197 -0.6116963 -0.6087410 -0.4252635 -0.3900031 0.0285933 0.0492789 0.1015928 0.1063197 0.1091890 0.1358946 0.1438662 0.1733175 0.2034722 0.2039161 0.2184746 0.2428758 0.3858586 0.4054350 0.4158320 0.4746323 0.6608306 0.7946869 0.8135688 0.8460982 0.8647208 0.9126938 0.9577395 0.9893782 1.0231139 1.0454994 1.0560065 1.0876324 1.1964538 1.2454467 1.2625527 1.3034750 1.3611469 1.3815017 1.4309542 1.4723035 1.5788126 1.6520626 1.6737311 1.7164251 1.7549419 1.7582376 1.7957663 1.8381823 1.9090719 1.9477436 1.9673074 1.9987590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 752.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 373.123 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.66667 0.80952 517 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591760 -3.6563891 -3.6551788 -3.6524215 -3.6470884 -3.6464818 -2.1716287 -2.1715288 -2.1713579 -2.1713193 -2.1712386 -2.1711720 -2.1707286 -2.1707117 -2.1700111 -2.1699248 -1.8230455 -0.6233922 -0.6120929 -0.6116816 -0.4292034 -0.3865569 0.0246074 0.0611117 0.0949230 0.1046478 0.1099992 0.1380806 0.1443459 0.1777989 0.2066468 0.2087866 0.2263962 0.2525045 0.3622535 0.3883701 0.4025660 0.4623105 0.6761324 0.7781124 0.8162731 0.8732222 0.8793225 0.9182816 0.9571118 0.9914556 0.9999662 1.0498314 1.0555734 1.0802676 1.1984977 1.2372917 1.2764888 1.3256022 1.3789129 1.4061471 1.4500661 1.4821028 1.5642087 1.6178773 1.6725051 1.6799560 1.6920891 1.7636840 1.8085473 1.8550898 1.9316770 1.9646382 1.9800602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 868.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 445.422 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.052 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.5, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.71429 0.80952 518 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595073 -3.6564219 -3.6551478 -3.6520984 -3.6471215 -3.6464506 -2.1716367 -2.1715244 -2.1713721 -2.1713362 -2.1712576 -2.1711822 -2.1707199 -2.1707043 -2.1700177 -2.1699396 -1.8230405 -0.6198857 -0.6149547 -0.6123226 -0.4312485 -0.3849219 0.0224572 0.0723588 0.0870500 0.1021366 0.1127806 0.1346535 0.1478986 0.1832878 0.2117937 0.2141196 0.2245029 0.2592079 0.3434424 0.3820140 0.3924903 0.4564873 0.6928629 0.7612886 0.8151223 0.8879005 0.8993262 0.9306624 0.9446769 0.9821024 0.9933280 1.0292523 1.0622462 1.1074718 1.1623846 1.2236035 1.2942147 1.3455348 1.4023315 1.4546820 1.4860884 1.4962451 1.5677101 1.5767319 1.5959438 1.6406502 1.6759805 1.7368744 1.8135760 1.8832061 1.9505696 1.9881038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1435.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 840.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 382.747 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.845 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.42857 0.85714 519 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565902 -3.6564594 -3.6550972 -3.6549677 -3.6469502 -3.6466227 -2.1716594 -2.1716272 -2.1713185 -2.1712928 -2.1712430 -2.1712108 -2.1707440 -2.1707222 -2.1700425 -2.1699823 -1.8231913 -0.6301065 -0.6113260 -0.6047979 -0.4217605 -0.3991488 0.0294225 0.0582244 0.0969530 0.0978343 0.1125300 0.1210809 0.1539561 0.1871001 0.1918024 0.1944381 0.2134803 0.2200273 0.3784036 0.4500666 0.4794148 0.5091119 0.6946272 0.7587627 0.7975082 0.8705179 0.8880332 0.9000373 0.9225029 0.9257607 0.9882866 1.0059671 1.0498437 1.0633126 1.1641920 1.2029797 1.3173439 1.3481844 1.3739471 1.4496369 1.4608667 1.5113968 1.5555468 1.5930154 1.6226179 1.6586992 1.6919365 1.7425508 1.8019561 1.8556658 1.9459278 1.9529001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 809.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 371.659 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.47619 0.85714 520 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566396 -3.6561434 -3.6554175 -3.6549237 -3.6468396 -3.6467312 -2.1716375 -2.1716036 -2.1713259 -2.1713082 -2.1712167 -2.1712052 -2.1707412 -2.1707290 -2.1700221 -2.1699810 -1.8230977 -0.6308531 -0.6109542 -0.6051384 -0.4109820 -0.4050170 0.0285203 0.0477023 0.1046033 0.1059533 0.1140484 0.1165863 0.1631924 0.1724191 0.1915727 0.1927369 0.2115633 0.2189528 0.3828885 0.4408505 0.4852850 0.4915782 0.6762834 0.7692961 0.8053312 0.8560399 0.8802673 0.8914670 0.9232075 0.9490371 0.9835545 1.0368861 1.0777585 1.1023374 1.1396085 1.1708051 1.3035437 1.3426584 1.4080817 1.4396938 1.5070650 1.5190324 1.5314761 1.5646838 1.6214667 1.6434874 1.6956322 1.7440238 1.8044155 1.8750845 1.9138476 1.9661153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 780.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 369.920 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.09524 0.52381 0.85714 521 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572276 -3.6567463 -3.6548236 -3.6543450 -3.6468361 -3.6467321 -2.1716131 -2.1715805 -2.1713328 -2.1713124 -2.1712102 -2.1711910 -2.1707329 -2.1707164 -2.1700152 -2.1699418 -1.8230104 -0.6303050 -0.6108294 -0.6063982 -0.4108074 -0.4010461 0.0304504 0.0379682 0.1088897 0.1115779 0.1166915 0.1179212 0.1596032 0.1659095 0.1957257 0.1987269 0.2061517 0.2249667 0.3855099 0.4289613 0.4568396 0.4788494 0.6645961 0.7926096 0.8092958 0.8417472 0.8629800 0.9005406 0.9376121 0.9628705 0.9923865 1.0687128 1.0881356 1.1103949 1.1458998 1.1700727 1.2883259 1.3302468 1.4250248 1.4497301 1.4524752 1.4968811 1.5503431 1.5753237 1.6508479 1.6618966 1.7088721 1.7726215 1.8045836 1.8569590 1.8972043 1.9581882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 940.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 389.206 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.57143 0.85714 522 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581950 -3.6568425 -3.6547335 -3.6533936 -3.6469302 -3.6466375 -2.1716068 -2.1715530 -2.1713591 -2.1713252 -2.1712219 -2.1712029 -2.1707199 -2.1707162 -2.1700179 -2.1699213 -1.8229364 -0.6285592 -0.6109241 -0.6084915 -0.4157833 -0.3930738 0.0289218 0.0372870 0.1086884 0.1116776 0.1168797 0.1285729 0.1508407 0.1656200 0.1998794 0.2024096 0.2116148 0.2333055 0.3816704 0.4124222 0.4213618 0.4639858 0.6631675 0.7926198 0.8081413 0.8600305 0.8625410 0.9078450 0.9508516 0.9628918 1.0275965 1.0560237 1.0654514 1.0985901 1.1795217 1.2315459 1.2874419 1.3359819 1.3799411 1.4166184 1.4465051 1.4708120 1.5713263 1.6310651 1.6599931 1.6903609 1.7385126 1.7836754 1.7933358 1.8162174 1.9230003 1.9638522 1.9781762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1612.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 736.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.960 114.010 Mflops Seclr4(Backtransform (CPU)) : 0.740 11.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 5.2 K= 1.19048 0.61905 0.85714 523 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589551 -3.6569188 -3.6546631 -3.6526480 -3.6470054 -3.6465620 -2.1716068 -2.1715309 -2.1713809 -2.1713328 -2.1712372 -2.1711867 -2.1707171 -2.1707150 -2.1700119 -2.1699176 -1.8228806 -0.6258497 -0.6112942 -0.6111314 -0.4196555 -0.3873955 0.0227705 0.0465977 0.1045282 0.1118818 0.1156670 0.1390979 0.1457943 0.1680908 0.2013307 0.2044408 0.2220687 0.2430848 0.3669336 0.3884307 0.3983822 0.4519066 0.6726025 0.7758026 0.8091735 0.8756008 0.8826204 0.9138139 0.9499654 0.9767803 1.0173787 1.0544774 1.0717528 1.0812544 1.2194742 1.2671532 1.2884252 1.3348997 1.3735021 1.4105907 1.4358294 1.4813368 1.5633405 1.6325558 1.6695181 1.7240906 1.7328642 1.7562415 1.7811677 1.8333222 1.9123814 1.9584069 1.9685445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1640.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 840.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 370.400 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 1.23810 0.66667 0.85714 524 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594427 -3.6569673 -3.6546184 -3.6521734 -3.6470530 -3.6465151 -2.1716076 -2.1715255 -2.1714028 -2.1713336 -2.1712614 -2.1711806 -2.1707284 -2.1707089 -2.1700123 -2.1699271 -1.8228461 -0.6225485 -0.6145626 -0.6113364 -0.4221053 -0.3840813 0.0188587 0.0565068 0.0987808 0.1094420 0.1174019 0.1430796 0.1449998 0.1746549 0.2034823 0.2079948 0.2246670 0.2523412 0.3477386 0.3712963 0.3847108 0.4448873 0.6879373 0.7630376 0.8060159 0.8779846 0.8965710 0.9329110 0.9489133 0.9759804 1.0029753 1.0368852 1.0716649 1.1238281 1.2047944 1.2521657 1.3006217 1.3511963 1.3892882 1.4440027 1.4665944 1.4880487 1.5663406 1.6048773 1.6454500 1.6665681 1.6851091 1.7450672 1.8263294 1.8532387 1.9326385 1.9663710 1.9928256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 799.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 378.383 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.835 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.28571 0.71429 0.85714 525 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596103 -3.6569839 -3.6546028 -3.6520114 -3.6470699 -3.6464986 -2.1716168 -2.1715352 -2.1714040 -2.1713496 -2.1712640 -2.1711773 -2.1707433 -2.1707395 -2.1700102 -2.1699488 -1.8228344 -0.6199643 -0.6171225 -0.6114171 -0.4229432 -0.3830023 0.0175271 0.0613260 0.0955955 0.1082845 0.1183694 0.1422018 0.1464789 0.1786434 0.2069264 0.2093366 0.2218579 0.2565513 0.3401370 0.3645372 0.3797538 0.4426151 0.6966656 0.7571105 0.8039007 0.8744413 0.9068442 0.9407264 0.9465471 0.9773791 0.9972668 1.0233866 1.0833867 1.1481725 1.1822407 1.2361018 1.3160293 1.3511935 1.3984654 1.4578210 1.4900243 1.5367411 1.5515787 1.5932891 1.6020482 1.6300089 1.6716649 1.7383518 1.8209990 1.8816917 1.9690136 1.9690983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1668.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1030.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 255.302 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.789 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.38095 0.90476 526 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570618 -3.6569424 -3.6546099 -3.6544923 -3.6470563 -3.6465202 -2.1716757 -2.1716232 -2.1713125 -2.1712989 -2.1712703 -2.1712113 -2.1707500 -2.1707161 -2.1700492 -2.1699878 -1.8233127 -0.6282854 -0.6119566 -0.6049758 -0.4332276 -0.3941448 0.0319987 0.0695656 0.0867526 0.0919070 0.1092148 0.1296528 0.1434319 0.1958583 0.1984553 0.2013600 0.2135684 0.2262877 0.3757327 0.4602226 0.4612637 0.5184207 0.7131917 0.7578504 0.7936035 0.8724175 0.8915754 0.9076491 0.9104409 0.9349407 0.9817609 1.0028524 1.0208268 1.0383368 1.1638058 1.2344533 1.2899906 1.3450293 1.4039625 1.4158446 1.4566196 1.5230995 1.5495594 1.5510438 1.6448571 1.6807649 1.7493011 1.7597180 1.7974306 1.8565618 1.9072260 1.9189189 1.9921478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 971.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 387.542 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.082 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.04762 0.42857 0.90476 527 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571159 -3.6559203 -3.6556366 -3.6544466 -3.6469476 -3.6466247 -2.1716370 -2.1716033 -2.1713148 -2.1713013 -2.1712240 -2.1712065 -2.1707415 -2.1707166 -2.1700245 -2.1699764 -1.8231612 -0.6299480 -0.6112384 -0.6052374 -0.4209890 -0.3985575 0.0281686 0.0576216 0.0972663 0.0994195 0.1127791 0.1230117 0.1533898 0.1810216 0.1952310 0.1979981 0.2137416 0.2188895 0.3763444 0.4502308 0.4708400 0.5004349 0.6964602 0.7695958 0.8094574 0.8636238 0.8757987 0.8985490 0.9142173 0.9303682 0.9720696 1.0348278 1.0508102 1.0735283 1.1630941 1.2025840 1.3190099 1.3408922 1.3865014 1.4450060 1.4623832 1.5221568 1.5534765 1.5827397 1.6252455 1.6577474 1.7083338 1.7403645 1.8004800 1.8673164 1.9265556 1.9541387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.9 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1856.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 742.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 235.806 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.927 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 1.09524 0.47619 0.90476 528 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572271 -3.6567470 -3.6548218 -3.6543460 -3.6468373 -3.6467311 -2.1716055 -2.1715890 -2.1713218 -2.1713146 -2.1712117 -2.1711957 -2.1707317 -2.1707214 -2.1700238 -2.1699472 -1.8230105 -0.6303674 -0.6107340 -0.6063999 -0.4089947 -0.4029936 0.0261095 0.0442844 0.1067168 0.1096983 0.1175781 0.1199975 0.1594779 0.1663624 0.1956937 0.1987814 0.2104272 0.2184120 0.3777426 0.4370205 0.4642825 0.4696803 0.6810289 0.7925205 0.8204682 0.8381605 0.8624545 0.9027670 0.9269939 0.9352031 0.9806861 1.0743495 1.0779492 1.1194027 1.1434714 1.1687626 1.3061431 1.3556200 1.4061632 1.4368108 1.5159128 1.5193118 1.5436244 1.5574991 1.6168885 1.6458907 1.7063585 1.7690455 1.8001398 1.8664954 1.9030335 1.9718430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1598.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 714.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 207.224 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 2.7 K= 1.14286 0.52381 0.90476 529 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577869 -3.6573325 -3.6542507 -3.6538007 -3.6468325 -3.6467343 -2.1715949 -2.1715669 -2.1713492 -2.1713355 -2.1712076 -2.1712045 -2.1707183 -2.1707181 -2.1700197 -2.1699385 -1.8228737 -0.6295464 -0.6104811 -0.6083621 -0.4071071 -0.3983882 0.0277280 0.0324944 0.1127231 0.1179751 0.1214783 0.1222796 0.1557783 0.1597385 0.1999371 0.2023695 0.2067178 0.2247501 0.3752562 0.4180633 0.4331669 0.4520242 0.6732081 0.7910813 0.8031596 0.8593550 0.8687105 0.9110317 0.9310470 0.9467976 1.0153661 1.0775799 1.0859541 1.0980478 1.1678428 1.2060264 1.3022484 1.3461914 1.4250982 1.4541453 1.4589186 1.5014904 1.5547981 1.5741507 1.6446078 1.6636334 1.7167203 1.7847425 1.8087992 1.8330836 1.9073723 1.9727373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 762.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 366.888 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.57143 0.90476 530 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586619 -3.6574219 -3.6541703 -3.6529441 -3.6469174 -3.6466476 -2.1715893 -2.1715457 -2.1713609 -2.1713465 -2.1712184 -2.1711905 -2.1707142 -2.1707080 -2.1700214 -2.1699187 -1.8227617 -0.6276281 -0.6109948 -0.6104346 -0.4104911 -0.3901074 0.0229519 0.0336549 0.1136350 0.1178480 0.1229859 0.1333357 0.1509676 0.1598819 0.1989514 0.2021948 0.2171574 0.2333386 0.3652940 0.3929028 0.4012579 0.4408143 0.6763094 0.7699167 0.8006946 0.8707513 0.8937157 0.9111551 0.9292057 0.9749819 1.0363828 1.0689921 1.0710546 1.0869866 1.2074863 1.2661289 1.3119201 1.3518844 1.3931180 1.4275998 1.4496453 1.4844748 1.5618474 1.6281755 1.6478069 1.6968501 1.7394650 1.7781412 1.7887122 1.8170422 1.9270379 1.9487450 1.9903933 1.9976868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2247.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 842.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 408.671 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.23810 0.61905 0.90476 531 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592948 -3.6574854 -3.6541136 -3.6523282 -3.6469785 -3.6465852 -2.1715874 -2.1715084 -2.1713941 -2.1713318 -2.1712369 -2.1711789 -2.1707274 -2.1707161 -2.1700114 -2.1699194 -1.8226826 -0.6248795 -0.6141229 -0.6104971 -0.4129081 -0.3845546 0.0166362 0.0414771 0.1107097 0.1164679 0.1228741 0.1418632 0.1503016 0.1647718 0.1968754 0.2050068 0.2237279 0.2433018 0.3500470 0.3674560 0.3801571 0.4330038 0.6878813 0.7586057 0.7974233 0.8728394 0.8923241 0.9223876 0.9368591 0.9915332 1.0144725 1.0596221 1.0792832 1.1240600 1.2337641 1.2828534 1.3087754 1.3651186 1.3767061 1.4383402 1.4539210 1.4892731 1.5624385 1.6239189 1.6582620 1.7038154 1.7315513 1.7395726 1.7990212 1.8398457 1.9063450 1.9457811 1.9711753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1897.401 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 726.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 305.622 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.655 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 1.28571 0.66667 0.90476 532 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6596273 -3.6575190 -3.6540841 -3.6520059 -3.6470104 -3.6465533 -2.1715726 -2.1715203 -2.1714161 -2.1713354 -2.1712592 -2.1711747 -2.1707265 -2.1707071 -2.1699882 -2.1699094 -1.8226418 -0.6217752 -0.6173812 -0.6105624 -0.4141659 -0.3818077 0.0134352 0.0475388 0.1074987 0.1146967 0.1232971 0.1450788 0.1506476 0.1721427 0.1969628 0.2069751 0.2229794 0.2514176 0.3405129 0.3508505 0.3686214 0.4289449 0.6986631 0.7563181 0.7944275 0.8582762 0.8986128 0.9278233 0.9460099 0.9835171 1.0144541 1.0436664 1.1010183 1.1741811 1.2141004 1.2589833 1.3223193 1.3603201 1.3847456 1.4490039 1.4900771 1.5143773 1.5957229 1.6006564 1.6258666 1.6555951 1.6741735 1.7474955 1.8319805 1.8678652 1.9137074 1.9507805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1478.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 825.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 355.784 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.074 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.33333 0.95238 533 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575025 -3.6573989 -3.6541477 -3.6540451 -3.6471564 -3.6464233 -2.1717113 -2.1716388 -2.1713007 -2.1712852 -2.1712757 -2.1712065 -2.1707511 -2.1707041 -2.1700526 -2.1699959 -1.8234812 -0.6256788 -0.6128540 -0.6052222 -0.4453748 -0.3906101 0.0358703 0.0741917 0.0780146 0.0869573 0.1121213 0.1333814 0.1383385 0.1992085 0.2092466 0.2099248 0.2176384 0.2325578 0.3795700 0.4419436 0.4701843 0.5267402 0.7215728 0.7562279 0.7899590 0.8700610 0.8741957 0.9156576 0.9351644 0.9497904 0.9821145 0.9904710 0.9981844 1.0329247 1.1137053 1.2560062 1.2970603 1.3166510 1.3998530 1.4374817 1.4747098 1.5013193 1.5178630 1.5697288 1.6433719 1.6856687 1.7372579 1.7955064 1.8501002 1.8517139 1.8655471 1.8899833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.380 101.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 390.883 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 4.6 K= 1.04762 0.38095 0.95238 534 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575612 -3.6564180 -3.6551326 -3.6539984 -3.6470530 -3.6465223 -2.1716377 -2.1715961 -2.1713134 -2.1713073 -2.1712337 -2.1712123 -2.1707434 -2.1707010 -2.1700323 -2.1699744 -1.8232825 -0.6281349 -0.6118597 -0.6054256 -0.4324163 -0.3935819 0.0305798 0.0694923 0.0869487 0.0937131 0.1086649 0.1315846 0.1433565 0.1890140 0.2016640 0.2053602 0.2135192 0.2254351 0.3746399 0.4527632 0.4601681 0.5097572 0.7161368 0.7695346 0.8032129 0.8702287 0.8740722 0.8940813 0.9184442 0.9299100 0.9671075 1.0238260 1.0368688 1.0490126 1.1625204 1.2334092 1.2869182 1.3370806 1.4051996 1.4299686 1.4515727 1.5355566 1.5455896 1.5479352 1.6453948 1.6960290 1.7412669 1.7579112 1.8046360 1.8596984 1.8940592 1.9244425 1.9955603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 928.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 380.918 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.941 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.42857 0.95238 535 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576747 -3.6562429 -3.6553194 -3.6538991 -3.6469416 -3.6466281 -2.1716254 -2.1715707 -2.1713243 -2.1713007 -2.1712154 -2.1712046 -2.1707156 -2.1707091 -2.1700172 -2.1699505 -1.8230738 -0.6294735 -0.6110060 -0.6065144 -0.4188252 -0.3966778 0.0251563 0.0543046 0.0992427 0.1039468 0.1144382 0.1275062 0.1519884 0.1736040 0.1972923 0.2053260 0.2134713 0.2171142 0.3730019 0.4443718 0.4509662 0.4800365 0.7018434 0.7937994 0.8246632 0.8348798 0.8634398 0.9047405 0.9092013 0.9236296 0.9761174 1.0559128 1.0754867 1.1044748 1.1537607 1.1956496 1.3216599 1.3346042 1.3902275 1.4454321 1.4602191 1.5260505 1.5750830 1.5808560 1.6303257 1.6584940 1.7225681 1.7628424 1.7948038 1.8519648 1.9319368 1.9519499 1.9965799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 946.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 377.634 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.356 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.47619 0.95238 536 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6577870 -3.6573327 -3.6542497 -3.6538013 -3.6468331 -3.6467330 -2.1715828 -2.1715796 -2.1713343 -2.1713181 -2.1712071 -2.1712022 -2.1707181 -2.1707112 -2.1700152 -2.1699368 -1.8228738 -0.6296041 -0.6103917 -0.6083662 -0.4059448 -0.3996233 0.0225627 0.0387561 0.1103214 0.1157217 0.1229529 0.1253176 0.1554244 0.1604698 0.1998876 0.2037097 0.2090203 0.2182430 0.3698849 0.4236273 0.4411197 0.4448361 0.6893102 0.7897876 0.8011734 0.8543536 0.8707719 0.9062897 0.9199780 0.9390226 1.0046870 1.0781446 1.1050488 1.1075482 1.1686393 1.1789060 1.3167754 1.3577789 1.4039853 1.4428457 1.5133634 1.5163529 1.5477819 1.5849195 1.6230504 1.6446020 1.7194217 1.7880498 1.7993333 1.8556103 1.8926146 1.9834158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 948.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 379.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.19048 0.52381 0.95238 537 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583042 -3.6578872 -3.6537143 -3.6533026 -3.6468272 -3.6467373 -2.1715836 -2.1715616 -2.1713767 -2.1713586 -2.1712192 -2.1712084 -2.1707336 -2.1707246 -2.1700184 -2.1699382 -1.8226995 -0.6285813 -0.6108421 -0.6100342 -0.4021834 -0.3949797 0.0239428 0.0258714 0.1182918 0.1237093 0.1277689 0.1295200 0.1532001 0.1545557 0.1991289 0.2028423 0.2122155 0.2249860 0.3612806 0.3968892 0.4106031 0.4306986 0.6860326 0.7629794 0.7938504 0.8658689 0.8847161 0.9125220 0.9238113 0.9780757 1.0457730 1.0692841 1.0850745 1.0953817 1.1940273 1.2421832 1.3235298 1.3492312 1.4325855 1.4559944 1.4688013 1.5127194 1.5522819 1.5879117 1.6330852 1.6668893 1.7299118 1.7919535 1.7999713 1.8408782 1.9112872 1.9753088 1.9804268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 991.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 416.239 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 1.23810 0.57143 0.95238 538 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590677 -3.6579657 -3.6536452 -3.6525592 -3.6469008 -3.6466609 -2.1715781 -2.1715300 -2.1713778 -2.1713705 -2.1712219 -2.1711889 -2.1707127 -2.1707078 -2.1700176 -2.1699166 -1.8225648 -0.6265821 -0.6137847 -0.6098791 -0.4041580 -0.3867952 0.0163817 0.0287510 0.1208414 0.1228121 0.1295016 0.1384978 0.1543091 0.1559991 0.1938495 0.2036129 0.2211124 0.2338150 0.3479718 0.3682690 0.3829406 0.4217689 0.6927075 0.7487411 0.7886519 0.8703237 0.8887606 0.8987469 0.9417255 1.0122364 1.0298113 1.0792919 1.0861398 1.1135855 1.2282089 1.2910466 1.3274510 1.3611714 1.4076509 1.4355099 1.4690378 1.4998810 1.5633443 1.6258650 1.6379741 1.7006704 1.7278284 1.7785737 1.7968817 1.8352033 1.9120042 1.9275409 1.9892800 1.9950165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 966.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 371.197 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.28571 0.61905 0.95238 539 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595564 -3.6580145 -3.6536019 -3.6520851 -3.6469466 -3.6466124 -2.1715462 -2.1715085 -2.1713971 -2.1713331 -2.1712259 -2.1711688 -2.1707136 -2.1707096 -2.1699842 -2.1699012 -1.8224798 -0.6239008 -0.6169787 -0.6098385 -0.4054044 -0.3818188 0.0106820 0.0341990 0.1194231 0.1212918 0.1282995 0.1441324 0.1576052 0.1634684 0.1901731 0.2053099 0.2239335 0.2438194 0.3390029 0.3438595 0.3628843 0.4157886 0.7011566 0.7496005 0.7864134 0.8549696 0.8840791 0.9035814 0.9459037 1.0081780 1.0309568 1.0673513 1.1112488 1.1765922 1.2427545 1.2901446 1.3198278 1.3682792 1.3841129 1.4409388 1.4907630 1.5061505 1.5850728 1.6274865 1.6490890 1.6866600 1.7058698 1.7574573 1.8172968 1.8457072 1.8991846 1.9279098 1.9637202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 928.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 128.067 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.927 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.9 K= 1.33333 0.66667 0.95238 540 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597248 -3.6580322 -3.6535869 -3.6519233 -3.6469629 -3.6465966 -2.1715365 -2.1715047 -2.1714170 -2.1713493 -2.1712325 -2.1711768 -2.1707276 -2.1707239 -2.1699848 -2.1699076 -1.8224509 -0.6215992 -0.6194417 -0.6098358 -0.4058313 -0.3801592 0.0087763 0.0366570 0.1183524 0.1203377 0.1280518 0.1455295 0.1588611 0.1687547 0.1886011 0.2061557 0.2228677 0.2491932 0.3332286 0.3386720 0.3532891 0.4136805 0.7036477 0.7564558 0.7852908 0.8398155 0.8872253 0.9067676 0.9427158 1.0049522 1.0339201 1.0598359 1.1349261 1.2218633 1.2299838 1.2610681 1.3332794 1.3578473 1.3771658 1.4476248 1.4908517 1.5423814 1.6205057 1.6331200 1.6349051 1.6460433 1.6640533 1.7648193 1.8346196 1.8688628 1.8866476 1.9288308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1460.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1030.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 420.904 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.789 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.28571 1.00000 541 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6579032 -3.6578185 -3.6537193 -3.6536352 -3.6472494 -3.6463352 -2.1716862 -2.1716385 -2.1712938 -2.1712826 -2.1712728 -2.1712098 -2.1707253 -2.1706487 -2.1700628 -2.1700081 -1.8236814 -0.6224716 -0.6139346 -0.6055143 -0.4574448 -0.3884098 0.0382325 0.0665852 0.0748594 0.0830419 0.1239292 0.1252837 0.1468332 0.2017557 0.2171888 0.2215615 0.2261403 0.2374811 0.3909978 0.4222549 0.4793534 0.5339467 0.7143121 0.7529312 0.7884650 0.8654261 0.8667717 0.9214452 0.9555583 0.9576196 0.9845127 0.9899552 0.9937007 1.0448756 1.0463432 1.2441673 1.2950549 1.3198705 1.4233689 1.4389744 1.4548776 1.4761774 1.5410302 1.5778657 1.6347999 1.6988713 1.7143701 1.7822824 1.7969082 1.8615982 1.8789747 1.9379661 1.9843800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1668.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1001.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 389.336 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.236 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.33333 1.00000 542 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579649 -3.6569015 -3.6546427 -3.6535888 -3.6471518 -3.6464277 -2.1716759 -2.1716123 -2.1713035 -2.1713010 -2.1712557 -2.1712054 -2.1707453 -2.1706885 -2.1700412 -2.1700085 -1.8234507 -0.6255388 -0.6127510 -0.6056864 -0.4444802 -0.3901209 0.0343644 0.0757834 0.0775919 0.0890040 0.1098023 0.1335051 0.1403676 0.1956107 0.2092692 0.2118526 0.2191401 0.2319881 0.3793387 0.4340025 0.4696902 0.5176535 0.7267830 0.7682680 0.7948898 0.8637585 0.8695196 0.9094013 0.9293327 0.9341049 0.9653102 1.0051380 1.0299668 1.0492173 1.1141923 1.2552591 1.2860849 1.3088315 1.3988868 1.4478314 1.4816716 1.5078725 1.5128547 1.5714846 1.6465733 1.7001388 1.7216377 1.8123239 1.8180589 1.8586750 1.8867040 1.8867182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 959.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 373.003 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.38095 1.00000 543 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6580788 -3.6558268 -3.6557276 -3.6534924 -3.6470427 -3.6465293 -2.1716503 -2.1715647 -2.1713116 -2.1712938 -2.1712162 -2.1712069 -2.1707098 -2.1707037 -2.1700167 -2.1699523 -1.8231946 -0.6276832 -0.6116058 -0.6067318 -0.4300048 -0.3919261 0.0270284 0.0668339 0.0891492 0.0987092 0.1085200 0.1360342 0.1432384 0.1815331 0.2024567 0.2116959 0.2138383 0.2239783 0.3730343 0.4311792 0.4573007 0.4888126 0.7231864 0.7962720 0.8099244 0.8460745 0.8599201 0.8967647 0.9060555 0.9220734 0.9771292 1.0365321 1.0779210 1.0841223 1.1554116 1.2247991 1.2764816 1.3257204 1.4001909 1.4354987 1.4548982 1.5394493 1.5534000 1.5736016 1.6503389 1.7216429 1.7297186 1.7655723 1.8135400 1.8350952 1.9117078 1.9270247 1.9749214 1.9954146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 942.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 375.999 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 1.14286 0.42857 1.00000 544 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6581953 -3.6568429 -3.6547318 -3.6533940 -3.6469312 -3.6466358 -2.1715944 -2.1715700 -2.1713341 -2.1713104 -2.1712027 -2.1711991 -2.1707155 -2.1707003 -2.1700133 -2.1699380 -1.8229367 -0.6287259 -0.6106487 -0.6085036 -0.4153800 -0.3936498 0.0209085 0.0485411 0.1027305 0.1108087 0.1185050 0.1331417 0.1504877 0.1669850 0.1998484 0.2087377 0.2148367 0.2152998 0.3676582 0.4181098 0.4420318 0.4549498 0.7097048 0.7881756 0.8022078 0.8478713 0.8687248 0.8891951 0.9210202 0.9377645 0.9996362 1.0634731 1.1156865 1.1215926 1.1565224 1.1854943 1.3275796 1.3338989 1.3680311 1.4585211 1.4666074 1.5178666 1.5958948 1.6158641 1.6375747 1.6551432 1.7327145 1.7896776 1.7970316 1.8324915 1.9130875 1.9656760 1.9702534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1848.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 875.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 357.863 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.106 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.19048 0.47619 1.00000 545 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6583045 -3.6578865 -3.6537137 -3.6533020 -3.6468272 -3.6467360 -2.1715703 -2.1715667 -2.1713532 -2.1713324 -2.1712055 -2.1712048 -2.1707243 -2.1707097 -2.1700153 -2.1699311 -1.8226996 -0.6286308 -0.6108473 -0.6099565 -0.4019950 -0.3951600 0.0181850 0.0317629 0.1150161 0.1236402 0.1280614 0.1337176 0.1522746 0.1557006 0.2006234 0.2049998 0.2096797 0.2200658 0.3585836 0.3973615 0.4210643 0.4262300 0.7005986 0.7569407 0.7900134 0.8615806 0.8622759 0.9189656 0.9251161 0.9833056 1.0366312 1.0790148 1.0880724 1.1188996 1.1859300 1.2142569 1.3285419 1.3459696 1.4081573 1.4543932 1.5160724 1.5206385 1.5546421 1.6113497 1.6298229 1.6426051 1.7402766 1.7961126 1.7971513 1.8693127 1.8740692 1.9818172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2257.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 736.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.210 107.240 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 4.8 K= 1.23810 0.52381 1.00000 546 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587671 -3.6583957 -3.6532246 -3.6528602 -3.6468203 -3.6467407 -2.1715653 -2.1715396 -2.1713917 -2.1713604 -2.1712172 -2.1712133 -2.1707210 -2.1707109 -2.1700114 -2.1699238 -1.8225031 -0.6274930 -0.6136063 -0.6095289 -0.3963652 -0.3910679 0.0186683 0.0192341 0.1248296 0.1285013 0.1354422 0.1367212 0.1512882 0.1546377 0.1939308 0.2032932 0.2170704 0.2264484 0.3448157 0.3707140 0.3909622 0.4131389 0.7016851 0.7373257 0.7813705 0.8579293 0.8719496 0.9060612 0.9487442 1.0288901 1.0501932 1.0842525 1.0978448 1.1013044 1.2164797 1.2716845 1.3195081 1.3644399 1.4415314 1.4654784 1.4767135 1.5336377 1.5610162 1.5941189 1.6260819 1.6668264 1.7359291 1.7981948 1.8224290 1.8476717 1.8978504 1.9454025 1.9719767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 760.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 369.585 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.28571 0.57143 1.00000 547 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594003 -3.6584612 -3.6531693 -3.6522447 -3.6468802 -3.6466766 -2.1715387 -2.1715294 -2.1713889 -2.1713564 -2.1712307 -2.1711682 -2.1707046 -2.1706858 -2.1699763 -2.1698887 -1.8223631 -0.6255127 -0.6166076 -0.6093078 -0.3972027 -0.3834495 0.0098332 0.0226710 0.1272418 0.1293440 0.1336206 0.1435282 0.1552649 0.1615981 0.1869580 0.2042202 0.2233844 0.2353692 0.3332581 0.3428154 0.3659781 0.4040778 0.7055322 0.7364505 0.7780287 0.8599097 0.8648319 0.8926862 0.9494272 1.0338661 1.0479719 1.0881864 1.1153618 1.1648189 1.2426708 1.3037488 1.3139915 1.3786704 1.4178601 1.4372307 1.5042018 1.5137133 1.5804728 1.6303414 1.6389707 1.6917381 1.7197837 1.7910376 1.8065859 1.8498940 1.8996766 1.9059049 1.9720505 1.9990472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2142.794 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 803.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 372.660 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.353 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.33333 0.61905 1.00000 548 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6597332 -3.6584946 -3.6531398 -3.6519233 -3.6469113 -3.6466441 -2.1715108 -2.1714751 -2.1714015 -2.1713503 -2.1712129 -2.1711595 -2.1707042 -2.1706833 -2.1699666 -2.1698889 -1.8222904 -0.6230298 -0.6195761 -0.6092220 -0.3976331 -0.3795704 0.0053977 0.0256712 0.1256208 0.1293786 0.1322946 0.1471551 0.1630494 0.1654200 0.1821951 0.2059897 0.2237611 0.2449375 0.3220982 0.3334933 0.3460593 0.3994331 0.7037591 0.7528061 0.7772963 0.8383009 0.8646516 0.8945950 0.9393990 1.0303065 1.0520702 1.0776958 1.1587658 1.2318186 1.2486196 1.2857498 1.3130185 1.3689641 1.3888339 1.4470266 1.4944914 1.5430243 1.6241024 1.6471709 1.6487716 1.6814723 1.6824456 1.7843310 1.8135843 1.8390345 1.8990677 1.9114482 1.9642656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1544.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 754.053 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 237.540 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.38095 0.38095 0.38095 549 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598196 -3.6589169 -3.6527356 -3.6518490 -3.6468757 -3.6466774 -2.1714999 -2.1714677 -2.1714097 -2.1713821 -2.1711847 -2.1711843 -2.1707232 -2.1707066 -2.1699739 -2.1699187 -1.8221313 -0.6227691 -0.6213386 -0.6086170 -0.3929382 -0.3749555 -0.0002593 0.0152154 0.1243808 0.1370541 0.1372589 0.1601415 0.1672120 0.1705548 0.1813189 0.2079834 0.2155988 0.2239874 0.3085078 0.3365565 0.3558074 0.3816544 0.6933367 0.7285228 0.7695435 0.7774018 0.9031149 0.9057758 0.9447009 1.0694252 1.1024689 1.1237542 1.1852402 1.1913203 1.2216995 1.2815681 1.2868059 1.3570617 1.3596317 1.4678221 1.5783007 1.5884467 1.6448379 1.6561276 1.6766977 1.7068919 1.7157626 1.7569397 1.8447428 1.8711596 1.8878257 1.9065469 1.9578623 1.9913348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 970.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 369.680 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.42857 0.38095 550 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598906 -3.6595544 -3.6521247 -3.6517964 -3.6468112 -3.6467382 -2.1714897 -2.1714647 -2.1714356 -2.1714102 -2.1712038 -2.1711931 -2.1707254 -2.1707142 -2.1699743 -2.1699181 -1.8219022 -0.6233148 -0.6227267 -0.6079741 -0.3821738 -0.3726555 -0.0037028 0.0015223 0.1363445 0.1403502 0.1414968 0.1544546 0.1670415 0.1701226 0.1927845 0.2150091 0.2249271 0.2253468 0.2851739 0.3199571 0.3355103 0.3555856 0.6897330 0.7216220 0.7655439 0.7731974 0.8973505 0.9081817 0.9336081 1.0741786 1.1120379 1.1495103 1.1743169 1.1844590 1.2424410 1.3404127 1.3605678 1.3849547 1.4433965 1.4788537 1.5734966 1.5773402 1.6146648 1.6381517 1.6474115 1.6793674 1.7106770 1.7836474 1.8327648 1.8792124 1.9296365 1.9312641 1.9891024 1.9919725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 991.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 408.671 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.47619 0.47619 0.38095 551 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599272 -3.6598884 -3.6518068 -3.6517689 -3.6467770 -3.6467710 -2.1714738 -2.1714633 -2.1714619 -2.1714336 -2.1712070 -2.1711943 -2.1707665 -2.1707506 -2.1700064 -2.1699456 -1.8217829 -0.6235449 -0.6234512 -0.6076672 -0.3772043 -0.3706372 -0.0054578 -0.0051370 0.1422444 0.1432194 0.1475311 0.1515326 0.1584392 0.1629833 0.2083930 0.2237490 0.2254392 0.2504687 0.2687361 0.2842368 0.3349645 0.3379794 0.6892905 0.7240411 0.7632986 0.7634320 0.9023934 0.9110804 0.9204389 1.0767628 1.1155864 1.1491519 1.1801290 1.1938699 1.2233143 1.4075448 1.4164594 1.4278360 1.4902957 1.5289517 1.5570823 1.5614974 1.5729503 1.5863432 1.6167661 1.6269377 1.6949587 1.8541691 1.8705963 1.8996387 1.9241662 1.9493387 1.9531249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 977.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 397.622 Mflops Seclr4(Backtransform (CPU)) : 0.040 221.181 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.9, HORB = 0.0, DIAG = 1.6 K= 1.00000 1.00000 0.38095 552 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591058 -3.6591058 -3.6523989 -3.6523989 -3.6475363 -3.6460666 -2.1717700 -2.1716594 -2.1712803 -2.1712803 -2.1711877 -2.1711877 -2.1706489 -2.1706147 -2.1700959 -2.1699676 -1.8245606 -0.6199671 -0.6067973 -0.6067973 -0.4937624 -0.3928406 0.0135444 0.0470869 0.0791652 0.0791652 0.0886698 0.1758895 0.1758895 0.2121679 0.2428019 0.2521866 0.2870510 0.3300453 0.3300453 0.4552709 0.5521193 0.5521193 0.6560453 0.6801351 0.7013534 0.7822213 0.8244616 0.9017443 0.9017443 0.9523458 1.0192193 1.0606993 1.0606993 1.1106647 1.2130945 1.2430838 1.2430838 1.3282699 1.3816560 1.3839278 1.3839278 1.4110382 1.4333829 1.6011922 1.6517777 1.6536408 1.6536408 1.7098001 1.7464023 1.7784483 1.7784483 1.9498621 1.9498621 1.9690492 1.9947046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 942.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 372.813 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.42857 0.38095 0.42857 553 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598173 -3.6592664 -3.6524008 -3.6518606 -3.6468361 -3.6467155 -2.1714937 -2.1714712 -2.1714278 -2.1714051 -2.1711975 -2.1711888 -2.1707329 -2.1707095 -2.1699748 -2.1699119 -1.8220165 -0.6237290 -0.6213726 -0.6082832 -0.3866290 -0.3747915 -0.0015214 0.0077939 0.1312691 0.1391424 0.1394430 0.1546735 0.1716431 0.1722266 0.1804617 0.2084941 0.2204618 0.2266015 0.2979926 0.3298245 0.3440025 0.3692797 0.6968620 0.7197094 0.7678905 0.7783153 0.9016648 0.9058566 0.9381847 1.0631142 1.1067733 1.1371886 1.1696695 1.2024325 1.2323688 1.3027220 1.3210928 1.3787037 1.4092804 1.4795647 1.5639898 1.5763439 1.6281727 1.6420397 1.6707801 1.6925118 1.7117516 1.7600720 1.8479265 1.8714021 1.8989246 1.9272432 1.9546224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 769.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 434.114 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.47619 0.42857 0.42857 554 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598712 -3.6597580 -3.6519305 -3.6518204 -3.6467871 -3.6467638 -2.1714795 -2.1714735 -2.1714524 -2.1714384 -2.1712106 -2.1712035 -2.1707655 -2.1707175 -2.1700080 -2.1699471 -1.8218425 -0.6238399 -0.6226856 -0.6078187 -0.3789682 -0.3723976 -0.0039281 -0.0024347 0.1413381 0.1421558 0.1427601 0.1502650 0.1642347 0.1672851 0.1989649 0.2188123 0.2237709 0.2380579 0.2787338 0.3009474 0.3383743 0.3458244 0.6958459 0.7153243 0.7649977 0.7701329 0.9004242 0.9074130 0.9295636 1.0701656 1.1133166 1.1523797 1.1688943 1.1945524 1.2355769 1.3636608 1.3849263 1.4145256 1.4851841 1.5000062 1.5515414 1.5717400 1.5796241 1.6218504 1.6350696 1.6477799 1.7024341 1.8278231 1.8410050 1.8890220 1.9269479 1.9394584 1.9722139 1.9847077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 940.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 382.609 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.52381 0.47619 0.42857 555 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599269 -3.6598896 -3.6518048 -3.6517687 -3.6467792 -3.6467705 -2.1714716 -2.1714555 -2.1714416 -2.1714377 -2.1712071 -2.1712023 -2.1707643 -2.1707253 -2.1700003 -2.1699718 -1.8217829 -0.6235210 -0.6234734 -0.6076690 -0.3770073 -0.3708499 -0.0058870 -0.0046265 0.1425643 0.1428408 0.1481425 0.1519686 0.1569130 0.1632554 0.2076971 0.2237122 0.2254360 0.2558253 0.2668861 0.2809933 0.3353995 0.3378706 0.6957049 0.7168334 0.7614385 0.7655384 0.9077762 0.9140689 0.9147856 1.0722046 1.1146151 1.1505344 1.1768054 1.1989175 1.2221845 1.4027098 1.4211553 1.4428292 1.4911270 1.5252910 1.5363612 1.5689991 1.5783056 1.5895091 1.6064512 1.6291238 1.6913824 1.8638298 1.8794566 1.8853171 1.9198731 1.9447286 1.9671177 1.9971736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1661.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 894.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 378.226 Mflops Seclr4(Backtransform (CPU)) : 0.050 173.466 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.95238 0.42857 556 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590715 -3.6590681 -3.6524376 -3.6524339 -3.6475276 -3.6460745 -2.1717491 -2.1716369 -2.1712692 -2.1712681 -2.1711879 -2.1711842 -2.1706400 -2.1706146 -2.1700851 -2.1699628 -1.8245286 -0.6200417 -0.6074008 -0.6067501 -0.4913848 -0.3938437 0.0157573 0.0474929 0.0784500 0.0785477 0.0903699 0.1746378 0.1749785 0.2118630 0.2420687 0.2552846 0.2818309 0.3229706 0.3362588 0.4456495 0.5402221 0.5517116 0.6674018 0.6886933 0.7050019 0.7918438 0.8305894 0.8990050 0.9032888 0.9529222 1.0151069 1.0399349 1.0530855 1.1191901 1.2019409 1.2437564 1.2455094 1.3467377 1.3604185 1.3878855 1.4087697 1.4307957 1.4516341 1.5729545 1.6343078 1.6429695 1.6556359 1.6974056 1.7615702 1.7628725 1.7702017 1.9486866 1.9550141 1.9761692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 950.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 418.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.47619 0.38095 0.47619 557 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6597221 -3.6595367 -3.6521395 -3.6519578 -3.6467958 -3.6467567 -2.1714949 -2.1714818 -2.1714374 -2.1714219 -2.1712022 -2.1711981 -2.1707168 -2.1706937 -2.1699921 -2.1699353 -1.8219563 -0.6244713 -0.6211457 -0.6081084 -0.3820515 -0.3759200 -0.0007208 0.0023888 0.1382466 0.1404071 0.1406381 0.1472254 0.1715326 0.1719327 0.1845225 0.2076134 0.2224394 0.2327114 0.2942633 0.3150704 0.3477195 0.3594261 0.7029893 0.7120245 0.7696007 0.7763312 0.8953790 0.9060363 0.9408793 1.0582158 1.1107019 1.1457086 1.1578647 1.2099076 1.2286251 1.3192257 1.3341680 1.3972053 1.4648778 1.5083065 1.5365242 1.5707021 1.5925438 1.6359515 1.6540840 1.6580779 1.7008186 1.8070026 1.8509529 1.8771934 1.9121269 1.9283694 1.9467054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 780.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 369.920 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.1, HORB = 0.0, DIAG = 1.7 K= 0.52381 0.42857 0.47619 558 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6598703 -3.6597579 -3.6519301 -3.6518197 -3.6467879 -3.6467632 -2.1714795 -2.1714632 -2.1714422 -2.1714340 -2.1712062 -2.1711943 -2.1707540 -2.1707100 -2.1700066 -2.1699600 -1.8218425 -0.6238364 -0.6226868 -0.6078207 -0.3786928 -0.3726930 -0.0041788 -0.0020633 0.1416032 0.1418620 0.1432931 0.1500586 0.1634294 0.1674871 0.1981204 0.2186569 0.2241875 0.2407009 0.2784592 0.2986630 0.3383318 0.3461554 0.7033055 0.7083344 0.7639404 0.7718697 0.9018308 0.9080805 0.9271249 1.0676408 1.1119266 1.1542381 1.1659221 1.1990043 1.2352218 1.3615483 1.3866210 1.4231624 1.4867470 1.5024673 1.5409170 1.5657107 1.5814905 1.6242389 1.6381986 1.6426917 1.7012029 1.8297878 1.8473400 1.8818321 1.9225360 1.9441565 1.9703395 1.9783643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 864.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 375.012 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.469 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.90476 0.47619 559 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589651 -3.6589538 -3.6525553 -3.6525429 -3.6475023 -3.6460977 -2.1717321 -2.1716265 -2.1712717 -2.1712629 -2.1711863 -2.1711781 -2.1706519 -2.1706110 -2.1700586 -2.1699610 -1.8244356 -0.6196971 -0.6091203 -0.6066143 -0.4867719 -0.3943436 0.0202039 0.0492170 0.0767205 0.0777005 0.0945428 0.1706483 0.1722243 0.2109317 0.2398314 0.2588215 0.2707986 0.3041684 0.3498835 0.4357166 0.5166299 0.5509255 0.6784494 0.7094792 0.7185055 0.8086409 0.8380304 0.8963353 0.9036916 0.9638222 1.0029607 1.0150918 1.0494175 1.1338838 1.1840689 1.2260085 1.2322827 1.3443852 1.3659755 1.3970466 1.4345630 1.4539946 1.4877552 1.5373508 1.6308682 1.6401389 1.6600830 1.6793840 1.7534073 1.7650897 1.8063082 1.9327428 1.9504829 1.9904171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 792.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 378.226 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.109 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.95238 0.47619 560 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591252 -3.6589418 -3.6525637 -3.6523842 -3.6475193 -3.6460821 -2.1717542 -2.1716422 -2.1712712 -2.1712534 -2.1711867 -2.1711810 -2.1706477 -2.1706268 -2.1700607 -2.1699611 -1.8244967 -0.6201116 -0.6075171 -0.6071749 -0.4890141 -0.3948476 0.0179551 0.0478042 0.0759435 0.0803753 0.0915353 0.1728146 0.1744838 0.2116133 0.2413352 0.2586567 0.2767765 0.3237695 0.3343085 0.4363708 0.5381273 0.5426984 0.6805475 0.6933396 0.7099066 0.8015647 0.8340200 0.8934279 0.9073265 0.9543238 1.0063348 1.0320149 1.0481201 1.1206924 1.1944567 1.2278664 1.2687499 1.3474685 1.3668604 1.3859560 1.4252649 1.4487234 1.4600834 1.5565816 1.6241002 1.6299494 1.6493459 1.6850072 1.7546652 1.7564689 1.7773581 1.9385836 1.9735602 1.9867069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 795.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 368.325 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.57143 0.42857 0.52381 561 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6598907 -3.6595550 -3.6521244 -3.6517971 -3.6468119 -3.6467393 -2.1714949 -2.1714694 -2.1714483 -2.1714302 -2.1712021 -2.1711944 -2.1707306 -2.1707142 -2.1699951 -2.1699441 -1.8219022 -0.6232995 -0.6227372 -0.6079806 -0.3816658 -0.3732186 -0.0037735 0.0019214 0.1370683 0.1405376 0.1411672 0.1546413 0.1652033 0.1701922 0.1908948 0.2149452 0.2249181 0.2310827 0.2843707 0.3156214 0.3357167 0.3562529 0.7012768 0.7111650 0.7638804 0.7770695 0.8995266 0.9116312 0.9270121 1.0669198 1.1080715 1.1494677 1.1711689 1.1955336 1.2426903 1.3377777 1.3610250 1.4045600 1.4434279 1.4847031 1.5535688 1.5730126 1.6082319 1.6433128 1.6454302 1.6759741 1.7088120 1.7864622 1.8412885 1.8714247 1.9254440 1.9292797 1.9740197 1.9846379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 794.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 373.259 Mflops Seclr4(Backtransform (CPU)) : 0.050 171.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.85714 0.52381 562 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587929 -3.6587661 -3.6527464 -3.6527211 -3.6474601 -3.6461358 -2.1717343 -2.1716410 -2.1712561 -2.1712330 -2.1712048 -2.1711658 -2.1706757 -2.1706131 -2.1700403 -2.1699581 -1.8242898 -0.6189541 -0.6117335 -0.6064012 -0.4802784 -0.3942786 0.0264571 0.0515328 0.0749006 0.0775325 0.1002726 0.1634893 0.1677509 0.2090529 0.2361263 0.2583294 0.2619353 0.2801115 0.3663531 0.4258094 0.4928024 0.5498939 0.6884035 0.7172695 0.7449945 0.8063395 0.8715388 0.9008184 0.9066748 0.9785986 0.9850565 0.9975449 1.0523190 1.1339627 1.1755351 1.1992092 1.2167741 1.3337142 1.3653947 1.4060257 1.4530765 1.4556761 1.5226837 1.5307726 1.6303870 1.6537012 1.6600145 1.6881683 1.7578655 1.7845043 1.8490545 1.9151091 1.9369185 1.9993112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 940.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 475.241 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.04762 0.90476 0.52381 563 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591056 -3.6587424 -3.6527625 -3.6524080 -3.6474938 -3.6461046 -2.1717371 -2.1716392 -2.1712551 -2.1712293 -2.1711822 -2.1711760 -2.1706432 -2.1705969 -2.1700501 -2.1699532 -1.8244038 -0.6197482 -0.6090969 -0.6071424 -0.4845088 -0.3952495 0.0223003 0.0492778 0.0736819 0.0810489 0.0950993 0.1682583 0.1720401 0.2108065 0.2391521 0.2623144 0.2659753 0.3075490 0.3449079 0.4274425 0.5163610 0.5411599 0.6921485 0.7149963 0.7215609 0.8158879 0.8375566 0.8881904 0.9116351 0.9653995 0.9898496 1.0214700 1.0466669 1.1288468 1.1793611 1.2054887 1.2701710 1.3388065 1.3682032 1.3954075 1.4483275 1.4644142 1.4825817 1.5413422 1.6178272 1.6312123 1.6560432 1.6631088 1.7510444 1.7674357 1.8029925 1.9305898 1.9738618 1.9950419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 944.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 384.258 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.9, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.80952 0.57143 564 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585541 -3.6585097 -3.6530096 -3.6529654 -3.6474038 -3.6461884 -2.1717491 -2.1716218 -2.1712763 -2.1712353 -2.1712273 -2.1711682 -2.1706288 -2.1706086 -2.1700322 -2.1699457 -1.8241041 -0.6179150 -0.6149167 -0.6061295 -0.4722903 -0.3937245 0.0337832 0.0529818 0.0748554 0.0783472 0.1071749 0.1524485 0.1617472 0.2059989 0.2310112 0.2458149 0.2551827 0.2653386 0.3840194 0.4166941 0.4729653 0.5486048 0.6983229 0.7175974 0.7499593 0.8169792 0.8940968 0.9176039 0.9320332 0.9642175 0.9833539 0.9975486 1.0623519 1.1185005 1.1708707 1.1763749 1.2096110 1.3231688 1.3408195 1.3974093 1.4408992 1.4614120 1.5549287 1.5564957 1.6275511 1.6667171 1.6910689 1.7204295 1.7753570 1.8228533 1.8818543 1.9022264 1.9215298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 790.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 368.638 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.152 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.85714 0.57143 565 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590126 -3.6584790 -3.6530292 -3.6525073 -3.6474526 -3.6461429 -2.1717463 -2.1716331 -2.1712634 -2.1712370 -2.1712126 -2.1711668 -2.1706646 -2.1705995 -2.1700483 -2.1699477 -1.8242582 -0.6189767 -0.6116720 -0.6069235 -0.4782084 -0.3949991 0.0283591 0.0510636 0.0725220 0.0812016 0.1005701 0.1605696 0.1677979 0.2090551 0.2355323 0.2535474 0.2654220 0.2839558 0.3605392 0.4192307 0.4922575 0.5406715 0.7000660 0.7262501 0.7462481 0.8049192 0.8710098 0.8915208 0.9197481 0.9700052 0.9841568 1.0070026 1.0531418 1.1263103 1.1710620 1.1859233 1.2534016 1.3247365 1.3620673 1.4044384 1.4483964 1.4684571 1.5163647 1.5455229 1.6146265 1.6467860 1.6595835 1.6799195 1.7524492 1.7982617 1.8279554 1.9333373 1.9589762 1.9988587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1270.370 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1008.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 481.404 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.90476 0.57143 566 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591779 -3.6584618 -3.6530436 -3.6523432 -3.6474695 -3.6461274 -2.1717477 -2.1716510 -2.1712555 -2.1712431 -2.1711999 -2.1711762 -2.1706606 -2.1706261 -2.1700449 -2.1699639 -1.8243113 -0.6193683 -0.6094361 -0.6082737 -0.4802238 -0.3954581 0.0264019 0.0500535 0.0713567 0.0841239 0.0972934 0.1626690 0.1701181 0.2103070 0.2371168 0.2559237 0.2658511 0.3060225 0.3397042 0.4201258 0.5078871 0.5268339 0.7201885 0.7205627 0.7343718 0.8194785 0.8408598 0.8815659 0.9216801 0.9739361 0.9744540 1.0278052 1.0432948 1.1201426 1.1697603 1.1892552 1.2991813 1.3152359 1.3823050 1.3896715 1.4503537 1.4764041 1.4911581 1.5584200 1.6076214 1.6232265 1.6451470 1.6637804 1.7569337 1.7865661 1.8036850 1.9391684 1.9789679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 769.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 370.064 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.00000 0.76190 0.61905 567 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582552 -3.6581912 -3.6533368 -3.6532723 -3.6473327 -3.6462546 -2.1717400 -2.1716056 -2.1712877 -2.1712467 -2.1712142 -2.1711690 -2.1706718 -2.1706364 -2.1700452 -2.1699428 -1.8238949 -0.6186724 -0.6163704 -0.6058242 -0.4631889 -0.3929222 0.0405380 0.0527768 0.0783583 0.0802335 0.1150604 0.1374735 0.1545134 0.2020077 0.2246555 0.2335964 0.2371992 0.2639728 0.4021274 0.4099099 0.4578325 0.5468667 0.6963965 0.7153815 0.7465823 0.8442106 0.8847161 0.9430352 0.9485031 0.9738733 0.9828841 1.0149898 1.0769580 1.1005441 1.1459886 1.1791097 1.2145461 1.2994887 1.3085435 1.3736503 1.4372970 1.4533824 1.5916555 1.5949540 1.6318121 1.6697936 1.7454893 1.7686479 1.7918979 1.8556522 1.8917101 1.9068430 1.9270146 1.9984431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 813.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 373.259 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.80952 0.61905 568 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588476 -3.6581560 -3.6533602 -3.6526798 -3.6473966 -3.6461952 -2.1717529 -2.1716244 -2.1712709 -2.1712443 -2.1712268 -2.1711713 -2.1706825 -2.1706245 -2.1700429 -2.1699638 -1.8240728 -0.6178969 -0.6148324 -0.6066387 -0.4704712 -0.3941947 0.0353300 0.0518215 0.0737873 0.0818107 0.1073947 0.1491943 0.1620352 0.2060202 0.2305388 0.2409013 0.2595773 0.2684309 0.3775281 0.4123320 0.4716217 0.5397953 0.7060600 0.7251066 0.7556175 0.8110315 0.8863489 0.9218799 0.9407167 0.9529671 0.9948023 0.9998845 1.0656024 1.1096689 1.1673060 1.1784045 1.2328602 1.3030534 1.3467962 1.3926623 1.4383574 1.4663374 1.5464663 1.5748403 1.6211431 1.6575191 1.6839769 1.7245008 1.7618713 1.8435527 1.8452404 1.9306086 1.9526983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1905.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 980.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 476.389 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.750 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 1.09524 0.85714 0.61905 569 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591744 -3.6581220 -3.6533888 -3.6523542 -3.6474297 -3.6461641 -2.1717548 -2.1716242 -2.1712515 -2.1712465 -2.1712281 -2.1711655 -2.1706701 -2.1706225 -2.1700319 -2.1699594 -1.8241664 -0.6185859 -0.6115930 -0.6083688 -0.4742211 -0.3949441 0.0320112 0.0505458 0.0712616 0.0860369 0.1018003 0.1539254 0.1664689 0.2088762 0.2337429 0.2448360 0.2685029 0.2880300 0.3481605 0.4139142 0.4867098 0.5228447 0.7246782 0.7429195 0.7526152 0.8024876 0.8622717 0.8954262 0.9327276 0.9568847 0.9880660 1.0213015 1.0514372 1.1025865 1.1687107 1.1788700 1.2797835 1.3117471 1.3760281 1.4029176 1.4397461 1.4849833 1.5101245 1.5710622 1.6000230 1.6190048 1.6644019 1.6853591 1.7582169 1.7967773 1.8365938 1.9620231 1.9761010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 773.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 249.298 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.686 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.3, HORB = 0.0, DIAG = 2.3 K= 1.00000 0.71429 0.66667 570 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579019 -3.6578181 -3.6537180 -3.6536341 -3.6472490 -3.6463329 -2.1716836 -2.1716041 -2.1712847 -2.1712611 -2.1712056 -2.1711700 -2.1706860 -2.1706644 -2.1700236 -2.1699365 -1.8236807 -0.6221115 -0.6150352 -0.6055116 -0.4533435 -0.3922924 0.0428036 0.0539316 0.0832153 0.0848991 0.1210322 0.1238012 0.1463945 0.1979423 0.2173000 0.2217008 0.2242545 0.2595534 0.4068749 0.4201554 0.4462704 0.5442837 0.6748704 0.7259522 0.7487210 0.8703966 0.8745812 0.9240348 0.9586168 0.9891100 1.0037829 1.0557603 1.0848619 1.0860649 1.1337052 1.1839343 1.2356826 1.2545717 1.2883755 1.3479940 1.4369391 1.4425393 1.6272477 1.6336448 1.6379768 1.6892387 1.7833265 1.8111504 1.8157292 1.8447152 1.8970680 1.9339922 1.9409461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 769.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 392.590 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.76190 0.66667 571 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586146 -3.6577787 -3.6537456 -3.6529209 -3.6473268 -3.6462606 -2.1717373 -2.1715975 -2.1712885 -2.1712540 -2.1712284 -2.1711787 -2.1706647 -2.1706418 -2.1700368 -2.1699458 -1.8238639 -0.6185313 -0.6163555 -0.6063165 -0.4616455 -0.3931119 0.0411511 0.0518381 0.0782195 0.0834651 0.1152771 0.1342740 0.1550202 0.2017588 0.2243103 0.2286761 0.2420048 0.2664352 0.3949020 0.4077987 0.4557240 0.5382789 0.6938303 0.7265227 0.7579321 0.8318986 0.8868522 0.9327956 0.9532117 0.9820028 0.9906515 1.0165755 1.0731874 1.0998251 1.1587814 1.1803658 1.2227322 1.2715313 1.3247789 1.3681551 1.4335720 1.4549866 1.5793319 1.6143255 1.6365361 1.6682319 1.7233911 1.7671022 1.7805636 1.8654425 1.8918396 1.9072587 1.9708415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1654.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 992.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 389.276 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.128 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.09524 0.80952 0.66667 572 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590958 -3.6577296 -3.6537882 -3.6524432 -3.6473757 -3.6462148 -2.1717622 -2.1716084 -2.1712759 -2.1712505 -2.1712381 -2.1711728 -2.1706941 -2.1706570 -2.1700373 -2.1699659 -1.8239817 -0.6175000 -0.6146404 -0.6080892 -0.4668183 -0.3938396 0.0378313 0.0504784 0.0742588 0.0874144 0.1082654 0.1418073 0.1614470 0.2058979 0.2290738 0.2339397 0.2640115 0.2713757 0.3622337 0.4089728 0.4657499 0.5209741 0.7177318 0.7468982 0.7738310 0.8004959 0.8785369 0.9304005 0.9379267 0.9503703 1.0013246 1.0121299 1.0632637 1.0861296 1.1659730 1.1786878 1.2475740 1.3036234 1.3651222 1.3939699 1.4379338 1.4784616 1.5345234 1.5930115 1.6100179 1.6227982 1.6990695 1.7204041 1.7540954 1.8128514 1.8899154 1.9547292 1.9929460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1905.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 836.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 394.253 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.14286 0.85714 0.66667 573 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592609 -3.6577123 -3.6538026 -3.6522780 -3.6473920 -3.6461989 -2.1717614 -2.1715911 -2.1712581 -2.1712501 -2.1712370 -2.1711763 -2.1706731 -2.1706439 -2.1700447 -2.1699556 -1.8240224 -0.6178148 -0.6120762 -0.6099937 -0.4685745 -0.3941260 0.0364726 0.0498629 0.0729150 0.0902332 0.1048399 0.1441536 0.1635310 0.2076760 0.2307664 0.2361939 0.2702098 0.2821487 0.3422888 0.4096896 0.4721199 0.5103933 0.7449872 0.7459299 0.7685909 0.8043336 0.8621568 0.9158673 0.9403939 0.9439520 0.9956599 1.0310531 1.0529013 1.0746195 1.1683618 1.1779726 1.2556143 1.3304376 1.3979331 1.4011474 1.4310070 1.5030325 1.5055011 1.5664285 1.5903746 1.6203241 1.6731626 1.7099677 1.7698712 1.7726306 1.8867659 1.9839133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 749.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 415.018 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 1.00000 0.66667 0.71429 574 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575018 -3.6573974 -3.6541453 -3.6540424 -3.6471551 -3.6464215 -2.1716506 -2.1716111 -2.1713094 -2.1712554 -2.1712160 -2.1711576 -2.1707178 -2.1706764 -2.1700165 -2.1699394 -1.8234805 -0.6253224 -0.6136818 -0.6052184 -0.4431175 -0.3924094 0.0407665 0.0547282 0.0872741 0.0929411 0.1087027 0.1332755 0.1377681 0.1946420 0.2093427 0.2100592 0.2151510 0.2521095 0.4071522 0.4369774 0.4376558 0.5402498 0.6558121 0.7388171 0.7519339 0.8655644 0.8905956 0.9092941 0.9528236 1.0017308 1.0186371 1.0746461 1.0765677 1.0965683 1.1431387 1.1898557 1.2230721 1.2664777 1.2754672 1.3307807 1.4347528 1.4383899 1.6160365 1.6754959 1.6795326 1.7163811 1.7673878 1.8247610 1.8326328 1.8539985 1.8820923 1.8943065 1.9755978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 749.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 379.241 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.118 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 1.04762 0.71429 0.71429 575 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583173 -3.6573576 -3.6541753 -3.6532261 -3.6472433 -3.6463377 -2.1716880 -2.1715865 -2.1712859 -2.1712596 -2.1712079 -2.1711728 -2.1706662 -2.1706611 -2.1700226 -2.1699216 -1.8236499 -0.6219609 -0.6149902 -0.6059872 -0.4520650 -0.3922107 0.0418809 0.0542398 0.0844117 0.0869341 0.1183142 0.1240200 0.1470906 0.1969474 0.2171015 0.2179289 0.2285600 0.2613559 0.4055477 0.4128794 0.4439917 0.5357127 0.6704012 0.7369182 0.7618596 0.8451843 0.8914239 0.9141827 0.9667961 0.9971983 1.0087684 1.0494619 1.0640723 1.1085167 1.1527571 1.1849286 1.2264149 1.2435594 1.3008307 1.3441966 1.4290168 1.4448890 1.6135813 1.6393232 1.6628869 1.6875137 1.7605674 1.7790712 1.8251633 1.8695295 1.9014168 1.9167505 1.9805400 1.9956051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1354.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 557.381 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.76190 0.71429 576 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589420 -3.6572938 -3.6542315 -3.6526058 -3.6473072 -3.6462775 -2.1717356 -2.1715870 -2.1712788 -2.1712600 -2.1712249 -2.1711684 -2.1706888 -2.1706564 -2.1700265 -2.1699387 -1.8237736 -0.6182117 -0.6160185 -0.6077336 -0.4583235 -0.3924569 0.0402830 0.0527460 0.0799779 0.0891348 0.1160691 0.1268979 0.1553061 0.2010150 0.2232424 0.2237421 0.2464120 0.2683549 0.3776152 0.4057097 0.4492370 0.5186130 0.6943619 0.7555752 0.7850239 0.8099783 0.8943028 0.9176621 0.9566425 0.9881205 1.0044370 1.0161486 1.0521888 1.1003374 1.1530624 1.1882470 1.2259329 1.2856674 1.3479460 1.3722871 1.4378134 1.4624319 1.5626325 1.6208414 1.6339774 1.6538209 1.7122113 1.7438152 1.7761469 1.8483638 1.9262781 1.9447065 1.9951894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1360.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 573.955 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.062 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.80952 0.71429 577 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592701 -3.6572601 -3.6542612 -3.6522805 -3.6473401 -3.6462462 -2.1717615 -2.1715727 -2.1712714 -2.1712599 -2.1712130 -2.1711753 -2.1706735 -2.1706684 -2.1700373 -2.1699335 -1.8238388 -0.6167620 -0.6144513 -0.6102221 -0.4615385 -0.3927153 0.0386750 0.0516841 0.0773312 0.0932663 0.1103361 0.1314179 0.1594088 0.2045099 0.2266286 0.2284825 0.2630430 0.2728408 0.3478843 0.4061868 0.4529614 0.5039763 0.7229719 0.7608857 0.7898221 0.8143032 0.8777603 0.9215031 0.9446181 0.9571571 1.0060397 1.0271791 1.0470949 1.0737519 1.1530799 1.1843383 1.2382246 1.3361249 1.3921110 1.3992022 1.4378950 1.4946040 1.5263875 1.5749126 1.5816407 1.6293016 1.7066799 1.7320043 1.7468418 1.8042688 1.9416013 1.9778470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 610.512 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.941 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.61905 0.76190 578 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570616 -3.6569411 -3.6546085 -3.6544899 -3.6470554 -3.6465186 -2.1716291 -2.1715997 -2.1713174 -2.1712938 -2.1712169 -2.1711834 -2.1707126 -2.1706948 -2.1700146 -2.1699273 -1.8233122 -0.6279930 -0.6125106 -0.6049724 -0.4328823 -0.3939241 0.0386356 0.0496301 0.0923568 0.1007852 0.1054638 0.1289801 0.1433495 0.1921076 0.1985751 0.2014253 0.2089864 0.2430380 0.4072613 0.4307470 0.4542428 0.5340328 0.6453734 0.7522749 0.7552045 0.8597096 0.8998507 0.9007332 0.9450838 1.0001968 1.0292661 1.0603924 1.0751253 1.1163596 1.1516189 1.1577613 1.2553945 1.2665905 1.2971012 1.3532391 1.4308468 1.4428982 1.6031996 1.6915212 1.7158785 1.7269392 1.7426511 1.7726529 1.8166930 1.8487019 1.8639635 1.9247781 1.9831198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1434.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 543.110 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.66667 0.76190 579 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579639 -3.6569011 -3.6546410 -3.6535872 -3.6471516 -3.6464252 -2.1716504 -2.1715849 -2.1713120 -2.1712786 -2.1712028 -2.1711685 -2.1706832 -2.1706777 -2.1700048 -2.1699199 -1.8234500 -0.6251625 -0.6136216 -0.6056787 -0.4420639 -0.3921002 0.0395921 0.0548916 0.0892414 0.0941070 0.1068839 0.1334340 0.1386043 0.1921854 0.2090934 0.2093991 0.2179264 0.2533361 0.4060348 0.4290527 0.4360256 0.5314835 0.6516778 0.7495257 0.7650999 0.8485627 0.8973986 0.9023058 0.9647807 1.0061947 1.0180727 1.0535761 1.0891819 1.1006507 1.1611812 1.1925196 1.2126733 1.2565509 1.2950564 1.3275229 1.4249089 1.4408931 1.6174795 1.6705060 1.6972416 1.7176924 1.7456207 1.8189830 1.8379127 1.8533669 1.8777256 1.9093228 1.9660375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1404.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.71429 0.76190 580 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587185 -3.6568252 -3.6547104 -3.6528380 -3.6472277 -3.6463525 -2.1716941 -2.1715788 -2.1713036 -2.1712831 -2.1712231 -2.1711780 -2.1706794 -2.1706746 -2.1700182 -2.1699221 -1.8235605 -0.6215991 -0.6146590 -0.6073619 -0.4490390 -0.3912851 0.0384946 0.0571463 0.0873677 0.0917419 0.1118990 0.1247790 0.1482318 0.1945054 0.2148889 0.2165327 0.2328429 0.2626714 0.3923450 0.4051331 0.4374009 0.5150458 0.6702187 0.7668108 0.7922069 0.8175864 0.8953185 0.9101636 0.9715888 1.0056817 1.0172467 1.0298322 1.0472521 1.1109383 1.1514161 1.2011165 1.2181742 1.2710288 1.3255453 1.3539402 1.4300249 1.4515747 1.5918805 1.6448915 1.6632502 1.6896437 1.7244940 1.7533130 1.8169054 1.8826577 1.9015408 1.9556321 1.9705489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1366.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 599.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.76190 0.76190 581 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592017 -3.6567768 -3.6547547 -3.6523599 -3.6472767 -3.6463059 -2.1717214 -2.1715702 -2.1712916 -2.1712822 -2.1712237 -2.1711716 -2.1706791 -2.1706606 -2.1700208 -2.1699431 -1.8236321 -0.6177798 -0.6153796 -0.6098991 -0.4533835 -0.3910533 0.0368267 0.0574843 0.0837408 0.0957423 0.1165931 0.1178366 0.1544247 0.1988718 0.2212581 0.2214568 0.2466125 0.2694662 0.3588122 0.4030897 0.4363494 0.4988007 0.6963700 0.7772631 0.7995246 0.8241154 0.8936698 0.9109044 0.9574303 0.9873631 1.0148870 1.0232216 1.0318924 1.1016056 1.1240898 1.1952357 1.2380924 1.3272239 1.3766446 1.3832575 1.4461955 1.4752648 1.5496642 1.6008588 1.6096183 1.6399018 1.7196235 1.7349414 1.7670492 1.8485147 1.9451023 1.9701696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1392.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 557.092 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.927 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.80952 0.76190 582 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593671 -3.6567593 -3.6547697 -3.6521966 -3.6472936 -3.6462895 -2.1717297 -2.1715173 -2.1712805 -2.1712685 -2.1712200 -2.1711718 -2.1706693 -2.1706606 -2.1700160 -2.1699238 -1.8236568 -0.6158176 -0.6148644 -0.6121779 -0.4548572 -0.3910250 0.0360962 0.0574137 0.0824396 0.0983711 0.1145043 0.1184574 0.1562882 0.2008953 0.2232056 0.2248448 0.2537502 0.2721876 0.3425821 0.4032598 0.4350201 0.4923921 0.7159134 0.7557524 0.8178725 0.8392449 0.8887756 0.9046154 0.9577525 0.9629167 1.0198541 1.0216871 1.0354144 1.0846828 1.1206092 1.1928388 1.2463092 1.3533273 1.3975840 1.4249903 1.4407106 1.5027999 1.5283209 1.5622775 1.5630270 1.6354408 1.7090971 1.7206812 1.7693821 1.8275058 1.9476843 1.9913975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1230.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 546.781 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.461 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.57143 0.80952 583 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565920 -3.6564592 -3.6550965 -3.6549661 -3.6469495 -3.6466235 -2.1716345 -2.1716107 -2.1713469 -2.1712989 -2.1712224 -2.1712088 -2.1707376 -2.1707150 -2.1700348 -2.1699635 -1.8231909 -0.6299176 -0.6116361 -0.6047957 -0.4230201 -0.3974226 0.0372126 0.0424604 0.0983916 0.1052204 0.1100601 0.1203625 0.1538803 0.1872007 0.1898087 0.1945305 0.2063837 0.2338232 0.4018393 0.4310935 0.4696262 0.5250039 0.6453792 0.7558750 0.7686081 0.8590376 0.8958273 0.8994226 0.9373305 0.9852641 1.0266378 1.0454736 1.0895864 1.1267339 1.1322201 1.1384620 1.2700165 1.2822140 1.3550899 1.4070384 1.4300248 1.4547172 1.5831005 1.6438486 1.7071110 1.7096125 1.7232273 1.7640698 1.7758875 1.8688220 1.8962004 1.9065396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1366.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.61905 0.80952 584 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575605 -3.6564187 -3.6551328 -3.6539973 -3.6470525 -3.6465214 -2.1716486 -2.1716021 -2.1713325 -2.1713166 -2.1712224 -2.1711848 -2.1707400 -2.1707176 -2.1700149 -2.1699417 -1.8232820 -0.6278281 -0.6124422 -0.6054210 -0.4319934 -0.3934515 0.0377282 0.0489978 0.0942649 0.1015863 0.1049619 0.1299404 0.1433002 0.1869189 0.2017151 0.2024004 0.2097064 0.2438169 0.4047819 0.4301360 0.4465941 0.5248903 0.6424492 0.7634224 0.7670915 0.8490072 0.8876336 0.9081330 0.9568582 1.0004915 1.0205048 1.0579218 1.0840064 1.1125178 1.1480034 1.1778929 1.2496208 1.2701510 1.3075335 1.3520973 1.4246857 1.4415656 1.6071105 1.6951648 1.7016825 1.7324629 1.7382369 1.7800683 1.8194001 1.8518282 1.8615490 1.9219518 1.9698283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1128.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 543.950 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.033 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.66667 0.80952 585 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584278 -3.6563334 -3.6552132 -3.6531357 -3.6471391 -3.6464370 -2.1716690 -2.1715822 -2.1713303 -2.1712985 -2.1712256 -2.1711817 -2.1707110 -2.1706947 -2.1700202 -2.1699318 -1.8233615 -0.6247546 -0.6133208 -0.6070129 -0.4392806 -0.3909493 0.0359058 0.0568964 0.0944170 0.0964201 0.1029030 0.1340153 0.1404773 0.1872086 0.2082646 0.2093596 0.2224436 0.2541743 0.3993510 0.4128526 0.4296368 0.5096643 0.6529563 0.7781545 0.7959917 0.8243239 0.8807394 0.9157562 0.9733526 1.0099682 1.0147258 1.0396795 1.0713663 1.0897308 1.1856097 1.2096764 1.2174320 1.2715299 1.3204530 1.3386313 1.4208492 1.4493307 1.6039796 1.6680985 1.6994315 1.7115178 1.7250452 1.7846528 1.8247178 1.8724291 1.8835606 1.9333630 1.9654080 1.9954264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1275.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 560.117 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.917 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.71429 0.80952 586 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590553 -3.6562714 -3.6552721 -3.6525170 -3.6472018 -3.6463764 -2.1717156 -2.1715495 -2.1713271 -2.1712984 -2.1712281 -2.1711749 -2.1707130 -2.1706939 -2.1700319 -2.1699320 -1.8234204 -0.6210685 -0.6140710 -0.6094875 -0.4443905 -0.3896409 0.0336473 0.0626062 0.0913683 0.0984849 0.1030630 0.1263897 0.1487427 0.1910145 0.2139502 0.2154734 0.2342307 0.2634245 0.3710558 0.4007777 0.4244611 0.4928463 0.6740607 0.7913111 0.8056487 0.8308333 0.8800615 0.9230068 0.9670952 1.0026174 1.0098731 1.0342597 1.0423854 1.0846754 1.1469411 1.2123607 1.2435680 1.3127256 1.3548708 1.3729017 1.4400534 1.4603240 1.5709567 1.6385491 1.6483807 1.6618482 1.7046687 1.7537701 1.8003952 1.8703535 1.9299294 1.9701221 1.9930068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1138.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 562.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.602 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.76190 0.80952 587 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593845 -3.6562386 -3.6553023 -3.6521930 -3.6472352 -3.6463442 -2.1717045 -2.1715279 -2.1713152 -2.1713040 -2.1712282 -2.1711753 -2.1707107 -2.1706827 -2.1700125 -2.1699340 -1.8234517 -0.6173903 -0.6144954 -0.6124887 -0.4470177 -0.3891254 0.0321744 0.0651551 0.0889633 0.1022888 0.1040184 0.1211610 0.1525211 0.1950556 0.2188777 0.2211501 0.2403139 0.2692471 0.3459536 0.3993402 0.4179186 0.4832892 0.6975745 0.7624511 0.8302922 0.8581036 0.8879154 0.9159635 0.9558471 0.9773918 1.0006761 1.0389020 1.0453169 1.0815988 1.1123246 1.2050397 1.2607051 1.3545680 1.3919781 1.4213156 1.4543577 1.4890167 1.5475966 1.5686955 1.5847678 1.6368684 1.7011309 1.7232229 1.7890685 1.8702566 1.9225465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1275.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 560.117 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.845 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.52381 0.85714 588 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560999 -3.6559612 -3.6555973 -3.6554604 -3.6468400 -3.6467312 -2.1716362 -2.1716180 -2.1713470 -2.1713074 -2.1712336 -2.1712104 -2.1707466 -2.1707356 -2.1700394 -2.1699627 -1.8231275 -0.6309533 -0.6111311 -0.6047032 -0.4139208 -0.4032566 0.0324547 0.0431056 0.1052896 0.1065679 0.1121738 0.1146083 0.1647510 0.1759381 0.1884015 0.1900742 0.2076988 0.2256007 0.3922582 0.4365785 0.4836068 0.5129335 0.6552400 0.7570238 0.7841651 0.8649887 0.8925043 0.8968298 0.9260289 0.9609807 1.0121568 1.0337146 1.1002622 1.1101450 1.1209835 1.1486655 1.2883156 1.3036755 1.4313027 1.4322755 1.4438938 1.4903311 1.5341116 1.6035723 1.6591296 1.6730598 1.6958649 1.7420282 1.8118635 1.8793203 1.8957836 1.9380911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1182.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 544.444 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.57143 0.85714 589 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571160 -3.6559214 -3.6556369 -3.6544457 -3.6469472 -3.6466246 -2.1716303 -2.1716117 -2.1713427 -2.1713062 -2.1712221 -2.1711997 -2.1707453 -2.1707285 -2.1700205 -2.1699610 -1.8231609 -0.6297497 -0.6115639 -0.6052349 -0.4222327 -0.3968524 0.0369858 0.0409120 0.1001856 0.1054649 0.1107807 0.1214350 0.1533422 0.1802206 0.1953059 0.1966780 0.2059058 0.2342550 0.3985558 0.4314102 0.4617789 0.5154521 0.6440470 0.7679692 0.7784461 0.8515588 0.8818523 0.9077321 0.9459475 0.9830906 1.0114757 1.0568213 1.0898006 1.1227121 1.1321975 1.1554954 1.2667148 1.2950845 1.3588544 1.4026980 1.4329185 1.4488895 1.5912344 1.6347179 1.6893855 1.7235166 1.7284174 1.7630070 1.7863234 1.8648074 1.8846579 1.9184633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1307.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 559.783 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.61905 0.85714 590 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580775 -3.6558291 -3.6557278 -3.6534917 -3.6470430 -3.6465298 -2.1716423 -2.1715790 -2.1713335 -2.1713237 -2.1712235 -2.1711879 -2.1707242 -2.1707056 -2.1700114 -2.1699245 -1.8231941 -0.6273837 -0.6121743 -0.6067193 -0.4293988 -0.3921162 0.0342765 0.0489212 0.0994155 0.1018567 0.1057567 0.1323765 0.1433290 0.1797420 0.2025017 0.2044233 0.2135127 0.2442391 0.3976416 0.4238011 0.4295540 0.5019299 0.6456405 0.7882291 0.7970808 0.8320615 0.8703302 0.9160465 0.9646492 1.0020686 1.0110978 1.0500116 1.0694245 1.0987858 1.1731585 1.2109971 1.2543560 1.2839418 1.3310263 1.3577612 1.4199330 1.4497794 1.5985120 1.6892660 1.6973786 1.7125554 1.7450771 1.7748060 1.8100142 1.8307375 1.8893581 1.9439944 1.9577804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1254.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 618.464 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.66667 0.85714 591 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588352 -3.6558001 -3.6557550 -3.6527439 -3.6471180 -3.6464561 -2.1716628 -2.1715400 -2.1713444 -2.1713077 -2.1712324 -2.1711814 -2.1707103 -2.1706881 -2.1700169 -2.1699213 -1.8232225 -0.6241371 -0.6128075 -0.6090836 -0.4348738 -0.3890943 0.0307695 0.0597249 0.0970721 0.1007372 0.1020046 0.1353769 0.1424107 0.1819949 0.2076454 0.2092103 0.2256522 0.2546349 0.3813524 0.4012299 0.4168855 0.4852730 0.6597415 0.7940974 0.8186471 0.8340838 0.8692537 0.9235440 0.9680541 1.0009712 1.0127207 1.0501858 1.0543845 1.0636277 1.1948501 1.2276000 1.2500760 1.3039286 1.3470297 1.3635602 1.4245943 1.4595327 1.5809863 1.6629598 1.6801910 1.6976799 1.7146875 1.7658872 1.8007992 1.8593706 1.9185535 1.9557013 1.9802867 1.9998606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1259.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 552.957 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.017 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.71429 0.85714 592 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593205 -3.6558465 -3.6557076 -3.6522676 -3.6471659 -3.6464095 -2.1716609 -2.1715194 -2.1713475 -2.1713082 -2.1712353 -2.1711783 -2.1707012 -2.1706749 -2.1700167 -2.1699222 -1.8232417 -0.6204392 -0.6132856 -0.6121283 -0.4382953 -0.3875073 0.0282363 0.0697336 0.0923617 0.0967380 0.1059022 0.1294723 0.1483651 0.1871972 0.2138927 0.2142935 0.2310500 0.2633592 0.3534960 0.3942821 0.4056271 0.4741392 0.6811014 0.7713374 0.8312100 0.8643948 0.8832746 0.9296333 0.9595120 0.9877383 0.9930685 1.0383597 1.0534387 1.0710988 1.1520225 1.2244506 1.2706840 1.3475178 1.3829276 1.4073228 1.4531001 1.4705656 1.5595405 1.6127770 1.6241884 1.6474292 1.6854439 1.7386144 1.8105275 1.8653893 1.9489851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1324.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 553.369 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.774 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.23810 0.76190 0.85714 593 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594878 -3.6558628 -3.6556919 -3.6521049 -3.6471831 -3.6463934 -2.1716589 -2.1715175 -2.1713491 -2.1713197 -2.1712437 -2.1711785 -2.1707006 -2.1706756 -2.1700081 -2.1699339 -1.8232485 -0.6177062 -0.6146278 -0.6134566 -0.4394577 -0.3870260 0.0273188 0.0746584 0.0895531 0.0952032 0.1080022 0.1269218 0.1500291 0.1899164 0.2155887 0.2217652 0.2286772 0.2669766 0.3416285 0.3939348 0.3986740 0.4705333 0.6946260 0.7565007 0.8351614 0.8812194 0.8968309 0.9316190 0.9485625 0.9723031 0.9867966 1.0359652 1.0574006 1.0779134 1.1308637 1.2173282 1.2821278 1.3641599 1.3986908 1.4476749 1.4623579 1.5045250 1.5423659 1.5677496 1.5791791 1.6299775 1.6818184 1.7216817 1.8028215 1.8946843 1.9226546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1286.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 551.474 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.039 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.47619 0.90476 594 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6560988 -3.6559620 -3.6555980 -3.6554616 -3.6468412 -3.6467302 -2.1716450 -2.1716350 -2.1713213 -2.1713010 -2.1712406 -2.1712141 -2.1707546 -2.1707334 -2.1700440 -2.1699666 -1.8231277 -0.6310222 -0.6110264 -0.6047047 -0.4115290 -0.4058409 0.0290627 0.0493887 0.1036867 0.1045972 0.1129218 0.1154373 0.1648268 0.1758438 0.1892653 0.1897747 0.2119853 0.2191513 0.3828541 0.4440886 0.4946784 0.4995064 0.6726385 0.7577529 0.7975693 0.8778503 0.8862484 0.9024072 0.9113977 0.9319023 0.9961446 1.0258139 1.0774708 1.0784921 1.1465477 1.1755839 1.3033893 1.3458396 1.4045054 1.4337695 1.5018407 1.5196403 1.5333323 1.5648506 1.6322172 1.6369761 1.6880968 1.7297819 1.8180420 1.8798143 1.9176127 1.9565660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1270.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 551.004 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.667 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.52381 0.90476 595 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566405 -3.6561430 -3.6554196 -3.6549228 -3.6468389 -3.6467314 -2.1716289 -2.1716180 -2.1713275 -2.1713123 -2.1712163 -2.1712055 -2.1707423 -2.1707398 -2.1700197 -2.1699641 -1.8230976 -0.6307852 -0.6110572 -0.6051379 -0.4131797 -0.4026415 0.0318439 0.0418494 0.1067636 0.1072122 0.1133477 0.1155106 0.1631748 0.1722337 0.1917888 0.1921942 0.2071444 0.2257208 0.3894282 0.4365323 0.4758363 0.5031157 0.6554071 0.7684112 0.7939331 0.8572292 0.8798618 0.9031488 0.9328751 0.9580021 0.9947141 1.0513824 1.1004614 1.1165939 1.1240893 1.1502633 1.2850758 1.3180160 1.4208210 1.4384167 1.4449014 1.4907988 1.5420322 1.5939214 1.6578246 1.6661665 1.7056853 1.7504461 1.8152614 1.8699169 1.8942987 1.9431652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1383.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 631.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.256 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.57143 0.90476 596 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6576749 -3.6562430 -3.6553221 -3.6538989 -3.6469414 -3.6466293 -2.1716272 -2.1715995 -2.1713609 -2.1713296 -2.1712268 -2.1712003 -2.1707356 -2.1707352 -2.1700220 -2.1699522 -1.8230735 -0.6292813 -0.6113242 -0.6065080 -0.4197885 -0.3953538 0.0345220 0.0387519 0.1050745 0.1063680 0.1129832 0.1242926 0.1520598 0.1725018 0.1973231 0.2033256 0.2057098 0.2342925 0.3915642 0.4264302 0.4429554 0.4916761 0.6487746 0.7949377 0.7985723 0.8411721 0.8648076 0.9113838 0.9522740 0.9799522 0.9995967 1.0608651 1.0802082 1.1103099 1.1550102 1.1881338 1.2729575 1.3197711 1.3670510 1.4003054 1.4404739 1.4508776 1.5886488 1.6302748 1.6743901 1.7192282 1.7312764 1.7776296 1.7873512 1.8230251 1.9066709 1.9491505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1152.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 550.215 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.61905 0.90476 597 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6585457 -3.6563269 -3.6552389 -3.6530381 -3.6470264 -3.6465433 -2.1716329 -2.1715286 -2.1713520 -2.1713155 -2.1712277 -2.1711824 -2.1707206 -2.1707079 -2.1700188 -2.1699158 -1.8230562 -0.6267001 -0.6117312 -0.6087396 -0.4252018 -0.3900526 0.0291180 0.0484946 0.1021751 0.1063252 0.1090136 0.1355238 0.1439000 0.1731952 0.2034881 0.2036675 0.2184287 0.2443553 0.3841838 0.4080586 0.4138612 0.4757675 0.6549207 0.7926263 0.8192173 0.8464082 0.8663327 0.9161910 0.9619575 0.9789194 1.0269751 1.0494088 1.0567566 1.0807814 1.2020105 1.2454360 1.2687143 1.3103924 1.3549743 1.3748907 1.4199974 1.4611859 1.5787475 1.6702184 1.6890159 1.7199423 1.7491203 1.7557081 1.7772493 1.8244226 1.9219600 1.9468509 1.9796785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 555.337 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.66667 0.90476 598 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591761 -3.6563891 -3.6551793 -3.6524218 -3.6470887 -3.6464822 -2.1716319 -2.1715305 -2.1713730 -2.1713215 -2.1712496 -2.1711801 -2.1707274 -2.1707155 -2.1700209 -2.1699287 -1.8230455 -0.6233705 -0.6121336 -0.6116844 -0.4290203 -0.3867549 0.0249923 0.0606865 0.0954163 0.1044536 0.1099896 0.1381614 0.1438361 0.1776887 0.2064367 0.2087791 0.2262594 0.2546443 0.3615204 0.3905891 0.3980067 0.4639671 0.6713712 0.7759165 0.8247557 0.8667087 0.8885090 0.9210359 0.9609664 0.9820308 1.0032688 1.0369411 1.0570360 1.0841223 1.1994964 1.2490513 1.2742304 1.3411066 1.3769962 1.3976648 1.4338163 1.4696164 1.5630495 1.6421602 1.6729648 1.6773621 1.6884782 1.7471059 1.8130990 1.8439507 1.9390419 1.9826351 1.9917942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1281.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 536.354 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.23810 0.71429 0.90476 599 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6595071 -3.6564222 -3.6551474 -3.6520991 -3.6471211 -3.6464503 -2.1716483 -2.1715186 -2.1713688 -2.1713246 -2.1712520 -2.1711790 -2.1707174 -2.1707165 -2.1700102 -2.1699251 -1.8230405 -0.6198600 -0.6149519 -0.6123765 -0.4309906 -0.3852161 0.0228041 0.0723298 0.0872115 0.1020664 0.1127012 0.1347835 0.1473282 0.1832775 0.2117884 0.2137448 0.2243409 0.2619686 0.3434031 0.3825139 0.3876611 0.4583116 0.6890127 0.7591652 0.8249955 0.8788129 0.9120890 0.9349991 0.9544877 0.9753718 0.9842825 1.0129376 1.0660966 1.1092189 1.1628230 1.2350981 1.2952946 1.3644971 1.3978437 1.4398541 1.4689050 1.4911969 1.5701241 1.5815171 1.6050836 1.6386456 1.6662299 1.7297210 1.8156854 1.8737578 1.9783388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1192.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 555.740 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.442 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.42857 0.95238 600 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565905 -3.6564599 -3.6550972 -3.6549677 -3.6469502 -3.6466230 -2.1716593 -2.1716265 -2.1713033 -2.1712978 -2.1712611 -2.1712101 -2.1707460 -2.1707228 -2.1700469 -2.1699630 -1.8231913 -0.6301156 -0.6113110 -0.6047980 -0.4216898 -0.3992435 0.0290747 0.0592147 0.0962806 0.0978032 0.1126843 0.1211160 0.1539558 0.1870946 0.1918997 0.1944324 0.2145689 0.2186994 0.3763755 0.4525280 0.4802012 0.5080179 0.6938826 0.7582046 0.8035807 0.8841982 0.8967024 0.8991266 0.9032943 0.9122621 0.9856349 1.0221861 1.0452163 1.0494758 1.1696011 1.2073084 1.3227874 1.3393760 1.3920132 1.4365220 1.4658409 1.5185616 1.5487874 1.5889869 1.6233151 1.6473052 1.7080917 1.7259858 1.8092837 1.8769513 1.9246195 1.9436158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 633.152 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.47619 0.95238 601 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6566399 -3.6561434 -3.6554171 -3.6549237 -3.6468396 -3.6467301 -2.1716360 -2.1716014 -2.1713089 -2.1713036 -2.1712194 -2.1711988 -2.1707420 -2.1707289 -2.1700178 -2.1699595 -1.8230977 -0.6308556 -0.6109494 -0.6051384 -0.4108253 -0.4051818 0.0281738 0.0482752 0.1043243 0.1058952 0.1140610 0.1167446 0.1631922 0.1724274 0.1915687 0.1927615 0.2115942 0.2189313 0.3808809 0.4435043 0.4872940 0.4894585 0.6739236 0.7688666 0.8079264 0.8626081 0.8798560 0.9005458 0.9199344 0.9320593 0.9802055 1.0461749 1.0787655 1.0910776 1.1443938 1.1745708 1.3029703 1.3551425 1.4027912 1.4286831 1.5128475 1.5199158 1.5370921 1.5563684 1.6205705 1.6434816 1.6961482 1.7391981 1.8157100 1.8785370 1.9122755 1.9585181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 548.217 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.877 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.52381 0.95238 602 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6572276 -3.6567464 -3.6548234 -3.6543448 -3.6468367 -3.6467324 -2.1716004 -2.1715834 -2.1713375 -2.1713210 -2.1712108 -2.1712019 -2.1707320 -2.1707124 -2.1700274 -2.1699445 -1.8230104 -0.6303016 -0.6108350 -0.6063977 -0.4108725 -0.4009747 0.0302884 0.0381015 0.1089217 0.1116356 0.1165526 0.1179738 0.1596076 0.1658864 0.1957278 0.1987188 0.2059127 0.2254316 0.3836814 0.4314454 0.4566291 0.4791430 0.6609307 0.7938802 0.8080478 0.8471748 0.8628941 0.9070802 0.9382111 0.9515237 0.9870543 1.0723774 1.0978367 1.1064135 1.1520844 1.1614873 1.2892333 1.3384389 1.4156119 1.4445560 1.4499783 1.4946512 1.5581261 1.5726111 1.6545704 1.6645069 1.7109453 1.7748922 1.8088541 1.8375093 1.9070329 1.9604583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1302.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 557.381 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.604 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.57143 0.95238 603 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6581949 -3.6568421 -3.6547339 -3.6533934 -3.6469315 -3.6466375 -2.1716091 -2.1715511 -2.1713558 -2.1713470 -2.1712108 -2.1712037 -2.1707208 -2.1707066 -2.1700268 -2.1699339 -1.8229364 -0.6285511 -0.6109378 -0.6084905 -0.4158008 -0.3930486 0.0294688 0.0366376 0.1089465 0.1117287 0.1167975 0.1283408 0.1508661 0.1655543 0.1998831 0.2022129 0.2115845 0.2340436 0.3802323 0.4141934 0.4208040 0.4645296 0.6593018 0.7911536 0.8114422 0.8617995 0.8675540 0.9083291 0.9478769 0.9572798 1.0246271 1.0649164 1.0673850 1.0930676 1.1844906 1.2273357 1.2914492 1.3429649 1.3796607 1.4055155 1.4410758 1.4656378 1.5721701 1.6379968 1.6581639 1.7147099 1.7327084 1.7820999 1.7866106 1.7971390 1.9394720 1.9682410 1.9717271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1162.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.124 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.61905 0.95238 604 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589547 -3.6569186 -3.6546630 -3.6526476 -3.6470054 -3.6465618 -2.1716014 -2.1715229 -2.1713810 -2.1713252 -2.1712493 -2.1711732 -2.1707197 -2.1707103 -2.1700116 -2.1699176 -1.8228805 -0.6258384 -0.6112882 -0.6111558 -0.4195942 -0.3874616 0.0230802 0.0462808 0.1049400 0.1116261 0.1156707 0.1387855 0.1458537 0.1679936 0.2011921 0.2044372 0.2220156 0.2442285 0.3659769 0.3914635 0.3948420 0.4527561 0.6694223 0.7745536 0.8133971 0.8786480 0.8915321 0.9079321 0.9444230 0.9740535 1.0201161 1.0531079 1.0695748 1.0827835 1.2218669 1.2722187 1.2872950 1.3447581 1.3741103 1.4046096 1.4247366 1.4731892 1.5622592 1.6498912 1.6716122 1.7264748 1.7305227 1.7489774 1.7690900 1.8281683 1.9191267 1.9683156 1.9879723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1230.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 553.369 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.917 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.23810 0.66667 0.95238 605 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6594425 -3.6569675 -3.6546184 -3.6521739 -3.6470530 -3.6465148 -2.1716154 -2.1715258 -2.1714030 -2.1713336 -2.1712621 -2.1711745 -2.1707302 -2.1707221 -2.1700063 -2.1699273 -1.8228460 -0.6225361 -0.6145603 -0.6113618 -0.4219783 -0.3842310 0.0191086 0.0564488 0.0990663 0.1091829 0.1173655 0.1432270 0.1445800 0.1745977 0.2032558 0.2079900 0.2245974 0.2540135 0.3474295 0.3725828 0.3811682 0.4458363 0.6855994 0.7617956 0.8124806 0.8735563 0.9110409 0.9297229 0.9438941 0.9811773 0.9916617 1.0312755 1.0736564 1.1262645 1.2052441 1.2621354 1.2963308 1.3665708 1.3897282 1.4308214 1.4607499 1.4786830 1.5657284 1.6268418 1.6449160 1.6545199 1.6816935 1.7363618 1.8311299 1.8444321 1.9363595 1.9877191 1.9973333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1303.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 679.992 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.835 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.28571 0.71429 0.95238 606 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596103 -3.6569846 -3.6546028 -3.6520118 -3.6470690 -3.6464988 -2.1716383 -2.1715354 -2.1714076 -2.1713289 -2.1712645 -2.1711812 -2.1707425 -2.1707400 -2.1700138 -2.1699239 -1.8228344 -0.6199471 -0.6171243 -0.6114440 -0.4227909 -0.3831853 0.0177625 0.0614185 0.0957558 0.1080667 0.1182984 0.1423612 0.1460467 0.1786568 0.2065160 0.2093248 0.2218654 0.2585283 0.3401820 0.3644520 0.3767569 0.4435635 0.6946805 0.7558222 0.8120400 0.8669803 0.9217435 0.9436487 0.9540166 0.9600274 0.9899610 1.0182054 1.0856465 1.1491086 1.1825104 1.2452946 1.3154350 1.3654891 1.3980095 1.4414322 1.4794180 1.5405743 1.5516435 1.5983435 1.6101670 1.6299437 1.6536127 1.7352518 1.8203653 1.8780687 1.9692005 1.9856262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1270.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 544.444 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.38095 1.00000 607 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6570613 -3.6569421 -3.6546098 -3.6544920 -3.6470554 -3.6465193 -2.1716734 -2.1716210 -2.1712941 -2.1712906 -2.1712324 -2.1712059 -2.1707384 -2.1707164 -2.1700216 -2.1699619 -1.8233127 -0.6282924 -0.6119414 -0.6049755 -0.4332362 -0.3941508 0.0318465 0.0705293 0.0859488 0.0918975 0.1092985 0.1296754 0.1434344 0.1959660 0.1984571 0.2013613 0.2138728 0.2257144 0.3747773 0.4614088 0.4614974 0.5179748 0.7130810 0.7580505 0.7991654 0.8786056 0.8811963 0.9034123 0.9179490 0.9276630 0.9815790 1.0137592 1.0195966 1.0254765 1.1651502 1.2370070 1.2935514 1.3418749 1.4052640 1.4383881 1.4391502 1.5256795 1.5464590 1.5493117 1.6419371 1.6818277 1.7470181 1.7561540 1.8008142 1.8754299 1.8882285 1.9153322 1.9971945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1360.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 552.957 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.42857 1.00000 608 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6571159 -3.6559198 -3.6556367 -3.6544469 -3.6469480 -3.6466235 -2.1716446 -2.1716079 -2.1713049 -2.1712998 -2.1712222 -2.1712125 -2.1707441 -2.1707213 -2.1700343 -2.1699608 -1.8231612 -0.6299525 -0.6112308 -0.6052376 -0.4209560 -0.3986013 0.0279960 0.0580925 0.0969527 0.0994045 0.1128402 0.1230494 0.1533928 0.1810406 0.1952275 0.1980248 0.2144467 0.2180691 0.3753471 0.4514915 0.4711704 0.4999604 0.6959186 0.7694879 0.8131531 0.8666741 0.8784058 0.8952519 0.9166773 0.9194966 0.9715160 1.0416532 1.0514112 1.0640038 1.1658081 1.2047332 1.3230563 1.3359600 1.3967995 1.4355095 1.4640479 1.5254133 1.5524002 1.5817479 1.6250537 1.6523148 1.7188075 1.7291358 1.8054954 1.8714202 1.9291353 1.9428226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 536.956 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.695 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.47619 1.00000 609 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6572272 -3.6567470 -3.6548217 -3.6543460 -3.6468374 -3.6467311 -2.1716052 -2.1715902 -2.1713224 -2.1713074 -2.1712115 -2.1712065 -2.1707312 -2.1707206 -2.1700253 -2.1699478 -1.8230105 -0.6303687 -0.6107320 -0.6064000 -0.4089341 -0.4030574 0.0259374 0.0445399 0.1066123 0.1096645 0.1175825 0.1200779 0.1594732 0.1663734 0.1956932 0.1987816 0.2104584 0.2183833 0.3767967 0.4383016 0.4647975 0.4691152 0.6796473 0.7932198 0.8199347 0.8418068 0.8636982 0.9080693 0.9252921 0.9256491 0.9790463 1.0776746 1.0788169 1.1182956 1.1425847 1.1696772 1.3064849 1.3637303 1.4015202 1.4302339 1.5176397 1.5188381 1.5462403 1.5564322 1.6181126 1.6462733 1.7044859 1.7695468 1.8039195 1.8584435 1.9093364 1.9739863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1254.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 550.584 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.469 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.52381 1.00000 610 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6577867 -3.6573334 -3.6542508 -3.6538011 -3.6468332 -3.6467343 -2.1715933 -2.1715731 -2.1713497 -2.1713489 -2.1712098 -2.1712077 -2.1707190 -2.1707174 -2.1700234 -2.1699419 -1.8228737 -0.6295452 -0.6104837 -0.6083622 -0.4071288 -0.3983647 0.0276824 0.0325333 0.1127418 0.1180951 0.1213698 0.1222380 0.1557830 0.1597195 0.1999393 0.2023197 0.2066588 0.2249782 0.3744424 0.4189851 0.4330807 0.4522288 0.6714093 0.7904327 0.8048404 0.8640919 0.8702119 0.9100675 0.9244345 0.9467851 1.0138606 1.0866396 1.0868003 1.0917250 1.1707617 1.2020319 1.3038930 1.3511390 1.4194095 1.4501546 1.4581053 1.5009681 1.5555094 1.5764964 1.6450203 1.6669834 1.7201209 1.7884865 1.7966820 1.8304156 1.9156664 1.9715139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 607.168 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.763 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.57143 1.00000 611 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6586633 -3.6574219 -3.6541707 -3.6529440 -3.6469178 -3.6466484 -2.1715956 -2.1715487 -2.1713655 -2.1713621 -2.1712235 -2.1712047 -2.1707193 -2.1707102 -2.1700235 -2.1699368 -1.8227617 -0.6276249 -0.6109945 -0.6104409 -0.4104835 -0.3901165 0.0231433 0.0334601 0.1138689 0.1177230 0.1229579 0.1331833 0.1509951 0.1598348 0.1988814 0.2021850 0.2171435 0.2337414 0.3647036 0.3937482 0.4005345 0.4411435 0.6747012 0.7693761 0.8023430 0.8846712 0.8918858 0.8997464 0.9269362 0.9750967 1.0376972 1.0709751 1.0731578 1.0828438 1.2091472 1.2643733 1.3150626 1.3557488 1.3953306 1.4197668 1.4459852 1.4827470 1.5616098 1.6387171 1.6405419 1.7137966 1.7266635 1.7781245 1.7816132 1.8135751 1.9387469 1.9560849 1.9822288 1.9949962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1137.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 536.487 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.914 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.23810 0.61905 1.00000 612 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592944 -3.6574851 -3.6541126 -3.6523281 -3.6469778 -3.6465845 -2.1715843 -2.1715069 -2.1713695 -2.1713146 -2.1712175 -2.1711651 -2.1707187 -2.1707105 -2.1699955 -2.1699043 -1.8226825 -0.6248745 -0.6141219 -0.6105047 -0.4128637 -0.3846073 0.0167700 0.0414173 0.1110707 0.1161316 0.1228687 0.1416876 0.1503594 0.1647160 0.1967994 0.2050076 0.2237041 0.2439879 0.3496810 0.3682944 0.3786843 0.4333580 0.6867516 0.7581954 0.7997884 0.8764214 0.9014228 0.9070703 0.9377402 0.9990581 1.0063443 1.0586208 1.0794541 1.1256467 1.2343832 1.2883219 1.3046826 1.3709701 1.3812265 1.4280392 1.4526515 1.4853705 1.5619792 1.6418085 1.6467199 1.7032707 1.7272610 1.7390180 1.7956816 1.8384084 1.9104771 1.9521955 1.9778789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1198.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 544.987 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.039 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.28571 0.66667 1.00000 613 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6596275 -3.6575194 -3.6540852 -3.6520066 -3.6470105 -3.6465536 -2.1715840 -2.1715263 -2.1714255 -2.1713410 -2.1712767 -2.1711801 -2.1707336 -2.1707252 -2.1699937 -2.1699101 -1.8226418 -0.6217698 -0.6173813 -0.6105723 -0.4140986 -0.3818915 0.0135497 0.0475731 0.1077983 0.1143657 0.1232579 0.1449006 0.1506874 0.1721326 0.1967853 0.2069660 0.2229673 0.2523915 0.3404475 0.3509525 0.3671492 0.4292764 0.6978366 0.7558056 0.7990075 0.8544528 0.9120386 0.9161679 0.9476113 0.9828514 1.0104617 1.0422006 1.1016830 1.1752191 1.2142745 1.2637962 1.3211374 1.3682368 1.3845256 1.4396229 1.4866353 1.5146535 1.5954942 1.6077307 1.6340518 1.6456232 1.6670010 1.7453611 1.8318678 1.8664945 1.9154814 1.9585282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1214.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 552.957 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.47619 0.47619 614 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6599268 -3.6598891 -3.6518060 -3.6517688 -3.6467788 -3.6467706 -2.1714717 -2.1714585 -2.1714510 -2.1714368 -2.1712042 -2.1711988 -2.1707648 -2.1707507 -2.1700068 -2.1699744 -1.8217829 -0.6235331 -0.6234622 -0.6076683 -0.3771077 -0.3707417 -0.0055088 -0.0050488 0.1425358 0.1428895 0.1478426 0.1517514 0.1578005 0.1629066 0.2082217 0.2237327 0.2254368 0.2529236 0.2678168 0.2826952 0.3351823 0.3379320 0.7009786 0.7102121 0.7624318 0.7642607 0.9074368 0.9129394 0.9196474 1.0699194 1.1150643 1.1492870 1.1855717 1.1889691 1.2232317 1.4090184 1.4255001 1.4315725 1.4891327 1.5273146 1.5500667 1.5612551 1.5798715 1.5800647 1.6117004 1.6272712 1.6898950 1.8632626 1.8739710 1.8926679 1.9179912 1.9482884 1.9712495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1281.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 569.462 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.682 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 1.00000 0.47619 615 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591060 -3.6591060 -3.6523977 -3.6523977 -3.6475364 -3.6460668 -2.1717299 -2.1716321 -2.1712740 -2.1712740 -2.1711813 -2.1711813 -2.1706491 -2.1706176 -2.1700896 -2.1699698 -1.8245604 -0.6205423 -0.6067963 -0.6067963 -0.4912938 -0.3954101 0.0156588 0.0463220 0.0790631 0.0790631 0.0886700 0.1759171 0.1759171 0.2120686 0.2428214 0.2583881 0.2870487 0.3304177 0.3304177 0.4363607 0.5518085 0.5518085 0.6647874 0.6802658 0.7014902 0.7878915 0.8373401 0.9046463 0.9046463 0.9405990 1.0190457 1.0452938 1.0452938 1.1004081 1.2117536 1.2663418 1.2663418 1.3474662 1.3820194 1.3925695 1.3925695 1.4313459 1.4342784 1.5700660 1.6281893 1.6281893 1.6325735 1.6963151 1.7459140 1.7459140 1.7544957 1.9586196 1.9797762 1.9800433 1.9800433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1259.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 638.626 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.152 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.95238 0.52381 616 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590716 -3.6590673 -3.6524376 -3.6524339 -3.6475276 -3.6460744 -2.1717412 -2.1716387 -2.1712498 -2.1712466 -2.1711817 -2.1711676 -2.1706381 -2.1706084 -2.1700592 -2.1699546 -1.8245284 -0.6206091 -0.6073926 -0.6067492 -0.4888751 -0.3964591 0.0179006 0.0466346 0.0784168 0.0784669 0.0903591 0.1745864 0.1749962 0.2117710 0.2420694 0.2621044 0.2818558 0.3232293 0.3366050 0.4269920 0.5409848 0.5514859 0.6730188 0.6886856 0.7071116 0.7980780 0.8402167 0.9008979 0.9056424 0.9443122 1.0133217 1.0284121 1.0412825 1.1088387 1.2034967 1.2656862 1.2656893 1.3613166 1.3630729 1.3955892 1.4197647 1.4491865 1.4504855 1.5450997 1.6129281 1.6203464 1.6379914 1.6791286 1.7306023 1.7412207 1.7700808 1.9580624 1.9651485 1.9916499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 554.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.932 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.90476 0.57143 617 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589649 -3.6589530 -3.6525552 -3.6525429 -3.6475023 -3.6460976 -2.1717233 -2.1716261 -2.1712624 -2.1712372 -2.1711834 -2.1711612 -2.1706488 -2.1706062 -2.1700377 -2.1699522 -1.8244354 -0.6202162 -0.6090951 -0.6066134 -0.4844054 -0.3968128 0.0222514 0.0481619 0.0769146 0.0776431 0.0945181 0.1704080 0.1722289 0.2108405 0.2398344 0.2660555 0.2708392 0.3041769 0.3501697 0.4184439 0.5185552 0.5509608 0.6807731 0.7133956 0.7176142 0.8122231 0.8415596 0.9015042 0.9038293 0.9599862 0.9987783 1.0094148 1.0445587 1.1266802 1.1859373 1.2454841 1.2493993 1.3421896 1.3704928 1.4021881 1.4476708 1.4647260 1.4811060 1.5210938 1.6194999 1.6248264 1.6377171 1.6666997 1.7231589 1.7556469 1.8036482 1.9514188 1.9557857 1.9961569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1383.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 549.124 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.522 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.95238 0.57143 618 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591252 -3.6589419 -3.6525636 -3.6523843 -3.6475194 -3.6460822 -2.1717524 -2.1716435 -2.1712556 -2.1712480 -2.1711809 -2.1711749 -2.1706469 -2.1706255 -2.1700436 -2.1699623 -1.8244965 -0.6206593 -0.6075028 -0.6071743 -0.4865161 -0.3974532 0.0200924 0.0468487 0.0760042 0.0802687 0.0915297 0.1728377 0.1743571 0.2115261 0.2413364 0.2660310 0.2768143 0.3239098 0.3346161 0.4181207 0.5383336 0.5439847 0.6836874 0.6923590 0.7144413 0.8083153 0.8394693 0.8922353 0.9124464 0.9481972 1.0024078 1.0291701 1.0336943 1.1120133 1.1979394 1.2450738 1.2925656 1.3496042 1.3748498 1.3948310 1.4351244 1.4536985 1.4677406 1.5331349 1.6082203 1.6107616 1.6337901 1.6604833 1.7290290 1.7330674 1.7806619 1.9522250 1.9668773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1225.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 551.004 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.85714 0.61905 619 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587923 -3.6587660 -3.6527471 -3.6527212 -3.6474607 -3.6461359 -2.1717531 -2.1716426 -2.1712537 -2.1712358 -2.1712091 -2.1711640 -2.1706751 -2.1706089 -2.1700418 -2.1699628 -1.8242896 -0.6193921 -0.6116935 -0.6064005 -0.4782203 -0.3964228 0.0283005 0.0501604 0.0754802 0.0774961 0.1002392 0.1630082 0.1677357 0.2089261 0.2361284 0.2583711 0.2689380 0.2801230 0.3665520 0.4113368 0.4947926 0.5503273 0.6884894 0.7226353 0.7415035 0.8019732 0.8757842 0.8978358 0.9164417 0.9777357 0.9802435 0.9979485 1.0539622 1.1401335 1.1678867 1.2174043 1.2308583 1.3259764 1.3572518 1.4000777 1.4472081 1.4626160 1.5176888 1.5352036 1.6200812 1.6480381 1.6502844 1.6851505 1.7311371 1.7832833 1.8426011 1.9366695 1.9402714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1302.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 550.584 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.505 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.90476 0.61905 620 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591053 -3.6587432 -3.6527625 -3.6524080 -3.6474939 -3.6461051 -2.1717356 -2.1716412 -2.1712488 -2.1712427 -2.1711831 -2.1711610 -2.1706495 -2.1705995 -2.1700304 -2.1699538 -1.8244036 -0.6202379 -0.6090718 -0.6071391 -0.4822046 -0.3976557 0.0243232 0.0481177 0.0739543 0.0809737 0.0950882 0.1682118 0.1718045 0.2107288 0.2391543 0.2659927 0.2699964 0.3074549 0.3451302 0.4106029 0.5178755 0.5423985 0.6922285 0.7149602 0.7262988 0.8170490 0.8402482 0.8870302 0.9186780 0.9630007 0.9872955 1.0172890 1.0401022 1.1245147 1.1832643 1.2203434 1.2917344 1.3328223 1.3729281 1.4001363 1.4469273 1.4668880 1.4860802 1.5320690 1.6065604 1.6222479 1.6343571 1.6484811 1.7294660 1.7540178 1.8051267 1.9474542 1.9669732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1219.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 650.537 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.567 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.80952 0.66667 621 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585545 -3.6585103 -3.6530094 -3.6529654 -3.6474039 -3.6461891 -2.1717503 -2.1716142 -2.1712795 -2.1712453 -2.1712328 -2.1711695 -2.1706375 -2.1706091 -2.1700327 -2.1699452 -1.8241040 -0.6182367 -0.6148859 -0.6061291 -0.4706597 -0.3954067 0.0353742 0.0513015 0.0758021 0.0783318 0.1071392 0.1517716 0.1617094 0.2057950 0.2310249 0.2458404 0.2553139 0.2714930 0.3840825 0.4064777 0.4740249 0.5495094 0.6955328 0.7188006 0.7476814 0.8121211 0.8884324 0.9214531 0.9439440 0.9598125 0.9861945 1.0022004 1.0690394 1.1346015 1.1635118 1.1889127 1.2189886 1.3086828 1.3253952 1.3786231 1.4305007 1.4600283 1.5570328 1.5697246 1.6224476 1.6668243 1.6905799 1.7249239 1.7549044 1.8249920 1.8698455 1.9238650 1.9261265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1172.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 546.295 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.085 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.85714 0.66667 622 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590128 -3.6584792 -3.6530293 -3.6525076 -3.6474529 -3.6461430 -2.1717512 -2.1716325 -2.1712589 -2.1712291 -2.1712102 -2.1711647 -2.1706636 -2.1706019 -2.1700372 -2.1699465 -1.8242580 -0.6193791 -0.6116354 -0.6069209 -0.4762521 -0.3970390 0.0301896 0.0496028 0.0730910 0.0812083 0.1005486 0.1603508 0.1675130 0.2089588 0.2355361 0.2535960 0.2726575 0.2838581 0.3606647 0.4050455 0.4940896 0.5420411 0.6984414 0.7320626 0.7439088 0.7988068 0.8735800 0.8915808 0.9284697 0.9686451 0.9844198 1.0046097 1.0531162 1.1338821 1.1666392 1.2002473 1.2699364 1.3134068 1.3594916 1.3962708 1.4372836 1.4719778 1.5130779 1.5527593 1.6054897 1.6316516 1.6574410 1.6783445 1.7366325 1.7922785 1.8307065 1.9468275 1.9553838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1182.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 544.444 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.312 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.90476 0.66667 623 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591777 -3.6584615 -3.6530438 -3.6523431 -3.6474698 -3.6461269 -2.1717460 -2.1716564 -2.1712485 -2.1712441 -2.1711959 -2.1711583 -2.1706683 -2.1706205 -2.1700249 -2.1699654 -1.8243111 -0.6197953 -0.6093997 -0.6082736 -0.4781475 -0.3976299 0.0283394 0.0486547 0.0718812 0.0840267 0.0973011 0.1627068 0.1696718 0.2102487 0.2371175 0.2559771 0.2735982 0.3056514 0.3399026 0.4045427 0.5085725 0.5299899 0.7176038 0.7194030 0.7416401 0.8117350 0.8462684 0.8811090 0.9314229 0.9727529 0.9741162 1.0296712 1.0305579 1.1261605 1.1717465 1.2011364 1.3033173 1.3237119 1.3803681 1.3964379 1.4318238 1.4785411 1.4962412 1.5509885 1.6042997 1.6054185 1.6298558 1.6613190 1.7454265 1.7718383 1.8141114 1.9545930 1.9719609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1232.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 541.159 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.76190 0.71429 624 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582548 -3.6581912 -3.6533366 -3.6532723 -3.6473319 -3.6462547 -2.1717329 -2.1715868 -2.1712797 -2.1712399 -2.1712017 -2.1711661 -2.1706685 -2.1706311 -2.1700357 -2.1699150 -1.8238948 -0.6185879 -0.6166474 -0.6058238 -0.4620415 -0.3940773 0.0418999 0.0510209 0.0793794 0.0802416 0.1150331 0.1367183 0.1544580 0.2016825 0.2246662 0.2336237 0.2370219 0.2692128 0.4020207 0.4046112 0.4576910 0.5482224 0.6865997 0.7148997 0.7491157 0.8397276 0.8776856 0.9392197 0.9546964 0.9867890 0.9893050 1.0191249 1.0867420 1.1166956 1.1646854 1.1691096 1.2202344 1.2814653 1.2879964 1.3505302 1.4222826 1.4485834 1.5987074 1.6122522 1.6353986 1.6732838 1.7463788 1.7740230 1.7823821 1.8457161 1.8901460 1.9223075 1.9335548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1360.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 539.791 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.142 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.80952 0.71429 625 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588475 -3.6581554 -3.6533607 -3.6526799 -3.6473968 -3.6461951 -2.1717623 -2.1716232 -2.1712632 -2.1712345 -2.1712243 -2.1711628 -2.1706819 -2.1706314 -2.1700335 -2.1699622 -1.8240726 -0.6181832 -0.6148077 -0.6066364 -0.4689637 -0.3957534 0.0369682 0.0501196 0.0745568 0.0818908 0.1073718 0.1487990 0.1617470 0.2058694 0.2305417 0.2409185 0.2597340 0.2744676 0.3775058 0.4021242 0.4728871 0.5413583 0.7014343 0.7258166 0.7563190 0.8051866 0.8829166 0.9261012 0.9475532 0.9539579 0.9965466 1.0027522 1.0704925 1.1252821 1.1608665 1.1893128 1.2437160 1.2891751 1.3372627 1.3723305 1.4272289 1.4626999 1.5481828 1.5870014 1.6149360 1.6569775 1.6831899 1.7280752 1.7537087 1.8440695 1.8460831 1.9275929 1.9636133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1336.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 609.524 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.128 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.85714 0.71429 626 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591750 -3.6581221 -3.6533888 -3.6523549 -3.6474301 -3.6461644 -2.1717577 -2.1716266 -2.1712610 -2.1712476 -2.1712301 -2.1711739 -2.1706723 -2.1706369 -2.1700355 -2.1699614 -1.8241662 -0.6189274 -0.6115576 -0.6083640 -0.4725037 -0.3967404 0.0338615 0.0488765 0.0719871 0.0859645 0.1017990 0.1539207 0.1659204 0.2088196 0.2337444 0.2448718 0.2756582 0.2876627 0.3482431 0.4006470 0.4877847 0.5259400 0.7213017 0.7465849 0.7523223 0.7949411 0.8628972 0.8996458 0.9417277 0.9562427 0.9890648 1.0189018 1.0467814 1.1176601 1.1647662 1.1920827 1.2680200 1.3291442 1.3730300 1.3957881 1.4247592 1.4864909 1.5064968 1.5656691 1.5888086 1.6105284 1.6654486 1.6876075 1.7536356 1.8023563 1.8372035 1.9668222 1.9738323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1380.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 552.290 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.71429 0.76190 627 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579017 -3.6578174 -3.6537185 -3.6536342 -3.6472491 -3.6463327 -2.1716870 -2.1716042 -2.1712909 -2.1712599 -2.1712009 -2.1711630 -2.1706855 -2.1706615 -2.1700253 -2.1699367 -1.8236806 -0.6220441 -0.6152171 -0.6055112 -0.4526629 -0.3929396 0.0436157 0.0525191 0.0832436 0.0858279 0.1203905 0.1237847 0.1463246 0.1975043 0.2173025 0.2217257 0.2241095 0.2633368 0.4055376 0.4198525 0.4456599 0.5459454 0.6629102 0.7246973 0.7520148 0.8668813 0.8677366 0.9204352 0.9667475 0.9992299 1.0165216 1.0554588 1.0972463 1.0987427 1.1531295 1.1790370 1.2331261 1.2419272 1.2642557 1.3260537 1.4189271 1.4367744 1.6365680 1.6428205 1.6597167 1.6921019 1.7929185 1.8099677 1.8106831 1.8291852 1.8985591 1.9398892 1.9444822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1342.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 539.281 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.76190 0.76190 628 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586147 -3.6577788 -3.6537454 -3.6529210 -3.6473260 -3.6462608 -2.1717335 -2.1715962 -2.1712839 -2.1712541 -2.1712150 -2.1711671 -2.1706644 -2.1706486 -2.1700227 -2.1699267 -1.8238637 -0.6184467 -0.6166089 -0.6063147 -0.4606182 -0.3941505 0.0425517 0.0501516 0.0789122 0.0836336 0.1152563 0.1337838 0.1547700 0.2015169 0.2243178 0.2286417 0.2418523 0.2713974 0.3944842 0.4024250 0.4560728 0.5399805 0.6846262 0.7258651 0.7615450 0.8264005 0.8827003 0.9305685 0.9595896 0.9893086 0.9986066 1.0184671 1.0856496 1.1112073 1.1589485 1.1872615 1.2258777 1.2602984 1.3095497 1.3447346 1.4188841 1.4493911 1.5868048 1.6221397 1.6396682 1.6786969 1.7201391 1.7665846 1.7843157 1.8548087 1.8982735 1.9105820 1.9790178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1313.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 689.964 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.80952 0.76190 629 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590956 -3.6577292 -3.6537881 -3.6524423 -3.6473750 -3.6462147 -2.1717622 -2.1716142 -2.1712652 -2.1712485 -2.1712236 -2.1711677 -2.1706755 -2.1706430 -2.1700282 -2.1699451 -1.8239816 -0.6177327 -0.6146217 -0.6080838 -0.4655336 -0.3951759 0.0396154 0.0486767 0.0749879 0.0874052 0.1082661 0.1417157 0.1608874 0.2058189 0.2290787 0.2339504 0.2643362 0.2767652 0.3621518 0.3992181 0.4666023 0.5237966 0.7113591 0.7477316 0.7749439 0.7957646 0.8782529 0.9333133 0.9386329 0.9576882 1.0022745 1.0128093 1.0671527 1.0985301 1.1604416 1.1922636 1.2358299 1.3171146 1.3583438 1.3746165 1.4267105 1.4723422 1.5349133 1.5882693 1.5990891 1.6316283 1.7007242 1.7230905 1.7596056 1.8248046 1.8873313 1.9434419 1.9996382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1366.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 555.337 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.85714 0.76190 630 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592605 -3.6577122 -3.6538031 -3.6522781 -3.6473915 -3.6461987 -2.1717781 -2.1715892 -2.1712526 -2.1712471 -2.1712275 -2.1711609 -2.1706741 -2.1706603 -2.1700254 -2.1699398 -1.8240222 -0.6180781 -0.6120379 -0.6099944 -0.4671947 -0.3955735 0.0383945 0.0480306 0.0736434 0.0901360 0.1048572 0.1442253 0.1628647 0.2076480 0.2307624 0.2362236 0.2760761 0.2822301 0.3424068 0.3981541 0.4726984 0.5143021 0.7414669 0.7425014 0.7687224 0.8027959 0.8631035 0.9215132 0.9384917 0.9517903 0.9957427 1.0335710 1.0432533 1.0929029 1.1625403 1.1930035 1.2403444 1.3556784 1.3796769 1.4041138 1.4162989 1.4966324 1.5065538 1.5603522 1.5631515 1.6247318 1.6773302 1.7111258 1.7766546 1.7904169 1.8837962 1.9755593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.66667 0.80952 631 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575024 -3.6573979 -3.6541454 -3.6540432 -3.6471565 -3.6464217 -2.1716577 -2.1716109 -2.1713123 -2.1712787 -2.1712095 -2.1711773 -2.1706964 -2.1706868 -2.1700189 -2.1699355 -1.8234804 -0.6252732 -0.6137916 -0.6052188 -0.4428223 -0.3926477 0.0414143 0.0532623 0.0873113 0.0938450 0.1082584 0.1332650 0.1376852 0.1941752 0.2093530 0.2100688 0.2150127 0.2546430 0.4072316 0.4371752 0.4374493 0.5419602 0.6441664 0.7375513 0.7542350 0.8604183 0.8896691 0.9052379 0.9643400 1.0044996 1.0297835 1.0846590 1.0893031 1.0968983 1.1593304 1.1795949 1.2188539 1.2438802 1.2749435 1.3135956 1.4199209 1.4282131 1.6277161 1.6887481 1.6968216 1.7185884 1.7821354 1.8134183 1.8243354 1.8563238 1.8741191 1.8947050 1.9575929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1331.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 541.159 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.71429 0.80952 632 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583178 -3.6573576 -3.6541760 -3.6532262 -3.6472442 -3.6463377 -2.1716822 -2.1715846 -2.1712924 -2.1712743 -2.1712103 -2.1711680 -2.1706672 -2.1706631 -2.1700114 -2.1699286 -1.8236498 -0.6219023 -0.6151459 -0.6059857 -0.4514783 -0.3927739 0.0425453 0.0531083 0.0846706 0.0874545 0.1178922 0.1240041 0.1468786 0.1966293 0.2171109 0.2178447 0.2284701 0.2647714 0.4032890 0.4129378 0.4439107 0.5374008 0.6601693 0.7358891 0.7653093 0.8402844 0.8880502 0.9119384 0.9745348 1.0037432 1.0197303 1.0491508 1.0783801 1.1133809 1.1605189 1.1906916 1.2128646 1.2467582 1.2831786 1.3225863 1.4133930 1.4380953 1.6225935 1.6459295 1.6755696 1.6974098 1.7643626 1.7780888 1.8209329 1.8530922 1.9119821 1.9182436 1.9761005 1.9870626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1478.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 552.957 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.76190 0.80952 633 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589422 -3.6572937 -3.6542323 -3.6526057 -3.6473074 -3.6462775 -2.1717488 -2.1715926 -2.1712799 -2.1712601 -2.1712177 -2.1711677 -2.1706855 -2.1706667 -2.1700294 -2.1699378 -1.8237735 -0.6181358 -0.6162288 -0.6077300 -0.4574776 -0.3933228 0.0412788 0.0516093 0.0805770 0.0891767 0.1160659 0.1267311 0.1547985 0.2008853 0.2232501 0.2236881 0.2461755 0.2728723 0.3772446 0.4002645 0.4493333 0.5210878 0.6861263 0.7554915 0.7891186 0.8048196 0.8938219 0.9152755 0.9645595 0.9895706 1.0103177 1.0161819 1.0697818 1.1017188 1.1431609 1.2000639 1.2199371 1.2973601 1.3389688 1.3491479 1.4228556 1.4553962 1.5672016 1.6167347 1.6312670 1.6659322 1.7200213 1.7460430 1.7791687 1.8560840 1.9143999 1.9477277 1.9780660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 555.337 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.80952 0.80952 634 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592702 -3.6572602 -3.6542617 -3.6522806 -3.6473407 -3.6462460 -2.1717642 -2.1715753 -2.1712672 -2.1712574 -2.1712217 -2.1711682 -2.1706761 -2.1706704 -2.1700249 -2.1699415 -1.8238387 -0.6169288 -0.6144405 -0.6102183 -0.4605403 -0.3937628 0.0399102 0.0505072 0.0779219 0.0931949 0.1103541 0.1314731 0.1587333 0.2044796 0.2266310 0.2284900 0.2630640 0.2776493 0.3478890 0.3973775 0.4533445 0.5075521 0.7163525 0.7580603 0.7897426 0.8170815 0.8796187 0.9185612 0.9502459 0.9606098 1.0050400 1.0284275 1.0639909 1.0716282 1.1407739 1.1983851 1.2324223 1.3584369 1.3726753 1.3938772 1.4276527 1.4841018 1.5270913 1.5605285 1.5758151 1.6345752 1.7030659 1.7292602 1.7744977 1.8188646 1.9332363 1.9616531 1.9906127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1360.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 657.137 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.61905 0.85714 635 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570619 -3.6569412 -3.6546091 -3.6544900 -3.6470557 -3.6465196 -2.1716277 -2.1716051 -2.1713316 -2.1713129 -2.1712254 -2.1711908 -2.1707286 -2.1706986 -2.1700290 -2.1699626 -1.8233122 -0.6279620 -0.6125683 -0.6049723 -0.4328463 -0.3939031 0.0395477 0.0479826 0.0923980 0.1018954 0.1048141 0.1289113 0.1433361 0.1917604 0.1985861 0.2014238 0.2087749 0.2446639 0.4058843 0.4337809 0.4536762 0.5354984 0.6356271 0.7519657 0.7557216 0.8573696 0.8948361 0.9050977 0.9564481 0.9937061 1.0351438 1.0736213 1.0824565 1.1210649 1.1466964 1.1555604 1.2452091 1.2659339 1.2928095 1.3470528 1.4235538 1.4263298 1.6162996 1.6909494 1.7265164 1.7270227 1.7681875 1.7782913 1.8127158 1.8443656 1.8596875 1.8981712 1.9803018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1331.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 547.840 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.66667 0.85714 636 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579634 -3.6569011 -3.6546410 -3.6535873 -3.6471521 -3.6464254 -2.1716622 -2.1715795 -2.1713131 -2.1712848 -2.1712137 -2.1711705 -2.1706905 -2.1706770 -2.1700138 -2.1699459 -1.8234500 -0.6251223 -0.6137100 -0.6056785 -0.4418193 -0.3923023 0.0401310 0.0537232 0.0892883 0.0948368 0.1065768 0.1334238 0.1384449 0.1918973 0.2089853 0.2093748 0.2178843 0.2554993 0.4051725 0.4294756 0.4363363 0.5329469 0.6422276 0.7485923 0.7674265 0.8450051 0.8959642 0.9005898 0.9751258 1.0048926 1.0287289 1.0666705 1.0891486 1.0989180 1.1731658 1.1900103 1.2103639 1.2485865 1.2892439 1.3111815 1.4118613 1.4317702 1.6257733 1.6835499 1.7067915 1.7231191 1.7586851 1.8113009 1.8267410 1.8455552 1.8841662 1.9026531 1.9551590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.71429 0.85714 637 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587180 -3.6568252 -3.6547109 -3.6528381 -3.6472283 -3.6463524 -2.1716971 -2.1715742 -2.1712975 -2.1712929 -2.1712210 -2.1711680 -2.1706731 -2.1706709 -2.1700238 -2.1699275 -1.8235605 -0.6215529 -0.6147789 -0.6073596 -0.4485744 -0.3917423 0.0389717 0.0563729 0.0878374 0.0918527 0.1117510 0.1247791 0.1478319 0.1943377 0.2147780 0.2165285 0.2327097 0.2656703 0.3911629 0.4039618 0.4369298 0.5170131 0.6621062 0.7666515 0.7960878 0.8135304 0.8951415 0.9070992 0.9804379 1.0076358 1.0250929 1.0325132 1.0569878 1.1021262 1.1494657 1.2101815 1.2189211 1.2809541 1.3146122 1.3331935 1.4152258 1.4445499 1.5973119 1.6464803 1.6667106 1.7019272 1.7359290 1.7514002 1.8096214 1.8755069 1.9011996 1.9526740 1.9713691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1416.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 687.007 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.14286 0.76190 0.85714 638 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592017 -3.6567767 -3.6547551 -3.6523598 -3.6472764 -3.6463060 -2.1717222 -2.1715697 -2.1712848 -2.1712781 -2.1712205 -2.1711706 -2.1706794 -2.1706618 -2.1700158 -2.1699320 -1.8236320 -0.6177208 -0.6155330 -0.6098952 -0.4527516 -0.3917121 0.0373634 0.0569517 0.0841883 0.0957089 0.1166313 0.1178365 0.1538346 0.1988202 0.2212160 0.2214545 0.2462763 0.2733500 0.3586125 0.3978844 0.4360549 0.5016777 0.6896300 0.7748973 0.8001805 0.8279656 0.8952214 0.9076458 0.9641206 0.9836984 1.0204244 1.0237173 1.0479807 1.0980298 1.1093707 1.2071942 1.2390844 1.3451519 1.3622661 1.3734058 1.4313007 1.4648627 1.5512617 1.5910234 1.6102694 1.6504641 1.7230328 1.7273399 1.7879598 1.8551513 1.9286885 1.9663464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.502 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.80952 0.85714 639 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593673 -3.6567599 -3.6547702 -3.6521967 -3.6472938 -3.6462897 -2.1717342 -2.1715170 -2.1712826 -2.1712808 -2.1712199 -2.1711736 -2.1706760 -2.1706623 -2.1700136 -2.1699242 -1.8236567 -0.6158744 -0.6149046 -0.6121792 -0.4541631 -0.3917603 0.0366667 0.0569629 0.0828514 0.0982868 0.1145421 0.1185468 0.1556431 0.2008803 0.2232065 0.2248550 0.2533369 0.2763428 0.3426503 0.3960932 0.4352670 0.4956902 0.7095842 0.7526976 0.8217184 0.8429692 0.8917803 0.8997816 0.9586019 0.9646035 1.0189270 1.0317428 1.0461953 1.0815545 1.1028006 1.2058479 1.2475895 1.3760090 1.3777431 1.4246252 1.4291729 1.4863648 1.5281423 1.5462703 1.5723884 1.6316354 1.7070548 1.7237926 1.7877586 1.8481356 1.9211570 1.9994157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1416.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 573.955 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.062 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.57143 0.90476 640 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6565913 -3.6564582 -3.6550971 -3.6549659 -3.6469495 -3.6466226 -2.1716307 -2.1716072 -2.1713645 -2.1713084 -2.1712097 -2.1711832 -2.1707404 -2.1707129 -2.1700059 -2.1699616 -1.8231909 -0.6299028 -0.6116599 -0.6047950 -0.4231047 -0.3973018 0.0382423 0.0410608 0.0984373 0.1054707 0.1100482 0.1203107 0.1538776 0.1872116 0.1896488 0.1945363 0.2060801 0.2348148 0.3993853 0.4351196 0.4691103 0.5259891 0.6385870 0.7559906 0.7684004 0.8598989 0.8897465 0.9104444 0.9456789 0.9708586 1.0250043 1.0582918 1.0975739 1.1234966 1.1309247 1.1354419 1.2724746 1.2774341 1.3575780 1.4020026 1.4223614 1.4429100 1.5990360 1.6311588 1.7119203 1.7227826 1.7263904 1.7538208 1.8002338 1.8774736 1.8782179 1.8918842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1313.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 599.179 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.61905 0.90476 641 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6575603 -3.6564193 -3.6551319 -3.6539972 -3.6470528 -3.6465221 -2.1716437 -2.1715931 -2.1713285 -2.1713130 -2.1712186 -2.1711942 -2.1707248 -2.1707130 -2.1700245 -2.1699589 -1.8232820 -0.6278040 -0.6124856 -0.6054208 -0.4319620 -0.3934429 0.0384362 0.0477634 0.0943094 0.1026410 0.1042772 0.1298259 0.1432959 0.1867692 0.2017221 0.2022181 0.2096320 0.2451039 0.4032534 0.4328582 0.4461544 0.5259529 0.6350542 0.7628324 0.7682239 0.8477530 0.8850406 0.9113369 0.9671781 0.9928653 1.0251724 1.0671682 1.0829624 1.1150646 1.1509406 1.1753241 1.2459645 1.2711444 1.3020031 1.3471275 1.4156458 1.4311411 1.6163928 1.6905116 1.7109851 1.7412941 1.7571509 1.7831721 1.8168677 1.8321790 1.8583546 1.9124712 1.9699032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1410.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 550.584 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.541 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.66667 0.90476 642 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6584278 -3.6563339 -3.6552127 -3.6531358 -3.6471392 -3.6464372 -2.1716698 -2.1715794 -2.1713226 -2.1712998 -2.1712239 -2.1711787 -2.1706996 -2.1706911 -2.1700150 -2.1699469 -1.8233614 -0.6247255 -0.6133840 -0.6070116 -0.4390940 -0.3911142 0.0363130 0.0560645 0.0945359 0.0970351 0.1026270 0.1340200 0.1402020 0.1870651 0.2081044 0.2093545 0.2223971 0.2559497 0.3977852 0.4138450 0.4293712 0.5109865 0.6461737 0.7779000 0.7985414 0.8222705 0.8797567 0.9153760 0.9827529 1.0055403 1.0249678 1.0499844 1.0699215 1.0765480 1.1907098 1.2131468 1.2224125 1.2740035 1.3140947 1.3245514 1.4098015 1.4411615 1.6070980 1.6797876 1.7042181 1.7217634 1.7343762 1.7805457 1.8006741 1.8736028 1.8862331 1.9244006 1.9709534 1.9943867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1366.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 562.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.71429 0.90476 643 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590549 -3.6562715 -3.6552716 -3.6525170 -3.6472014 -3.6463764 -2.1717154 -2.1715514 -2.1713079 -2.1712967 -2.1712220 -2.1711709 -2.1707011 -2.1706889 -2.1700279 -2.1699308 -1.8234203 -0.6210364 -0.6141514 -0.6094846 -0.4440596 -0.3899793 0.0339898 0.0621273 0.0917898 0.0984837 0.1030320 0.1264151 0.1482982 0.1909355 0.2138419 0.2154740 0.2340533 0.2659077 0.3705441 0.3992098 0.4233353 0.4948486 0.6683794 0.7887806 0.8083448 0.8334734 0.8789988 0.9217934 0.9763831 0.9987368 1.0172405 1.0394998 1.0464699 1.0677294 1.1474005 1.2228997 1.2441308 1.3270635 1.3492999 1.3582300 1.4238212 1.4535240 1.5724896 1.6381773 1.6462175 1.6785457 1.7113238 1.7395431 1.8129664 1.8564966 1.9346926 1.9690446 1.9961281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1416.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 588.863 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.017 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.76190 0.90476 644 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593846 -3.6562389 -3.6553020 -3.6521930 -3.6472342 -3.6463449 -2.1717059 -2.1715289 -2.1713104 -2.1712945 -2.1712260 -2.1711768 -2.1706907 -2.1706785 -2.1700206 -2.1699239 -1.8234517 -0.6173488 -0.6145916 -0.6124881 -0.4466004 -0.3895714 0.0325134 0.0649285 0.0892240 0.1022655 0.1040534 0.1212105 0.1520002 0.1950387 0.2188777 0.2211262 0.2399132 0.2723034 0.3459311 0.3947915 0.4176826 0.4857372 0.6926419 0.7600783 0.8386042 0.8583027 0.8847952 0.9179862 0.9578361 0.9731579 1.0134959 1.0434630 1.0460624 1.0636175 1.1113367 1.2165936 1.2624905 1.3734431 1.3798393 1.4173164 1.4402108 1.4758153 1.5481355 1.5601936 1.5971676 1.6329513 1.7054944 1.7171558 1.8009262 1.8752935 1.9192251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1313.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 562.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.52381 0.95238 645 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6561001 -3.6559626 -3.6555966 -3.6554600 -3.6468390 -3.6467308 -2.1716449 -2.1716247 -2.1713124 -2.1712987 -2.1712047 -2.1711907 -2.1707486 -2.1707269 -2.1700169 -2.1699628 -1.8231275 -0.6309493 -0.6111360 -0.6047040 -0.4140013 -0.4031660 0.0322307 0.0433012 0.1053264 0.1064479 0.1121358 0.1147294 0.1647454 0.1759419 0.1883673 0.1900894 0.2074501 0.2260806 0.3902838 0.4394814 0.4833467 0.5133019 0.6516070 0.7566055 0.7847945 0.8685571 0.8901386 0.9075042 0.9309234 0.9422726 1.0080238 1.0452728 1.0993920 1.1032278 1.1233656 1.1522116 1.2863468 1.3106261 1.4240175 1.4280965 1.4431861 1.4873416 1.5396379 1.6028373 1.6562708 1.6742411 1.7036690 1.7349496 1.8350856 1.8694880 1.8941108 1.9320028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1336.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 571.899 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.039 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.57143 0.95238 646 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6571161 -3.6559215 -3.6556368 -3.6544465 -3.6469475 -3.6466246 -2.1716327 -2.1716237 -2.1713699 -2.1713205 -2.1712262 -2.1712003 -2.1707500 -2.1707364 -2.1700251 -2.1699663 -1.8231609 -0.6297404 -0.6115804 -0.6052349 -0.4222858 -0.3967771 0.0381903 0.0394754 0.1002293 0.1056193 0.1107859 0.1213614 0.1533377 0.1801835 0.1953067 0.1965917 0.2057193 0.2349364 0.3968471 0.4341174 0.4614698 0.5160477 0.6394402 0.7682824 0.7782494 0.8528698 0.8788934 0.9147118 0.9536082 0.9713475 1.0093603 1.0615442 1.0956342 1.1229151 1.1369415 1.1475189 1.2671651 1.2954791 1.3604885 1.3969795 1.4291036 1.4403519 1.6052472 1.6226402 1.6942995 1.7305567 1.7346759 1.7578256 1.8031241 1.8400724 1.8877872 1.9178157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1366.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 607.168 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.61905 0.95238 647 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6580780 -3.6558290 -3.6557271 -3.6534913 -3.6470427 -3.6465304 -2.1716383 -2.1715705 -2.1713346 -2.1713299 -2.1712265 -2.1711939 -2.1707242 -2.1707189 -2.1700251 -2.1699451 -1.8231941 -0.6273685 -0.6122015 -0.6067187 -0.4293697 -0.3921255 0.0346991 0.0482037 0.0994595 0.1023944 0.1054844 0.1322106 0.1433292 0.1796635 0.2025091 0.2042397 0.2135043 0.2451637 0.3963795 0.4261120 0.4285805 0.5026306 0.6409854 0.7879383 0.7981979 0.8323871 0.8690446 0.9187103 0.9711247 0.9992420 1.0090018 1.0546262 1.0687687 1.0963888 1.1792971 1.2086434 1.2565957 1.2868308 1.3253577 1.3540677 1.4127148 1.4427819 1.6012919 1.6947457 1.6997485 1.7339289 1.7482426 1.7734292 1.7892386 1.8205591 1.8942100 1.9391424 1.9615929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1416.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 566.781 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.142 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.66667 0.95238 648 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588348 -3.6557997 -3.6557554 -3.6527439 -3.6471179 -3.6464561 -2.1716633 -2.1715440 -2.1713517 -2.1713220 -2.1712387 -2.1711729 -2.1707074 -2.1707039 -2.1700277 -2.1699376 -1.8232225 -0.6241198 -0.6128450 -0.6090823 -0.4347485 -0.3892165 0.0310422 0.0592522 0.0977933 0.1003246 0.1020138 0.1353980 0.1421298 0.1819159 0.2075299 0.2092060 0.2255881 0.2559596 0.3804817 0.4019802 0.4156345 0.4863781 0.6557317 0.7924892 0.8246971 0.8316812 0.8688860 0.9245030 0.9774476 0.9906066 1.0258084 1.0434294 1.0552600 1.0579680 1.1959733 1.2376383 1.2477199 1.3115514 1.3457227 1.3534394 1.4145331 1.4528546 1.5810796 1.6803606 1.6826313 1.6975923 1.7198976 1.7516281 1.7943899 1.8556868 1.9303723 1.9439043 1.9914508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1360.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 573.955 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.082 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.19048 0.71429 0.95238 649 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6593206 -3.6558460 -3.6557078 -3.6522677 -3.6471655 -3.6464095 -2.1716622 -2.1715214 -2.1713484 -2.1713093 -2.1712462 -2.1711712 -2.1707028 -2.1706871 -2.1700060 -2.1699258 -1.8232417 -0.6204200 -0.6133287 -0.6121284 -0.4380936 -0.3877243 0.0284691 0.0694945 0.0927389 0.0966185 0.1058698 0.1295145 0.1480081 0.1871647 0.2138975 0.2141822 0.2308799 0.2651791 0.3533092 0.3932530 0.4040924 0.4755881 0.6778185 0.7697624 0.8419390 0.8550826 0.8871126 0.9305304 0.9677220 0.9787783 1.0044264 1.0233987 1.0527307 1.0727165 1.1524747 1.2339885 1.2689562 1.3616272 1.3793141 1.4022847 1.4367938 1.4643216 1.5594268 1.6112075 1.6375185 1.6465158 1.6850194 1.7283213 1.8217638 1.8521925 1.9690833 1.9962490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1313.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 632.467 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.802 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.23810 0.76190 0.95238 650 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6594878 -3.6558621 -3.6556919 -3.6521047 -3.6471817 -3.6463934 -2.1716589 -2.1715171 -2.1713521 -2.1712961 -2.1712517 -2.1711789 -2.1707002 -2.1706953 -2.1700077 -2.1699099 -1.8232485 -0.6176799 -0.6146289 -0.6135075 -0.4392271 -0.3872797 0.0275438 0.0745896 0.0896299 0.0952887 0.1079437 0.1269841 0.1496534 0.1899171 0.2155894 0.2217751 0.2283173 0.2690446 0.3416655 0.3906120 0.3986927 0.4720668 0.6916303 0.7549937 0.8452464 0.8715975 0.9017269 0.9383552 0.9483480 0.9663189 0.9985202 1.0179627 1.0589153 1.0785621 1.1306066 1.2266111 1.2823625 1.3802201 1.3938881 1.4360732 1.4513314 1.4991069 1.5407179 1.5628263 1.6000040 1.6188761 1.6811755 1.7192751 1.8062891 1.8840338 1.9430567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1319.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 544.444 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.47619 1.00000 651 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6560990 -3.6559624 -3.6555972 -3.6554612 -3.6468401 -3.6467308 -2.1716423 -2.1716327 -2.1713041 -2.1712975 -2.1712298 -2.1712032 -2.1707487 -2.1707258 -2.1700259 -2.1699597 -1.8231277 -0.6310234 -0.6110236 -0.6047045 -0.4114407 -0.4059341 0.0288847 0.0496958 0.1035109 0.1045815 0.1129417 0.1155111 0.1648262 0.1758429 0.1892918 0.1897673 0.2119852 0.2191610 0.3818199 0.4454622 0.4963160 0.4978086 0.6714780 0.7573937 0.7987672 0.8822513 0.8967207 0.9001174 0.9133194 0.9145977 0.9940727 1.0345374 1.0684560 1.0789005 1.1492367 1.1776288 1.3029129 1.3523719 1.4018870 1.4282227 1.5054520 1.5199346 1.5362007 1.5604191 1.6318300 1.6332205 1.6940776 1.7240197 1.8244152 1.8904602 1.9101490 1.9481831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1225.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 544.444 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.250 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.52381 1.00000 652 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6566402 -3.6561434 -3.6554197 -3.6549222 -3.6468393 -3.6467316 -2.1716296 -2.1716188 -2.1713317 -2.1713127 -2.1712140 -2.1712135 -2.1707395 -2.1707372 -2.1700348 -2.1699689 -1.8230976 -0.6307835 -0.6110605 -0.6051379 -0.4132182 -0.4025987 0.0317303 0.0419486 0.1069650 0.1069920 0.1133122 0.1155661 0.1631779 0.1722273 0.1918002 0.1921741 0.2070161 0.2259610 0.3884447 0.4379727 0.4757118 0.5032868 0.6535242 0.7683446 0.7941613 0.8597611 0.8776689 0.9098056 0.9358530 0.9477761 0.9923282 1.0556429 1.1034269 1.1135389 1.1231871 1.1512622 1.2847819 1.3218041 1.4166978 1.4351855 1.4449452 1.4893208 1.5455381 1.5926813 1.6564747 1.6693315 1.7064861 1.7488593 1.8304721 1.8514669 1.9011086 1.9421727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1225.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 557.724 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.57143 1.00000 653 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6576746 -3.6562427 -3.6553222 -3.6538983 -3.6469415 -3.6466295 -2.1716122 -2.1715980 -2.1713401 -2.1713401 -2.1712096 -2.1712018 -2.1707352 -2.1707248 -2.1700328 -2.1699530 -1.8230735 -0.6292766 -0.6113319 -0.6065073 -0.4198086 -0.3953254 0.0350469 0.0381347 0.1051127 0.1064601 0.1129747 0.1242163 0.1520628 0.1724759 0.1973270 0.2032158 0.2056997 0.2346488 0.3907238 0.4276008 0.4428264 0.4919315 0.6465694 0.7961345 0.7974472 0.8429367 0.8636798 0.9146496 0.9546087 0.9762469 0.9960832 1.0618676 1.0844019 1.1086457 1.1589460 1.1842257 1.2740632 1.3218508 1.3676188 1.3955115 1.4382001 1.4473988 1.5915163 1.6292951 1.6757929 1.7299731 1.7315515 1.7776651 1.7938378 1.8025997 1.9105400 1.9493719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1259.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 546.295 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.61905 1.00000 654 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585465 -3.6563270 -3.6552392 -3.6530380 -3.6470272 -3.6465441 -2.1716354 -2.1715252 -2.1713788 -2.1713298 -2.1712301 -2.1712031 -2.1707265 -2.1707085 -2.1700361 -2.1699324 -1.8230562 -0.6266938 -0.6117440 -0.6087391 -0.4251809 -0.3900705 0.0292975 0.0482235 0.1023774 0.1063214 0.1089475 0.1353930 0.1439100 0.1731500 0.2035216 0.2035500 0.2184100 0.2448612 0.3835386 0.4093086 0.4129057 0.4761729 0.6528912 0.7918859 0.8214999 0.8461271 0.8667538 0.9180194 0.9678835 0.9702480 1.0281431 1.0494540 1.0594302 1.0775470 1.2043746 1.2449779 1.2708295 1.3135075 1.3535486 1.3718941 1.4154791 1.4573258 1.5787683 1.6746652 1.6980591 1.7276773 1.7445954 1.7557258 1.7621033 1.8212762 1.9301246 1.9423403 1.9844341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1219.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 689.964 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.19048 0.66667 1.00000 655 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591762 -3.6563887 -3.6551794 -3.6524212 -3.6470893 -3.6464822 -2.1716330 -2.1715294 -2.1713826 -2.1713252 -2.1712521 -2.1711733 -2.1707175 -2.1707148 -2.1700104 -2.1699421 -1.8230455 -0.6233627 -0.6121478 -0.6116849 -0.4289572 -0.3868238 0.0251257 0.0605412 0.0955902 0.1043809 0.1099862 0.1381957 0.1436598 0.1776523 0.2063668 0.2087773 0.2262173 0.2553954 0.3612383 0.3921633 0.3956443 0.4645509 0.6697493 0.7751774 0.8286591 0.8627995 0.8930712 0.9214907 0.9652431 0.9741116 1.0085145 1.0293769 1.0580161 1.0854662 1.1998354 1.2583108 1.2678315 1.3479692 1.3785765 1.3937464 1.4257269 1.4654188 1.5626323 1.6579136 1.6657563 1.6799573 1.6860155 1.7390142 1.8158393 1.8392305 1.9416687 1.9844095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1330.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 555.740 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.362 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.23810 0.71429 1.00000 656 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6595071 -3.6564227 -3.6551474 -3.6520991 -3.6471211 -3.6464503 -2.1716486 -2.1715187 -2.1713823 -2.1713116 -2.1712534 -2.1711792 -2.1707197 -2.1707164 -2.1700121 -2.1699150 -1.8230404 -0.6198512 -0.6149508 -0.6123953 -0.4309013 -0.3853183 0.0229224 0.0723198 0.0872667 0.1020426 0.1126735 0.1348283 0.1471300 0.1832725 0.2117889 0.2136141 0.2242882 0.2629529 0.3433841 0.3830546 0.3856017 0.4589499 0.6877000 0.7584528 0.8296219 0.8735531 0.9209322 0.9330937 0.9619281 0.9686061 0.9839068 1.0047565 1.0674519 1.1098159 1.1629825 1.2403778 1.2939621 1.3736327 1.3976190 1.4317565 1.4620916 1.4895871 1.5701331 1.5810774 1.6174922 1.6334112 1.6612787 1.7272497 1.8170591 1.8696944 1.9932806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1416.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 588.863 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 1.00000 0.57143 657 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591059 -3.6591059 -3.6523977 -3.6523977 -3.6475362 -3.6460666 -2.1717276 -2.1716354 -2.1712599 -2.1712599 -2.1711724 -2.1711724 -2.1706489 -2.1706201 -2.1700909 -2.1699529 -1.8245602 -0.6211193 -0.6067956 -0.6067956 -0.4886595 -0.3981530 0.0178820 0.0454683 0.0789631 0.0789631 0.0886705 0.1759394 0.1759394 0.2119699 0.2428214 0.2658649 0.2870467 0.3308001 0.3308001 0.4173718 0.5514912 0.5514912 0.6690276 0.6803923 0.7064475 0.7945114 0.8482719 0.9080447 0.9080447 0.9280903 1.0188692 1.0311380 1.0311380 1.0925403 1.2119150 1.2899228 1.2899228 1.3641066 1.3823810 1.4015678 1.4015678 1.4352168 1.4542928 1.5378897 1.6054935 1.6054935 1.6204799 1.6796230 1.7125435 1.7125435 1.7581543 1.9527989 1.9669155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1360.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 647.749 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.95238 0.61905 658 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590715 -3.6590674 -3.6524379 -3.6524342 -3.6475277 -3.6460744 -2.1717392 -2.1716400 -2.1712523 -2.1712317 -2.1711814 -2.1711635 -2.1706446 -2.1706263 -2.1700421 -2.1699577 -1.8245282 -0.6211537 -0.6073856 -0.6067487 -0.4863090 -0.3991333 0.0200692 0.0457110 0.0783806 0.0783851 0.0903426 0.1745373 0.1750110 0.2116795 0.2420702 0.2700862 0.2818761 0.3234788 0.3369438 0.4086261 0.5415949 0.5512596 0.6746793 0.6882548 0.7139409 0.8051193 0.8461491 0.9017459 0.9082923 0.9378568 1.0097892 1.0185998 1.0326340 1.1001020 1.2061167 1.2873556 1.2873763 1.3623605 1.3742924 1.4034889 1.4314677 1.4456003 1.4710079 1.5183611 1.5985620 1.6014525 1.6235013 1.6577477 1.6983898 1.7165024 1.7711557 1.9543398 1.9617159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1142.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 525.990 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.90476 0.66667 659 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589648 -3.6589532 -3.6525546 -3.6525426 -3.6475020 -3.6460976 -2.1717218 -2.1716241 -2.1712440 -2.1712258 -2.1711739 -2.1711509 -2.1706450 -2.1706019 -2.1700169 -2.1699520 -1.8244352 -0.6206915 -0.6090737 -0.6066127 -0.4820944 -0.3992226 0.0242537 0.0470829 0.0770878 0.0775850 0.0944978 0.1701963 0.1722347 0.2107572 0.2398388 0.2708746 0.2741779 0.3041803 0.3504370 0.4017249 0.5202868 0.5509882 0.6807970 0.7124844 0.7244584 0.8139809 0.8436596 0.9041034 0.9049933 0.9587930 0.9939701 1.0057705 1.0417357 1.1171893 1.1920869 1.2645165 1.2684304 1.3398734 1.3692259 1.4037487 1.4579356 1.4662129 1.4766070 1.5171324 1.6134521 1.6134527 1.6199836 1.6552052 1.6940192 1.7416778 1.8013332 1.9544761 1.9575602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1204.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.95238 0.66667 660 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591240 -3.6589414 -3.6525636 -3.6523842 -3.6475194 -3.6460819 -2.1717444 -2.1716382 -2.1712420 -2.1712237 -2.1711748 -2.1711556 -2.1706450 -2.1706217 -2.1700219 -2.1699525 -1.8244962 -0.6211608 -0.6074904 -0.6071733 -0.4840736 -0.3999992 0.0221777 0.0458682 0.0760632 0.0801725 0.0915250 0.1728599 0.1742451 0.2114501 0.2413382 0.2743989 0.2768524 0.3240308 0.3349054 0.4005308 0.5385270 0.5450166 0.6834792 0.6914750 0.7226131 0.8157285 0.8408048 0.8891078 0.9190700 0.9442591 0.9984965 1.0207369 1.0281138 1.1043513 1.2024486 1.2639410 1.3162142 1.3487087 1.3797666 1.4037017 1.4431436 1.4455710 1.4856270 1.5148526 1.5976043 1.5977918 1.6227658 1.6333256 1.7038243 1.7105014 1.7807043 1.9541977 1.9617376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1204.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 535.164 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.124 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.85714 0.71429 661 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587921 -3.6587658 -3.6527471 -3.6527212 -3.6474607 -3.6461363 -2.1717489 -2.1716293 -2.1712567 -2.1712276 -2.1711988 -2.1711519 -2.1706750 -2.1706041 -2.1700164 -2.1699595 -1.8242895 -0.6197725 -0.6116619 -0.6063999 -0.4763130 -0.3984073 0.0300572 0.0488547 0.0759596 0.0774614 0.1002105 0.1625980 0.1677219 0.2088293 0.2361333 0.2584046 0.2756583 0.2808425 0.3667270 0.3974699 0.4968387 0.5507140 0.6872700 0.7287875 0.7395575 0.7963717 0.8801389 0.8953158 0.9221622 0.9759636 0.9795371 0.9995203 1.0559153 1.1341443 1.1744345 1.2354418 1.2471096 1.3175460 1.3460455 1.3874774 1.4397451 1.4634411 1.5198333 1.5456380 1.6070203 1.6430318 1.6517902 1.6823375 1.7078067 1.7795508 1.8354068 1.9416859 1.9507639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1157.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 514.486 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.644 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.90476 0.71429 662 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591051 -3.6587431 -3.6527625 -3.6524079 -3.6474938 -3.6461050 -2.1717354 -2.1716371 -2.1712454 -2.1712250 -2.1711814 -2.1711553 -2.1706473 -2.1706118 -2.1700201 -2.1699516 -1.8244034 -0.6206648 -0.6090512 -0.6071365 -0.4800631 -0.3998900 0.0262267 0.0469854 0.0741827 0.0809140 0.0950782 0.1681648 0.1716118 0.2106607 0.2391577 0.2660445 0.2782797 0.3073535 0.3453297 0.3947654 0.5191548 0.5434842 0.6910750 0.7130823 0.7348517 0.8146462 0.8442244 0.8842474 0.9254025 0.9631026 0.9851001 1.0112033 1.0375393 1.1179635 1.1908965 1.2372008 1.3107638 1.3271784 1.3728694 1.4020868 1.4358196 1.4750306 1.4866546 1.5310375 1.5972842 1.6098963 1.6213433 1.6424601 1.7089449 1.7392666 1.8052796 1.9550220 1.9630023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1178.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 610.999 Mflops Seclr4(Backtransform (CPU)) : 0.050 164.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.80952 0.76190 663 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585537 -3.6585093 -3.6530093 -3.6529651 -3.6474035 -3.6461885 -2.1717429 -2.1716079 -2.1712608 -2.1712216 -2.1712110 -2.1711474 -2.1706336 -2.1705983 -2.1700089 -2.1699427 -1.8241038 -0.6184995 -0.6148648 -0.6061282 -0.4692397 -0.3968705 0.0368797 0.0497865 0.0765423 0.0783250 0.1071149 0.1512164 0.1616840 0.2056426 0.2310338 0.2458739 0.2552766 0.2776405 0.3841432 0.3966069 0.4757156 0.5502822 0.6922474 0.7188118 0.7488005 0.8070834 0.8839493 0.9248992 0.9511515 0.9563547 0.9926404 1.0048359 1.0746280 1.1462401 1.1568271 1.2071569 1.2317900 1.2935783 1.3089375 1.3580922 1.4203298 1.4565253 1.5628478 1.5820197 1.6184673 1.6711679 1.6868764 1.7285881 1.7406398 1.8284972 1.8544636 1.9335759 1.9417629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1302.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 543.950 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.85714 0.76190 664 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590129 -3.6584793 -3.6530295 -3.6525068 -3.6474530 -3.6461432 -2.1717531 -2.1716322 -2.1712546 -2.1712322 -2.1712091 -2.1711634 -2.1706572 -2.1705894 -2.1700325 -2.1699462 -1.8242579 -0.6197107 -0.6116076 -0.6069186 -0.4745405 -0.3988217 0.0318700 0.0482647 0.0735308 0.0812198 0.1005342 0.1601649 0.1672930 0.2088832 0.2355391 0.2536354 0.2794298 0.2843111 0.3607584 0.3921052 0.4957794 0.5432128 0.6965325 0.7347211 0.7463086 0.7917595 0.8756171 0.8919003 0.9338899 0.9681525 0.9856693 1.0033996 1.0533196 1.1322871 1.1739507 1.2159367 1.2789726 1.3077105 1.3531938 1.3836677 1.4295467 1.4708957 1.5146313 1.5604176 1.5945543 1.6219952 1.6605543 1.6780409 1.7227767 1.7862248 1.8309854 1.9499728 1.9591050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1307.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 552.957 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.142 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.90476 0.76190 665 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591778 -3.6584615 -3.6530438 -3.6523424 -3.6474695 -3.6461271 -2.1717439 -2.1716547 -2.1712428 -2.1712413 -2.1711956 -2.1711544 -2.1706659 -2.1706181 -2.1700239 -2.1699661 -1.8243110 -0.6201479 -0.6093717 -0.6082735 -0.4763276 -0.3995310 0.0301084 0.0473624 0.0722928 0.0839391 0.0973104 0.1627410 0.1693127 0.2102020 0.2371207 0.2560224 0.2815377 0.3052980 0.3400710 0.3904633 0.5091511 0.5325967 0.7154880 0.7174484 0.7504852 0.8028592 0.8515271 0.8798501 0.9397637 0.9719632 0.9756405 1.0171541 1.0334029 1.1264609 1.1799643 1.2156823 1.2893959 1.3473617 1.3731383 1.4033157 1.4151788 1.4840736 1.4962079 1.5418852 1.5780982 1.6053324 1.6333791 1.6616023 1.7330655 1.7601559 1.8200859 1.9623354 1.9695875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1380.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 640.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.76190 0.80952 666 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582552 -3.6581909 -3.6533367 -3.6532723 -3.6473320 -3.6462551 -2.1717357 -2.1715842 -2.1712819 -2.1712446 -2.1712082 -2.1711546 -2.1706692 -2.1706334 -2.1700164 -2.1699165 -1.8238947 -0.6185010 -0.6168852 -0.6058233 -0.4611153 -0.3950095 0.0432747 0.0493876 0.0801269 0.0802485 0.1150093 0.1361332 0.1544132 0.2014474 0.2246722 0.2336395 0.2368884 0.2737270 0.3991112 0.4019352 0.4587724 0.5492988 0.6788975 0.7140180 0.7523680 0.8356115 0.8724954 0.9364192 0.9591318 0.9915366 1.0019242 1.0199797 1.0942473 1.1327580 1.1617006 1.1839888 1.2294522 1.2635063 1.2674075 1.3293715 1.4087602 1.4442404 1.6054068 1.6208419 1.6433516 1.6806307 1.7415351 1.7769403 1.7801397 1.8317110 1.8924653 1.9369632 1.9436209 1.9962582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1354.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 557.381 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.340 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.80952 0.80952 667 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588482 -3.6581556 -3.6533604 -3.6526794 -3.6473959 -3.6461954 -2.1717497 -2.1716245 -2.1712598 -2.1712324 -2.1712143 -2.1711585 -2.1706840 -2.1706327 -2.1700247 -2.1699400 -1.8240725 -0.6184033 -0.6147917 -0.6066348 -0.4677392 -0.3970184 0.0384902 0.0485915 0.0751048 0.0819626 0.1073527 0.1484832 0.1615422 0.2057584 0.2305505 0.2409298 0.2596842 0.2801566 0.3774315 0.3931381 0.4743547 0.5426338 0.6974680 0.7252018 0.7595690 0.7995589 0.8803129 0.9293215 0.9481746 0.9574888 1.0009740 1.0043186 1.0733028 1.1377504 1.1581568 1.2040486 1.2447590 1.2850330 1.3253839 1.3536148 1.4175760 1.4581480 1.5531197 1.5924223 1.6115833 1.6580401 1.6849672 1.7287904 1.7500861 1.8408409 1.8463855 1.9320971 1.9693760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1204.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 548.217 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.124 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.85714 0.80952 668 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591744 -3.6581206 -3.6533886 -3.6523545 -3.6474293 -3.6461637 -2.1717541 -2.1716130 -2.1712482 -2.1712217 -2.1712077 -2.1711618 -2.1706697 -2.1706273 -2.1700171 -2.1699413 -1.8241661 -0.6191904 -0.6115320 -0.6083599 -0.4711038 -0.3982023 0.0355541 0.0473705 0.0725232 0.0859201 0.1018051 0.1539201 0.1655073 0.2087825 0.2337482 0.2449108 0.2821411 0.2875950 0.3483020 0.3893275 0.4886661 0.5284573 0.7186795 0.7456143 0.7567389 0.7882876 0.8634699 0.9030002 0.9472093 0.9564126 0.9913537 1.0147823 1.0445856 1.1292340 1.1659474 1.2064043 1.2518669 1.3478011 1.3617858 1.3915259 1.4174764 1.4834019 1.5072674 1.5598393 1.5648775 1.6187201 1.6686892 1.6898188 1.7496735 1.8065231 1.8389788 1.9607382 1.9784121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1285.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 518.225 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.71429 0.85714 669 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579017 -3.6578174 -3.6537187 -3.6536347 -3.6472503 -3.6463325 -2.1716877 -2.1716065 -2.1712920 -2.1712638 -2.1712109 -2.1711607 -2.1706869 -2.1706638 -2.1700038 -2.1699584 -1.8236805 -0.6219930 -0.6153504 -0.6055110 -0.4521641 -0.3934146 0.0442521 0.0514890 0.0832627 0.0864576 0.1199303 0.1237693 0.1462681 0.1972061 0.2173069 0.2217348 0.2240150 0.2662027 0.4033777 0.4196357 0.4465308 0.5471528 0.6544238 0.7236639 0.7547040 0.8630644 0.8640460 0.9179824 0.9750132 1.0028706 1.0259462 1.0557450 1.1052028 1.1118810 1.1735766 1.1765469 1.2185611 1.2406109 1.2463534 1.3074022 1.4042723 1.4323982 1.6412208 1.6489444 1.6784094 1.6991918 1.7985204 1.8057203 1.8089752 1.8149879 1.9003224 1.9454571 1.9458590 1.9890583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 536.956 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.76190 0.85714 670 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586144 -3.6577785 -3.6537455 -3.6529208 -3.6473262 -3.6462604 -2.1717337 -2.1715976 -2.1712802 -2.1712461 -2.1712169 -2.1711561 -2.1706663 -2.1706417 -2.1700226 -2.1699337 -1.8238636 -0.6183678 -0.6168089 -0.6063135 -0.4598597 -0.3949175 0.0439591 0.0485686 0.0793548 0.0837806 0.1152441 0.1334277 0.1545940 0.2013520 0.2243244 0.2286214 0.2417444 0.2753079 0.3934817 0.3983446 0.4570612 0.5412704 0.6780507 0.7250722 0.7650273 0.8221011 0.8795893 0.9290385 0.9639367 0.9929451 1.0077264 1.0178640 1.0931826 1.1249379 1.1548378 1.1993097 1.2203482 1.2619185 1.2937496 1.3257244 1.4067109 1.4451184 1.5929272 1.6226157 1.6452708 1.6886761 1.7196069 1.7689081 1.7855419 1.8371113 1.9090591 1.9215265 1.9792470 1.9898627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1342.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 545.858 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.09524 0.80952 0.85714 671 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590954 -3.6577285 -3.6537881 -3.6524419 -3.6473748 -3.6462141 -2.1717607 -2.1716099 -2.1712499 -2.1712372 -2.1712140 -2.1711558 -2.1706754 -2.1706384 -2.1700142 -2.1699388 -1.8239815 -0.6178972 -0.6146102 -0.6080801 -0.4645805 -0.3961664 0.0414091 0.0468960 0.0754842 0.0874026 0.1082655 0.1416462 0.1604931 0.2057674 0.2290832 0.2339622 0.2642704 0.2815688 0.3620495 0.3915042 0.4674258 0.5259478 0.7067674 0.7475360 0.7767703 0.7924357 0.8779386 0.9332705 0.9415407 0.9614767 1.0025933 1.0147982 1.0665917 1.1147006 1.1548267 1.2059715 1.2232144 1.3309592 1.3433341 1.3666886 1.4182417 1.4651751 1.5377276 1.5796075 1.5906014 1.6449849 1.6972800 1.7246750 1.7705541 1.8331691 1.8834207 1.9406707 1.9819426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1153.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 524.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.469 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.85714 0.85714 672 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592615 -3.6577120 -3.6538033 -3.6522788 -3.6473924 -3.6461987 -2.1717835 -2.1715927 -2.1712644 -2.1712476 -2.1712218 -2.1711736 -2.1706688 -2.1706633 -2.1700310 -2.1699458 -1.8240221 -0.6182648 -0.6120121 -0.6099953 -0.4661694 -0.3966478 0.0403045 0.0461992 0.0741391 0.0900717 0.1048690 0.1442707 0.1623882 0.2076244 0.2307619 0.2362393 0.2789403 0.2844078 0.3424891 0.3891798 0.4731219 0.5172218 0.7390074 0.7394552 0.7683925 0.8029740 0.8637919 0.9256684 0.9373126 0.9561485 0.9964431 1.0356869 1.0358796 1.1106310 1.1563259 1.2067844 1.2273134 1.3607443 1.3792401 1.4068066 1.4078780 1.4856200 1.5102910 1.5412200 1.5558893 1.6273526 1.6818546 1.7107884 1.7809827 1.8137832 1.8769411 1.9612100 1.9961525 1.9980413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1193.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 518.225 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.66667 0.90476 673 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575012 -3.6573975 -3.6541452 -3.6540433 -3.6471573 -3.6464216 -2.1716568 -2.1716032 -2.1713105 -2.1712857 -2.1712008 -2.1711758 -2.1706882 -2.1706810 -2.1700154 -2.1699580 -1.8234804 -0.6252409 -0.6138615 -0.6052185 -0.4426322 -0.3928010 0.0418390 0.0523578 0.0873353 0.0943904 0.1079782 0.1332579 0.1376364 0.1938928 0.2093559 0.2100828 0.2149349 0.2563016 0.4062745 0.4368810 0.4389752 0.5430584 0.6367093 0.7367396 0.7557477 0.8572544 0.8889153 0.9028092 0.9763923 0.9991851 1.0383138 1.0930168 1.0980481 1.0988840 1.1687803 1.1744392 1.2184988 1.2242515 1.2788114 1.2991090 1.4067091 1.4238378 1.6360965 1.6928282 1.7074085 1.7276450 1.7993956 1.8035245 1.8168649 1.8557459 1.8632940 1.8950217 1.9444514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1268.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 543.110 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.71429 0.90476 674 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6583177 -3.6573571 -3.6541757 -3.6532261 -3.6472447 -3.6463376 -2.1716731 -2.1715775 -2.1712953 -2.1712796 -2.1712084 -2.1711635 -2.1706639 -2.1706583 -2.1700025 -2.1699434 -1.8236498 -0.6218631 -0.6152464 -0.6059846 -0.4510983 -0.3931387 0.0429888 0.0523917 0.0847912 0.0878123 0.1176223 0.1239984 0.1467494 0.1964369 0.2171225 0.2177967 0.2284174 0.2670556 0.4011734 0.4129253 0.4446290 0.5385302 0.6536893 0.7351580 0.7677301 0.8372056 0.8856409 0.9105695 0.9822032 1.0038051 1.0272262 1.0490429 1.0926145 1.1135304 1.1625125 1.1964878 1.2086622 1.2499782 1.2696496 1.3065602 1.4016327 1.4341220 1.6287858 1.6468163 1.6839496 1.7085789 1.7718697 1.7784583 1.8115394 1.8392108 1.9182623 1.9253140 1.9631347 1.9887854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 542.114 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.946 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.76190 0.90476 675 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6589426 -3.6572940 -3.6542325 -3.6526051 -3.6473074 -3.6462778 -2.1717535 -2.1715919 -2.1712836 -2.1712689 -2.1712126 -2.1711678 -2.1706860 -2.1706635 -2.1700259 -2.1699378 -1.8237734 -0.6180770 -0.6163728 -0.6077281 -0.4569271 -0.3938862 0.0419934 0.0508194 0.0809412 0.0892045 0.1160664 0.1266196 0.1544819 0.2008061 0.2232593 0.2236551 0.2460225 0.2760057 0.3768834 0.3963517 0.4497629 0.5227715 0.6809169 0.7551917 0.7931047 0.8006768 0.8929327 0.9141057 0.9705199 0.9883387 1.0149639 1.0161102 1.0844997 1.1052203 1.1304405 1.2107331 1.2162366 1.3090486 1.3262729 1.3366465 1.4116710 1.4504109 1.5702471 1.6157192 1.6242028 1.6824114 1.7150119 1.7503718 1.7925425 1.8446331 1.9210011 1.9517718 1.9610233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1377.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 546.781 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.917 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.80952 0.90476 676 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592710 -3.6572604 -3.6542618 -3.6522809 -3.6473406 -3.6462463 -2.1717682 -2.1715779 -2.1712731 -2.1712574 -2.1712238 -2.1711745 -2.1706791 -2.1706718 -2.1700260 -2.1699331 -1.8238387 -0.6170337 -0.6144346 -0.6102162 -0.4598887 -0.3944459 0.0408195 0.0496422 0.0782903 0.0931496 0.1103652 0.1315054 0.1583100 0.2044599 0.2266308 0.2284924 0.2629024 0.2813004 0.3478798 0.3913476 0.4536419 0.5099417 0.7121060 0.7561128 0.7895739 0.8195081 0.8806868 0.9168342 0.9540110 0.9614538 1.0042225 1.0300860 1.0646695 1.0870445 1.1260050 1.2098374 1.2292956 1.3548539 1.3782570 1.3921987 1.4211155 1.4719267 1.5294300 1.5455227 1.5777351 1.6374993 1.7000690 1.7279288 1.8010658 1.8274121 1.9153416 1.9608904 1.9785431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1313.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 859.200 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.61905 0.95238 677 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6570624 -3.6569413 -3.6546088 -3.6544904 -3.6470566 -3.6465190 -2.1716275 -2.1716109 -2.1713428 -2.1713152 -2.1712133 -2.1711805 -2.1707370 -2.1707044 -2.1700069 -2.1699680 -1.8233121 -0.6279456 -0.6125982 -0.6049726 -0.4328274 -0.3938924 0.0401047 0.0470597 0.0924212 0.1026531 0.1042744 0.1288725 0.1433356 0.1915747 0.1985889 0.2014314 0.2086718 0.2455327 0.4046860 0.4360090 0.4533837 0.5362645 0.6304221 0.7517914 0.7560006 0.8562195 0.8922572 0.9073163 0.9691803 0.9822889 1.0394020 1.0817224 1.0868925 1.1241017 1.1400769 1.1558472 1.2406922 1.2651972 1.2918298 1.3435917 1.4167398 1.4194881 1.6254360 1.6840477 1.7255664 1.7409537 1.7782785 1.7893980 1.8096167 1.8437403 1.8543523 1.8773313 1.9792087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.66667 0.95238 678 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6579643 -3.6569006 -3.6546416 -3.6535876 -3.6471529 -3.6464259 -2.1716641 -2.1715783 -2.1713095 -2.1713045 -2.1712156 -2.1711828 -2.1706917 -2.1706800 -2.1700177 -2.1699472 -1.8234500 -0.6251010 -0.6137569 -0.6056783 -0.4416908 -0.3924088 0.0404131 0.0531252 0.0893114 0.0952078 0.1064135 0.1334170 0.1383575 0.1917454 0.2089257 0.2093671 0.2178590 0.2566559 0.4042287 0.4296726 0.4371077 0.5337338 0.6372536 0.7480878 0.7686770 0.8431947 0.8950288 0.8997228 0.9862696 0.9970032 1.0356359 1.0794366 1.0898909 1.0911489 1.1777209 1.1951455 1.2066177 1.2426656 1.2910608 1.2988401 1.4033044 1.4277019 1.6305246 1.6867580 1.7108987 1.7316945 1.7746172 1.7988902 1.8203108 1.8392756 1.8897894 1.8957044 1.9502546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 541.612 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.71429 0.95238 679 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6587177 -3.6568257 -3.6547112 -3.6528380 -3.6472286 -3.6463523 -2.1717105 -2.1715717 -2.1712999 -2.1712935 -2.1712117 -2.1711687 -2.1706721 -2.1706683 -2.1700232 -2.1699419 -1.8235604 -0.6215281 -0.6148423 -0.6073587 -0.4483284 -0.3919847 0.0392230 0.0559763 0.0880647 0.0919174 0.1116723 0.1247775 0.1476257 0.1942515 0.2147254 0.2165274 0.2326416 0.2673040 0.3903357 0.4031811 0.4370340 0.5181082 0.6578743 0.7664776 0.7984765 0.8113026 0.8948786 0.9053668 0.9890174 1.0022709 1.0296059 1.0343232 1.0715046 1.0886758 1.1489945 1.2149119 1.2218672 1.2907981 1.3044409 1.3215638 1.4059874 1.4410789 1.6001321 1.6455515 1.6666488 1.7181933 1.7385256 1.7499075 1.8072954 1.8610236 1.9074807 1.9493094 1.9781896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 529.507 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.76190 0.95238 680 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6592014 -3.6567772 -3.6547552 -3.6523601 -3.6472767 -3.6463060 -2.1717240 -2.1715693 -2.1712940 -2.1712829 -2.1712160 -2.1711686 -2.1706817 -2.1706657 -2.1700103 -2.1699313 -1.8236319 -0.6176864 -0.6156166 -0.6098931 -0.4524160 -0.3920620 0.0376489 0.0566748 0.0844174 0.0956882 0.1166504 0.1178347 0.1535295 0.1987929 0.2211899 0.2214530 0.2460950 0.2755301 0.3584763 0.3949019 0.4360556 0.5032562 0.6861244 0.7735418 0.8005292 0.8303843 0.8956889 0.9059930 0.9705512 0.9776588 1.0230289 1.0251327 1.0647836 1.0857779 1.1036751 1.2163042 1.2385152 1.3493307 1.3608853 1.3691892 1.4213401 1.4581569 1.5515406 1.5858902 1.6109674 1.6588958 1.7143174 1.7299509 1.8127822 1.8425347 1.9309958 1.9555916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1133.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 552.957 Mflops Seclr4(Backtransform (CPU)) : 0.050 163.213 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.80952 0.95238 681 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593678 -3.6567605 -3.6547703 -3.6521966 -3.6472931 -3.6462908 -2.1717364 -2.1715200 -2.1713020 -2.1712706 -2.1712368 -2.1711748 -2.1706787 -2.1706623 -2.1700273 -2.1699081 -1.8236567 -0.6159059 -0.6149239 -0.6121799 -0.4537940 -0.3921512 0.0369675 0.0567250 0.0830678 0.0982382 0.1145626 0.1185947 0.1553088 0.2008715 0.2232053 0.2248656 0.2530963 0.2787366 0.3426851 0.3921631 0.4353933 0.4974819 0.7062817 0.7511484 0.8235696 0.8454717 0.8933200 0.8971370 0.9579859 0.9654493 1.0184797 1.0355705 1.0624060 1.0799558 1.0848920 1.2147759 1.2476833 1.3664980 1.3925870 1.4226542 1.4240681 1.4728529 1.5274972 1.5384810 1.5796923 1.6275672 1.7060341 1.7245940 1.8033069 1.8618710 1.9019811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1192.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 698.886 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.442 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.57143 1.00000 682 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6565917 -3.6564597 -3.6550967 -3.6549660 -3.6469489 -3.6466230 -2.1716556 -2.1716190 -2.1713696 -2.1713032 -2.1712109 -2.1711903 -2.1707415 -2.1707197 -2.1700187 -2.1699636 -1.8231909 -0.6298977 -0.6116683 -0.6047963 -0.4231336 -0.3972609 0.0388401 0.0403405 0.0984525 0.1055303 0.1100523 0.1202922 0.1538696 0.1872083 0.1895986 0.1945360 0.2059820 0.2351547 0.3984939 0.4366071 0.4689381 0.5263231 0.6361902 0.7560725 0.7682775 0.8603949 0.8874767 0.9150605 0.9559259 0.9576227 1.0243504 1.0636883 1.1008704 1.1214688 1.1269949 1.1371563 1.2738003 1.2759745 1.3585910 1.3999237 1.4194916 1.4387608 1.6146105 1.6162307 1.7122181 1.7274848 1.7355661 1.7432544 1.8160938 1.8602846 1.8807681 1.8910299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1319.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 557.724 Mflops Seclr4(Backtransform (CPU)) : 0.050 169.050 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.61905 1.00000 683 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6575612 -3.6564196 -3.6551323 -3.6539970 -3.6470533 -3.6465223 -2.1716454 -2.1715907 -2.1713314 -2.1713258 -2.1712094 -2.1711901 -2.1707161 -2.1707143 -2.1700158 -2.1699546 -1.8232820 -0.6277960 -0.6125007 -0.6054206 -0.4319515 -0.3934403 0.0386996 0.0473218 0.0943250 0.1034537 0.1035836 0.1297846 0.1432951 0.1867127 0.2017263 0.2021565 0.2096052 0.2455485 0.4025926 0.4339878 0.4459941 0.5263199 0.6324804 0.7626278 0.7686040 0.8473415 0.8841152 0.9124424 0.9749977 0.9854463 1.0275696 1.0707464 1.0815858 1.1159639 1.1536818 1.1727130 1.2451970 1.2715537 1.3004238 1.3453078 1.4118420 1.4278113 1.6200880 1.6875462 1.7134255 1.7447334 1.7716458 1.7836401 1.8157549 1.8187168 1.8575437 1.9090831 1.9700094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1307.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 546.295 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.202 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.66667 1.00000 684 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6584275 -3.6563335 -3.6552134 -3.6531358 -3.6471396 -3.6464373 -2.1716819 -2.1715756 -2.1713147 -2.1713082 -2.1712194 -2.1711780 -2.1706938 -2.1706872 -2.1700371 -2.1699499 -1.8233614 -0.6247155 -0.6134063 -0.6070116 -0.4390297 -0.3911714 0.0364555 0.0557829 0.0945684 0.0972590 0.1025219 0.1340199 0.1401054 0.1870132 0.2080503 0.2093520 0.2223802 0.2565718 0.3971493 0.4141266 0.4294505 0.5114624 0.6438370 0.7777623 0.7994776 0.8216004 0.8793662 0.9151529 0.9892750 1.0001232 1.0296154 1.0591474 1.0650713 1.0701138 1.1924912 1.2151686 1.2239507 1.2752129 1.3118610 1.3194304 1.4052922 1.4385223 1.6082499 1.6811964 1.7067896 1.7235347 1.7575990 1.7624485 1.7920928 1.8742386 1.8875792 1.9201443 1.9746308 1.9925579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1208.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 556.195 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.236 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.71429 1.00000 685 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590550 -3.6562716 -3.6552728 -3.6525181 -3.6472025 -3.6463764 -2.1717168 -2.1715715 -2.1713233 -2.1713172 -2.1712318 -2.1711748 -2.1707223 -2.1706958 -2.1700254 -2.1699519 -1.8234203 -0.6210255 -0.6141795 -0.6094841 -0.4439455 -0.3900967 0.0341061 0.0619654 0.0919272 0.0984798 0.1030186 0.1264180 0.1481395 0.1909068 0.2137956 0.2154659 0.2339872 0.2667846 0.3703363 0.3985488 0.4230717 0.4955609 0.6664348 0.7879155 0.8092428 0.8345010 0.8785633 0.9211706 0.9859027 0.9884207 1.0244459 1.0429843 1.0528607 1.0531631 1.1476196 1.2296310 1.2415003 1.3342133 1.3496321 1.3497586 1.4170402 1.4511061 1.5727744 1.6385885 1.6436612 1.6904588 1.7134644 1.7294873 1.8246711 1.8435095 1.9396973 1.9648328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1177.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 555.337 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.124 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.19048 0.76190 1.00000 686 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6593849 -3.6562390 -3.6553026 -3.6521929 -3.6472344 -3.6463453 -2.1717070 -2.1715298 -2.1713171 -2.1712859 -2.1712341 -2.1711770 -2.1706924 -2.1706790 -2.1700207 -2.1699142 -1.8234516 -0.6173340 -0.6146256 -0.6124880 -0.4464558 -0.3897261 0.0326285 0.0648505 0.0893138 0.1022581 0.1040655 0.1212245 0.1518159 0.1950330 0.2188774 0.2211196 0.2397708 0.2734058 0.3459206 0.3931408 0.4176432 0.4865992 0.6909559 0.7592797 0.8428215 0.8567586 0.8840272 0.9186743 0.9587975 0.9706405 1.0221774 1.0454168 1.0469342 1.0527807 1.1110348 1.2217988 1.2621257 1.3750191 1.3832355 1.4154528 1.4337124 1.4703653 1.5484493 1.5568209 1.6039259 1.6296881 1.7068124 1.7149972 1.8072805 1.8709511 1.9246091 1.9959265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1263.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.050 164.254 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.00000 1.00000 0.66667 687 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591057 -3.6591057 -3.6523977 -3.6523977 -3.6475363 -3.6460661 -2.1717253 -2.1716347 -2.1712198 -2.1712198 -2.1711513 -2.1711513 -2.1706426 -2.1706209 -2.1700090 -2.1699537 -1.8245600 -0.6216479 -0.6067948 -0.6067948 -0.4860810 -0.4008372 0.0200383 0.0445835 0.0788729 0.0788729 0.0886713 0.1759604 0.1759604 0.2118827 0.2428216 0.2744328 0.2870464 0.3311581 0.3311581 0.3990524 0.5511920 0.5511920 0.6697093 0.6805062 0.7146997 0.8017768 0.8562428 0.9117437 0.9117437 0.9156012 1.0186476 1.0186476 1.0187121 1.0878222 1.2132338 1.3133149 1.3133149 1.3763002 1.3827096 1.4093554 1.4093554 1.4361169 1.4792097 1.5103814 1.5872911 1.5872911 1.6121641 1.6599905 1.6801273 1.6801273 1.7571054 1.9529415 1.9563602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1280.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 528.274 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.107 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.95238 0.71429 688 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590710 -3.6590674 -3.6524379 -3.6524342 -3.6475277 -3.6460740 -2.1717373 -2.1716381 -2.1712218 -2.1712207 -2.1711607 -2.1711511 -2.1706419 -2.1706266 -2.1700107 -2.1699553 -1.8245280 -0.6216288 -0.6073796 -0.6067480 -0.4839176 -0.4016236 0.0220866 0.0447956 0.0783068 0.0783609 0.0903332 0.1744985 0.1750267 0.2116006 0.2420713 0.2789276 0.2818944 0.3236937 0.3372464 0.3913118 0.5420772 0.5510563 0.6743443 0.6876329 0.7226920 0.8126118 0.8482172 0.8993937 0.9110377 0.9358966 1.0043525 1.0102479 1.0277635 1.0942888 1.2095550 1.3079823 1.3092353 1.3637862 1.3788756 1.4091579 1.4357619 1.4474949 1.4865842 1.5030588 1.5879204 1.5905571 1.6112521 1.6362408 1.6677141 1.6929205 1.7680466 1.9541661 1.9558699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1227.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 538.819 Mflops Seclr4(Backtransform (CPU)) : 0.050 165.208 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.90476 0.76190 689 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589658 -3.6589531 -3.6525548 -3.6525427 -3.6475021 -3.6460975 -2.1717242 -2.1716309 -2.1712430 -2.1712160 -2.1711666 -2.1711482 -2.1706335 -2.1706064 -2.1700019 -2.1699539 -1.8244351 -0.6210843 -0.6090579 -0.6066120 -0.4800636 -0.4013387 0.0260330 0.0460752 0.0772258 0.0775374 0.0944796 0.1700224 0.1722410 0.2106860 0.2398394 0.2709008 0.2826807 0.3041546 0.3506608 0.3864777 0.5217212 0.5510092 0.6800430 0.7106739 0.7331049 0.8130870 0.8464056 0.9044606 0.9045794 0.9614493 0.9894322 1.0029500 1.0402803 1.1091669 1.1995487 1.2823276 1.2878394 1.3371218 1.3633602 1.3990406 1.4553456 1.4612445 1.4844266 1.5263047 1.5961806 1.6057960 1.6216907 1.6459025 1.6677090 1.7267319 1.7962935 1.9555419 1.9564558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1268.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 530.023 Mflops Seclr4(Backtransform (CPU)) : 0.050 164.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.95238 0.76190 690 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591241 -3.6589412 -3.6525627 -3.6523841 -3.6475188 -3.6460817 -2.1717434 -2.1716338 -2.1712218 -2.1712096 -2.1711563 -2.1711553 -2.1706355 -2.1706179 -2.1700083 -2.1699518 -1.8244961 -0.6215755 -0.6074807 -0.6071728 -0.4819237 -0.4022385 0.0240227 0.0449430 0.0761048 0.0800925 0.0915243 0.1728791 0.1741645 0.2113831 0.2413418 0.2768820 0.2832861 0.3241142 0.3351499 0.3844545 0.5386871 0.5457986 0.6822437 0.6907536 0.7313676 0.8233847 0.8392031 0.8840157 0.9258299 0.9428733 0.9949361 1.0097195 1.0279447 1.0990720 1.2074974 1.2825959 1.3388833 1.3468306 1.3788683 1.4100951 1.4293334 1.4562019 1.5009569 1.5041593 1.5907357 1.5937223 1.6056130 1.6167851 1.6818502 1.6880874 1.7769079 1.9530277 1.9600082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1285.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 518.225 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.85714 0.80952 691 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587922 -3.6587658 -3.6527470 -3.6527209 -3.6474603 -3.6461362 -2.1717494 -2.1716268 -2.1712558 -2.1712175 -2.1711972 -2.1711510 -2.1706717 -2.1706041 -2.1700159 -2.1699585 -1.8242894 -0.6200664 -0.6116394 -0.6063993 -0.4747548 -0.4000273 0.0315549 0.0477212 0.0763191 0.0774354 0.1001900 0.1622850 0.1677160 0.2087521 0.2361382 0.2584319 0.2784581 0.2851452 0.3668673 0.3854636 0.4985802 0.5510186 0.6859381 0.7307912 0.7427510 0.7902186 0.8843937 0.8934076 0.9232792 0.9726505 0.9842916 1.0007425 1.0576524 1.1256821 1.1857301 1.2528233 1.2636588 1.3080315 1.3333283 1.3719433 1.4336212 1.4596829 1.5279169 1.5566486 1.5971760 1.6371153 1.6561670 1.6803138 1.6902389 1.7750751 1.8271034 1.9449898 1.9561948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1296.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 599.384 Mflops Seclr4(Backtransform (CPU)) : 0.050 167.124 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.90476 0.80952 692 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591053 -3.6587433 -3.6527626 -3.6524079 -3.6474940 -3.6461050 -2.1717320 -2.1716454 -2.1712485 -2.1712254 -2.1711708 -2.1711524 -2.1706568 -2.1706207 -2.1700043 -2.1699590 -1.8244033 -0.6209953 -0.6090367 -0.6071345 -0.4783079 -0.4017192 0.0278265 0.0459926 0.0743518 0.0808706 0.0950682 0.1681225 0.1714701 0.2106066 0.2391586 0.2660763 0.2864694 0.3072267 0.3454787 0.3810175 0.5201249 0.5443383 0.6898667 0.7114293 0.7434039 0.8098972 0.8497066 0.8800837 0.9299610 0.9659315 0.9829642 1.0046495 1.0373675 1.1124861 1.1992942 1.2542979 1.3127141 1.3354481 1.3672040 1.3997931 1.4274321 1.4814931 1.4881181 1.5331593 1.5803336 1.5991012 1.6259105 1.6410700 1.6904636 1.7256902 1.8021356 1.9563154 1.9625254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1127.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 519.179 Mflops Seclr4(Backtransform (CPU)) : 0.050 163.779 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.80952 0.85714 693 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585537 -3.6585094 -3.6530092 -3.6529650 -3.6474027 -3.6461886 -2.1717432 -2.1716082 -2.1712512 -2.1712108 -2.1712088 -2.1711472 -2.1706323 -2.1705979 -2.1700044 -2.1699182 -1.8241037 -0.6186858 -0.6148519 -0.6061278 -0.4681847 -0.3979578 0.0381335 0.0485520 0.0770456 0.0783170 0.1070960 0.1508218 0.1616636 0.2055372 0.2310383 0.2458935 0.2552134 0.2827884 0.3841833 0.3886726 0.4772526 0.5508411 0.6895937 0.7178650 0.7517243 0.8026303 0.8808410 0.9276010 0.9539650 0.9545191 0.9997161 1.0060493 1.0786267 1.1414961 1.1682879 1.2252259 1.2450186 1.2778129 1.2933398 1.3398618 1.4119557 1.4529291 1.5697002 1.5885643 1.6199133 1.6757055 1.6802994 1.7303474 1.7332842 1.8318380 1.8416982 1.9414256 1.9533443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 543.505 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.85714 0.85714 694 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590126 -3.6584796 -3.6530294 -3.6525065 -3.6474520 -3.6461431 -2.1717522 -2.1716408 -2.1712475 -2.1712167 -2.1711962 -2.1711512 -2.1706720 -2.1706021 -2.1700027 -2.1699398 -1.8242578 -0.6199458 -0.6115897 -0.6069170 -0.4732629 -0.4001509 0.0332124 0.0471880 0.0738314 0.0812278 0.1005207 0.1600263 0.1671506 0.2088338 0.2355398 0.2536616 0.2822939 0.2877670 0.3608027 0.3818110 0.4970526 0.5440794 0.6950536 0.7338072 0.7530436 0.7844920 0.8769635 0.8925298 0.9361417 0.9670679 0.9893260 1.0021608 1.0535615 1.1282364 1.1852708 1.2316535 1.2727071 1.3147743 1.3426016 1.3733778 1.4250892 1.4657692 1.5226286 1.5635197 1.5808462 1.6229171 1.6635639 1.6787215 1.7117246 1.7818637 1.8284481 1.9524253 1.9602447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1342.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 860.775 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.85714 695 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591774 -3.6584617 -3.6530438 -3.6523424 -3.6474689 -3.6461271 -2.1717445 -2.1716503 -2.1712232 -2.1712225 -2.1711794 -2.1711552 -2.1706722 -2.1706182 -2.1700014 -2.1699453 -1.8243109 -0.6203985 -0.6093531 -0.6082734 -0.4749669 -0.4009507 0.0315127 0.0463156 0.0725799 0.0838755 0.0973153 0.1627635 0.1690619 0.2101700 0.2371221 0.2560502 0.2886571 0.3049473 0.3401891 0.3792107 0.5095720 0.5344678 0.7139914 0.7159529 0.7592651 0.7939711 0.8561408 0.8779917 0.9457587 0.9711165 0.9791307 1.0061285 1.0360790 1.1248399 1.1903424 1.2305328 1.2751559 1.3614250 1.3686201 1.4051298 1.4074972 1.4919034 1.4953207 1.5316739 1.5526512 1.6080044 1.6432215 1.6630443 1.7206598 1.7522374 1.8218304 1.9601306 1.9738634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 536.956 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.981 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.76190 0.90476 696 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6582550 -3.6581907 -3.6533368 -3.6532727 -3.6473332 -3.6462549 -2.1717383 -2.1715866 -2.1712856 -2.1712466 -2.1712282 -2.1711593 -2.1706642 -2.1706362 -2.1700165 -2.1699381 -1.8238946 -0.6184291 -0.6170530 -0.6058232 -0.4605122 -0.3956171 0.0446137 0.0479030 0.0802544 0.0805824 0.1149946 0.1357620 0.1543793 0.2013015 0.2246748 0.2336496 0.2368036 0.2768462 0.3950447 0.4018817 0.4599080 0.5499917 0.6739859 0.7133087 0.7549481 0.8326693 0.8693153 0.9346923 0.9621079 0.9951658 1.0105886 1.0187508 1.0989842 1.1463426 1.1573677 1.2033858 1.2390353 1.2472316 1.2485341 1.3131341 1.3992107 1.4412561 1.6103627 1.6215597 1.6545671 1.6869318 1.7355453 1.7777189 1.7813995 1.8191113 1.8975158 1.9486879 1.9547749 1.9875830 1.9939600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.80952 0.90476 697 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6588483 -3.6581556 -3.6533605 -3.6526792 -3.6473960 -3.6461950 -2.1717498 -2.1716280 -2.1712639 -2.1712195 -2.1712115 -2.1711499 -2.1706859 -2.1706277 -2.1700026 -2.1699484 -1.8240724 -0.6185416 -0.6147825 -0.6066338 -0.4669375 -0.3978463 0.0396856 0.0474056 0.0754322 0.0820184 0.1073401 0.1482797 0.1614145 0.2056919 0.2305535 0.2409406 0.2596200 0.2843159 0.3772714 0.3869533 0.4754539 0.5434760 0.6948347 0.7243320 0.7632069 0.7950528 0.8786824 0.9313487 0.9482485 0.9589333 1.0048670 1.0055564 1.0745617 1.1409917 1.1654679 1.2174417 1.2354299 1.2912527 1.3124672 1.3408050 1.4107013 1.4543831 1.5586649 1.5931903 1.6079137 1.6641380 1.6848791 1.7280211 1.7488588 1.8347033 1.8489623 1.9424249 1.9654544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.85714 0.90476 698 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591742 -3.6581204 -3.6533891 -3.6523549 -3.6474293 -3.6461637 -2.1717676 -2.1716260 -2.1712475 -2.1712149 -2.1712053 -2.1711645 -2.1706688 -2.1706248 -2.1700085 -2.1699384 -1.8241660 -0.6193564 -0.6115170 -0.6083577 -0.4701848 -0.3991618 0.0368440 0.0462088 0.0728490 0.0858858 0.1018070 0.1539183 0.1652431 0.2087590 0.2337415 0.2449318 0.2857132 0.2888690 0.3483268 0.3814335 0.4892313 0.5301044 0.7170285 0.7444046 0.7609387 0.7832856 0.8638682 0.9051522 0.9506139 0.9557176 0.9948924 1.0098039 1.0442574 1.1348250 1.1725834 1.2186892 1.2368050 1.3472124 1.3623861 1.3920486 1.4145776 1.4762533 1.5150014 1.5440261 1.5556323 1.6253498 1.6718691 1.6914188 1.7465316 1.8096513 1.8397809 1.9574455 1.9761769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1348.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 561.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.71429 0.95238 699 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6579023 -3.6578170 -3.6537188 -3.6536347 -3.6472504 -3.6463334 -2.1716867 -2.1716016 -2.1712997 -2.1712885 -2.1712138 -2.1711747 -2.1706820 -2.1706734 -2.1700229 -2.1699572 -1.8236805 -0.6219655 -0.6154214 -0.6055107 -0.4519000 -0.3936660 0.0446127 0.0509343 0.0832688 0.0867771 0.1196927 0.1237603 0.1462389 0.1970544 0.2173085 0.2217407 0.2239647 0.2677600 0.4018813 0.4195231 0.4473900 0.5477856 0.6500017 0.7231028 0.7561948 0.8606929 0.8624737 0.9167493 0.9813327 1.0019186 1.0309703 1.0563763 1.1093391 1.1211939 1.1751124 1.1948540 1.2082438 1.2177198 1.2526760 1.2949707 1.3959412 1.4300342 1.6427199 1.6520061 1.6910695 1.7040167 1.7978509 1.7999487 1.8070978 1.8130116 1.9015126 1.9440752 1.9499772 1.9830972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 543.505 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.726 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.76190 0.95238 700 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6586144 -3.6577784 -3.6537455 -3.6529209 -3.6473266 -3.6462603 -2.1717340 -2.1715970 -2.1712883 -2.1712413 -2.1712165 -2.1711527 -2.1706665 -2.1706408 -2.1700125 -2.1699468 -1.8238636 -0.6183173 -0.6169225 -0.6063130 -0.4594564 -0.3953253 0.0452966 0.0471482 0.0795660 0.0838670 0.1152367 0.1332402 0.1545045 0.2012692 0.2243273 0.2286094 0.2416878 0.2774940 0.3920310 0.3968498 0.4577768 0.5419691 0.6746171 0.7245892 0.7671536 0.8196930 0.8779172 0.9282527 0.9663434 0.9949836 1.0130623 1.0165323 1.0963981 1.1378322 1.1499556 1.2029178 1.2189074 1.2697317 1.2797752 1.3143386 1.3997119 1.4427680 1.5963475 1.6226501 1.6470241 1.6955911 1.7204699 1.7714960 1.7863916 1.8238496 1.9142307 1.9400973 1.9609869 1.9926717 1.9988276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 618.991 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.941 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.09524 0.80952 0.95238 701 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590956 -3.6577283 -3.6537879 -3.6524420 -3.6473749 -3.6462140 -2.1717697 -2.1716105 -2.1712590 -2.1712293 -2.1712040 -2.1711583 -2.1706707 -2.1706284 -2.1700038 -2.1699412 -1.8239814 -0.6179825 -0.6146048 -0.6080783 -0.4640720 -0.3966947 0.0431400 0.0451771 0.0757354 0.0874016 0.1082666 0.1416063 0.1602893 0.2057417 0.2290850 0.2339666 0.2641966 0.2844035 0.3619641 0.3872011 0.4679042 0.5271156 0.7043542 0.7472191 0.7780518 0.7906859 0.8777301 0.9331193 0.9433575 0.9627896 1.0026287 1.0164287 1.0657530 1.1286398 1.1482963 1.2139017 1.2165061 1.3308758 1.3400347 1.3647533 1.4133358 1.4599837 1.5412787 1.5709883 1.5884995 1.6541174 1.6929896 1.7252232 1.7799543 1.8349378 1.8815902 1.9470069 1.9638526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1383.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 569.462 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.602 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.14286 0.85714 0.95238 702 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592621 -3.6577111 -3.6538036 -3.6522793 -3.6473917 -3.6461983 -2.1717834 -2.1716276 -2.1712421 -2.1712352 -2.1712170 -2.1711758 -2.1706701 -2.1706594 -2.1700288 -2.1699300 -1.8240221 -0.6183613 -0.6119994 -0.6099959 -0.4656217 -0.3972218 0.0420866 0.0444660 0.0743938 0.0900450 0.1048770 0.1443004 0.1621424 0.2076130 0.2307527 0.2362545 0.2793692 0.2869805 0.3425297 0.3841597 0.4733487 0.5187858 0.7377108 0.7377404 0.7680528 0.8034691 0.8641562 0.9278741 0.9368910 0.9577265 0.9972197 1.0313254 1.0374563 1.1247558 1.1492121 1.2157806 1.2195926 1.3484598 1.3976140 1.4039258 1.4063663 1.4763102 1.5126346 1.5289074 1.5534936 1.6285007 1.6845399 1.7104943 1.7839117 1.8346851 1.8655262 1.9519173 1.9878648 1.9969762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1380.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 559.281 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.66667 1.00000 703 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6575012 -3.6573967 -3.6541453 -3.6540432 -3.6471573 -3.6464216 -2.1716526 -2.1715964 -2.1713105 -2.1712848 -2.1711999 -2.1711722 -2.1706879 -2.1706781 -2.1700154 -2.1699555 -1.8234803 -0.6252298 -0.6138856 -0.6052183 -0.4425667 -0.3928538 0.0419855 0.0520526 0.0873447 0.0945735 0.1078869 0.1332555 0.1376202 0.1937969 0.2093574 0.2100868 0.2149098 0.2568807 0.4057865 0.4367801 0.4397037 0.5434353 0.6341334 0.7364633 0.7562696 0.8561833 0.8886343 0.9020032 0.9860683 0.9913100 1.0416122 1.0967880 1.0997381 1.1011872 1.1638901 1.1830947 1.2139520 1.2187858 1.2850179 1.2894269 1.4018610 1.4222944 1.6390819 1.6939152 1.7103693 1.7326377 1.8013637 1.8086545 1.8119247 1.8550358 1.8565049 1.8953088 1.9398645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1380.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 545.471 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.71429 1.00000 704 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6583174 -3.6573572 -3.6541757 -3.6532264 -3.6472449 -3.6463378 -2.1716726 -2.1715792 -2.1712930 -2.1712812 -2.1712130 -2.1711625 -2.1706645 -2.1706560 -2.1700152 -2.1699444 -1.8236497 -0.6218494 -0.6152815 -0.6059845 -0.4509668 -0.3932651 0.0431467 0.0521442 0.0848270 0.0879379 0.1175285 0.1239946 0.1467051 0.1963712 0.2171247 0.2177778 0.2283990 0.2678624 0.4003363 0.4129104 0.4450031 0.5389297 0.6514637 0.7348979 0.7685970 0.8361541 0.8847707 0.9101015 0.9862673 1.0019693 1.0299303 1.0491708 1.1012985 1.1102346 1.1626660 1.1945857 1.2141793 1.2479255 1.2666576 1.3000056 1.3972684 1.4327654 1.6310407 1.6466818 1.6865147 1.7134079 1.7767777 1.7800096 1.8043388 1.8339450 1.9189563 1.9316229 1.9565891 1.9896820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1133.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 559.783 Mflops Seclr4(Backtransform (CPU)) : 0.050 168.085 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.76190 1.00000 705 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589424 -3.6572936 -3.6542324 -3.6526049 -3.6473076 -3.6462773 -2.1717522 -2.1715888 -2.1712932 -2.1712651 -2.1712077 -2.1711576 -2.1706989 -2.1706639 -2.1700095 -2.1699542 -1.8237734 -0.6180544 -0.6164243 -0.6077272 -0.4567359 -0.3940817 0.0422617 0.0505290 0.0810622 0.0892170 0.1160672 0.1265816 0.1543755 0.2007807 0.2232628 0.2236453 0.2459711 0.2771352 0.3767224 0.3949505 0.4499660 0.5233725 0.6791305 0.7550563 0.7959814 0.7978313 0.8925178 0.9137680 0.9732085 0.9870833 1.0149939 1.0177786 1.0899526 1.1138815 1.1181145 1.2145580 1.2159129 1.3170655 1.3172417 1.3326467 1.4073854 1.4485922 1.5713417 1.6180174 1.6188213 1.6935221 1.7072824 1.7515882 1.8063074 1.8305474 1.9335492 1.9447393 1.9563587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1203.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 560.504 Mflops Seclr4(Backtransform (CPU)) : 0.050 170.988 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.14286 0.80952 1.00000 706 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6592710 -3.6572615 -3.6542621 -3.6522810 -3.6473404 -3.6462468 -2.1717716 -2.1715907 -2.1712927 -2.1712568 -2.1712258 -2.1711779 -2.1706784 -2.1706720 -2.1700365 -2.1699234 -1.8238387 -0.6170699 -0.6144327 -0.6102153 -0.4596621 -0.3946837 0.0411681 0.0493111 0.0784158 0.0931251 0.1103700 0.1315163 0.1581644 0.2044477 0.2266287 0.2284936 0.2628297 0.2826643 0.3478722 0.3891867 0.4537459 0.5107839 0.7106406 0.7554282 0.7894967 0.8204441 0.8810296 0.9162881 0.9554194 0.9613762 1.0039127 1.0308431 1.0638607 1.1001747 1.1140282 1.2146777 1.2281674 1.3482745 1.3882734 1.3899642 1.4187591 1.4658088 1.5327401 1.5379898 1.5786691 1.6384011 1.6989504 1.7275725 1.8202150 1.8225864 1.9069152 1.9628374 1.9716527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1132.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 561.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 1.00000 0.76190 707 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591058 -3.6591058 -3.6523977 -3.6523977 -3.6475362 -3.6460663 -2.1717243 -2.1716376 -2.1712215 -2.1712215 -2.1711519 -2.1711519 -2.1706424 -2.1706225 -2.1700102 -2.1699546 -1.8245598 -0.6220855 -0.6067943 -0.6067943 -0.4838082 -0.4032018 0.0219365 0.0437465 0.0787907 0.0787907 0.0886721 0.1759782 0.1759782 0.2118040 0.2428220 0.2836590 0.2870450 0.3314599 0.3314599 0.3822177 0.5509361 0.5509361 0.6690300 0.6805972 0.7233287 0.8091494 0.8609917 0.9040236 0.9154018 0.9154018 1.0082762 1.0082762 1.0185743 1.0860435 1.2153485 1.3357879 1.3357879 1.3820769 1.3829792 1.4136593 1.4136593 1.4368846 1.4912460 1.5054616 1.5760171 1.5760171 1.6063907 1.6377960 1.6497432 1.6497432 1.7528953 1.9482536 1.9572542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1206.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 542.768 Mflops Seclr4(Backtransform (CPU)) : 0.050 163.304 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.95238 0.80952 708 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590704 -3.6590675 -3.6524367 -3.6524340 -3.6475272 -3.6460741 -2.1717188 -2.1716322 -2.1712188 -2.1712132 -2.1711519 -2.1711489 -2.1706366 -2.1706220 -2.1700083 -2.1699524 -1.8245278 -0.6219970 -0.6073748 -0.6067475 -0.4819516 -0.4036689 0.0237589 0.0439881 0.0782461 0.0783367 0.0903293 0.1744782 0.1750412 0.2115399 0.2420782 0.2819119 0.2879420 0.3238502 0.3374858 0.3760584 0.5424251 0.5508946 0.6735098 0.6871224 0.7307614 0.8199426 0.8474675 0.8941034 0.9135378 0.9379469 0.9986131 1.0032672 1.0255140 1.0914232 1.2133012 1.3258720 1.3299883 1.3661736 1.3772068 1.4093378 1.4281395 1.4577824 1.4817490 1.5172527 1.5814537 1.5880168 1.5988877 1.6199532 1.6397453 1.6706658 1.7627401 1.9479198 1.9606802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1132.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 554.446 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.318 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.90476 0.85714 709 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589666 -3.6589531 -3.6525544 -3.6525417 -3.6475017 -3.6460975 -2.1717404 -2.1716296 -2.1712249 -2.1712061 -2.1711746 -2.1711459 -2.1706343 -2.1705834 -2.1699944 -2.1699504 -1.8244349 -0.6213638 -0.6090470 -0.6066113 -0.4785409 -0.4029236 0.0273972 0.0452670 0.0773227 0.0775037 0.0944744 0.1698992 0.1722502 0.2106307 0.2398391 0.2709200 0.2905214 0.3040834 0.3508254 0.3740510 0.5227496 0.5510233 0.6792920 0.7093200 0.7405745 0.8104432 0.8498786 0.9014950 0.9048010 0.9663856 0.9859645 1.0001092 1.0396168 1.1039202 1.2065124 1.2977298 1.3056085 1.3335473 1.3551198 1.3899150 1.4479197 1.4581984 1.4966405 1.5393072 1.5801323 1.6013436 1.6278435 1.6395484 1.6464512 1.7134319 1.7901321 1.9522081 1.9605711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1252.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 536.067 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.130 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.95238 0.85714 710 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591241 -3.6589413 -3.6525620 -3.6523828 -3.6475185 -3.6460818 -2.1717179 -2.1716293 -2.1712164 -2.1712150 -2.1711555 -2.1711471 -2.1706342 -2.1706066 -2.1699995 -2.1699520 -1.8244959 -0.6218708 -0.6074740 -0.6071723 -0.4803094 -0.4039179 0.0254303 0.0441977 0.0761333 0.0800325 0.0915262 0.1729014 0.1741012 0.2113341 0.2413508 0.2769042 0.2916404 0.3241265 0.3353282 0.3712180 0.5388000 0.5463307 0.6811095 0.6902451 0.7386011 0.8304640 0.8364977 0.8781102 0.9313164 0.9433088 0.9919559 1.0013907 1.0280783 1.0962549 1.2122192 1.2990006 1.3443463 1.3593293 1.3742696 1.4111906 1.4154343 1.4676407 1.4973053 1.5148109 1.5783961 1.5862800 1.6012186 1.6153359 1.6646664 1.6659975 1.7718599 1.9485449 1.9646104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1280.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 534.639 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.107 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.85714 0.90476 711 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6587921 -3.6587657 -3.6527477 -3.6527209 -3.6474596 -3.6461359 -2.1717502 -2.1716436 -2.1712563 -2.1712096 -2.1711909 -2.1711446 -2.1706953 -2.1706045 -2.1699950 -2.1699449 -1.8242893 -0.6202515 -0.6116262 -0.6063990 -0.4737296 -0.4010927 0.0325944 0.0469230 0.0765437 0.0774204 0.1001742 0.1620863 0.1677091 0.2087050 0.2361332 0.2584482 0.2788057 0.2902654 0.3669552 0.3769409 0.4997430 0.5512135 0.6850095 0.7299623 0.7484535 0.7847326 0.8877737 0.8922203 0.9221022 0.9705629 0.9895935 1.0007997 1.0588206 1.1198508 1.1954177 1.2690348 1.2776129 1.2970207 1.3221055 1.3586826 1.4295229 1.4556547 1.5366410 1.5638961 1.5925758 1.6305105 1.6595824 1.6792344 1.6801745 1.7718228 1.8200604 1.9480704 1.9570022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1198.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 520.469 Mflops Seclr4(Backtransform (CPU)) : 0.050 166.644 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.90476 0.90476 712 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6591055 -3.6587437 -3.6527629 -3.6524077 -3.6474931 -3.6461051 -2.1717505 -2.1716479 -2.1712296 -2.1712102 -2.1711790 -2.1711514 -2.1706694 -2.1706216 -2.1700016 -2.1699352 -1.8244032 -0.6212038 -0.6090282 -0.6071333 -0.4771497 -0.4029256 0.0289162 0.0452945 0.0744583 0.0808416 0.0950633 0.1680953 0.1713838 0.2105708 0.2391560 0.2660973 0.2931090 0.3070587 0.3455654 0.3710647 0.5207299 0.5448878 0.6890405 0.7103572 0.7500235 0.8052480 0.8553848 0.8753436 0.9323047 0.9698937 0.9811972 0.9991713 1.0379679 1.1091526 1.2061330 1.2692908 1.3049195 1.3487539 1.3589457 1.3962176 1.4234562 1.4778189 1.5009597 1.5344969 1.5589182 1.5993147 1.6337656 1.6422417 1.6749221 1.7155996 1.7982686 1.9536197 1.9662758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1227.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 532.328 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.80952 0.95238 713 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6585543 -3.6585096 -3.6530085 -3.6529654 -3.6474039 -3.6461887 -2.1717258 -2.1716144 -2.1712836 -2.1712311 -2.1712040 -2.1711451 -2.1706386 -2.1705863 -2.1699788 -2.1699397 -1.8241037 -0.6187825 -0.6148455 -0.6061278 -0.4676211 -0.3985384 0.0388896 0.0478080 0.0772966 0.0783124 0.1070882 0.1506143 0.1616443 0.2054842 0.2310516 0.2458963 0.2551738 0.2857951 0.3841782 0.3841996 0.4781413 0.5511347 0.6881320 0.7171024 0.7540300 0.7998803 0.8792562 0.9291087 0.9527365 0.9557763 1.0041107 1.0064641 1.0807297 1.1375229 1.1778605 1.2424355 1.2545123 1.2618242 1.2827449 1.3282140 1.4071442 1.4507562 1.5744443 1.5901260 1.6235161 1.6749456 1.6784629 1.7306749 1.7307707 1.8291888 1.8394846 1.9457045 1.9583768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1193.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 594.232 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.85714 0.95238 714 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6590127 -3.6584797 -3.6530297 -3.6525063 -3.6474520 -3.6461430 -2.1717534 -2.1716551 -2.1712563 -2.1712080 -2.1711939 -2.1711475 -2.1706739 -2.1706003 -2.1699972 -2.1699479 -1.8242577 -0.6200679 -0.6115808 -0.6069162 -0.4725779 -0.4008636 0.0339792 0.0465571 0.0739820 0.0812357 0.1005155 0.1599528 0.1670759 0.2088057 0.2355362 0.2536763 0.2825951 0.2913376 0.3607983 0.3759179 0.4977337 0.5445410 0.6942668 0.7329010 0.7590950 0.7785720 0.8776006 0.8930531 0.9367673 0.9660057 0.9936921 0.9999819 1.0537719 1.1257819 1.1934990 1.2448976 1.2620222 1.3227720 1.3332049 1.3679944 1.4229440 1.4615363 1.5316304 1.5639094 1.5688748 1.6274840 1.6645854 1.6796443 1.7051217 1.7797686 1.8259057 1.9551333 1.9585246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1307.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 539.791 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.107 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.90476 0.95238 715 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591775 -3.6584617 -3.6530444 -3.6523434 -3.6474691 -3.6461274 -2.1717767 -2.1716534 -2.1712355 -2.1712141 -2.1711872 -2.1711701 -2.1706743 -2.1706205 -2.1700058 -2.1699336 -1.8243108 -0.6205288 -0.6093440 -0.6082737 -0.4742367 -0.4017126 0.0323110 0.0457052 0.0727247 0.0838417 0.0973154 0.1627714 0.1689250 0.2101523 0.2371140 0.2560648 0.2932142 0.3046312 0.3402507 0.3726778 0.5097932 0.5354454 0.7132147 0.7151717 0.7663111 0.7868320 0.8591441 0.8763758 0.9489884 0.9703543 0.9836616 0.9977615 1.0377907 1.1236497 1.1978242 1.2428118 1.2630786 1.3521097 1.3840795 1.4009314 1.4065980 1.4973033 1.4994460 1.5229408 1.5348192 1.6099287 1.6519422 1.6641605 1.7114400 1.7483101 1.8216435 1.9573388 1.9778062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1183.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 525.990 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.76190 1.00000 716 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6582545 -3.6581906 -3.6533369 -3.6532725 -3.6473332 -3.6462549 -2.1717241 -2.1715739 -2.1712832 -2.1712350 -2.1712301 -2.1711557 -2.1706344 -2.1706303 -2.1700239 -2.1699307 -1.8238946 -0.6184000 -0.6171151 -0.6058226 -0.4603025 -0.3958281 0.0455031 0.0469688 0.0802574 0.0807388 0.1149901 0.1356348 0.1543711 0.2012521 0.2246779 0.2336563 0.2367731 0.2779719 0.3935502 0.4018657 0.4603696 0.5502324 0.6722991 0.7130469 0.7559230 0.8315948 0.8682491 0.9341139 0.9631833 0.9966872 1.0138312 1.0176573 1.1006177 1.1521661 1.1559710 1.2176029 1.2327464 1.2421683 1.2436145 1.3064956 1.3957442 1.4401967 1.6122244 1.6213327 1.6593476 1.6893913 1.7330620 1.7778198 1.7822033 1.8139041 1.9001778 1.9538752 1.9614203 1.9813979 1.9887188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1296.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 548.217 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.04762 0.80952 1.00000 717 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6588483 -3.6581554 -3.6533605 -3.6526791 -3.6473963 -3.6461948 -2.1717501 -2.1716275 -2.1712773 -2.1712221 -2.1712058 -2.1711447 -2.1706992 -2.1706262 -2.1699970 -2.1699645 -1.8240724 -0.6185889 -0.6147796 -0.6066334 -0.4666581 -0.3981347 0.0401764 0.0469207 0.0755393 0.0820389 0.1073358 0.1482078 0.1613726 0.2056688 0.2305552 0.2409425 0.2595951 0.2858649 0.3771411 0.3847791 0.4758546 0.5437709 0.6939134 0.7239688 0.7648563 0.7931988 0.8781255 0.9320329 0.9483378 0.9591983 1.0051700 1.0072261 1.0748790 1.1408786 1.1708978 1.2242496 1.2288500 1.2955917 1.3060459 1.3359136 1.4081596 1.4529389 1.5612308 1.5933992 1.6054496 1.6687047 1.6834250 1.7275735 1.7485535 1.8319603 1.8502832 1.9527047 1.9567284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1274.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 532.328 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.09524 0.85714 1.00000 718 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591739 -3.6581201 -3.6533888 -3.6523552 -3.6474292 -3.6461635 -2.1717573 -2.1716195 -2.1712196 -2.1712170 -2.1711978 -2.1711677 -2.1706667 -2.1706187 -2.1699975 -2.1699240 -1.8241660 -0.6194129 -0.6115114 -0.6083571 -0.4698639 -0.3994962 0.0373569 0.0457456 0.0729602 0.0858775 0.1018076 0.1539169 0.1651546 0.2087522 0.2337463 0.2449385 0.2861553 0.2902873 0.3483304 0.3785482 0.4894283 0.5306789 0.7164668 0.7439627 0.7627425 0.7812445 0.8640118 0.9058928 0.9527749 0.9542776 0.9974229 1.0067541 1.0444104 1.1361679 1.1770926 1.2261060 1.2276160 1.3412159 1.3673123 1.3933153 1.4136659 1.4726264 1.5260351 1.5287752 1.5541537 1.6277730 1.6732303 1.6920777 1.7452770 1.8109758 1.8397776 1.9565336 1.9742127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1263.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 568.847 Mflops Seclr4(Backtransform (CPU)) : 0.050 164.254 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.00000 1.00000 0.85714 719 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591059 -3.6591059 -3.6523977 -3.6523977 -3.6475362 -3.6460664 -2.1717237 -2.1716390 -2.1712217 -2.1712217 -2.1711518 -2.1711518 -2.1706417 -2.1706234 -2.1700107 -2.1699546 -1.8245597 -0.6223969 -0.6067938 -0.6067938 -0.4820987 -0.4049790 0.0233744 0.0430700 0.0787316 0.0787316 0.0886730 0.1759914 0.1759914 0.2117474 0.2428226 0.2870442 0.2925140 0.3316781 0.3316781 0.3681563 0.5507506 0.5507506 0.6682050 0.6806609 0.7302468 0.8156557 0.8631365 0.8945822 0.9184836 0.9184836 1.0006715 1.0006715 1.0184756 1.0861409 1.2176602 1.3561067 1.3561067 1.3817199 1.3831701 1.4125199 1.4125199 1.4374463 1.4814996 1.5323930 1.5741333 1.5741333 1.6027081 1.6135819 1.6224342 1.6224342 1.7480877 1.9427617 1.9628084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1333.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 547.032 Mflops Seclr4(Backtransform (CPU)) : 0.040 201.763 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.95238 0.90476 720 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6590704 -3.6590674 -3.6524366 -3.6524334 -3.6475258 -3.6460740 -2.1717183 -2.1716295 -2.1712028 -2.1711924 -2.1711504 -2.1711475 -2.1706322 -2.1706222 -2.1700048 -2.1699250 -1.8245277 -0.6222293 -0.6073721 -0.6067469 -0.4806505 -0.4050216 0.0248797 0.0434210 0.0782075 0.0783207 0.0903269 0.1744625 0.1750586 0.2114987 0.2420808 0.2819214 0.2955594 0.3239182 0.3376429 0.3646543 0.5426373 0.5507905 0.6728377 0.6868075 0.7364178 0.8259549 0.8455432 0.8889346 0.9153402 0.9409254 0.9944513 0.9982273 1.0245620 1.0905404 1.2164008 1.3381397 1.3473650 1.3702281 1.3726847 1.4040599 1.4189940 1.4656376 1.4790612 1.5365176 1.5754102 1.5832162 1.5986538 1.6121412 1.6160604 1.6514370 1.7580675 1.9439816 1.9655739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1302.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 510.840 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.130 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.90476 0.95238 721 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6589667 -3.6589532 -3.6525544 -3.6525416 -3.6475009 -3.6460976 -2.1717404 -2.1716303 -2.1712146 -2.1711925 -2.1711747 -2.1711459 -2.1706331 -2.1705835 -2.1699915 -2.1699258 -1.8244349 -0.6215088 -0.6090416 -0.6066111 -0.4777219 -0.4037756 0.0281507 0.0448108 0.0773729 0.0774850 0.0944671 0.1698376 0.1722544 0.2106044 0.2398395 0.2709313 0.2957102 0.3039465 0.3509109 0.3666353 0.5232869 0.5510307 0.6788617 0.7086078 0.7450347 0.8082122 0.8524577 0.8987723 0.9050094 0.9703909 0.9840897 0.9977644 1.0393620 1.1014938 1.2109240 1.3083776 1.3178455 1.3295670 1.3487233 1.3819982 1.4429891 1.4574231 1.5048766 1.5513585 1.5673287 1.5994637 1.6326579 1.6337949 1.6365665 1.7050332 1.7859505 1.9501426 1.9636361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1327.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 544.636 Mflops Seclr4(Backtransform (CPU)) : 0.040 201.173 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.95238 0.95238 722 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591240 -3.6589410 -3.6525620 -3.6523827 -3.6475173 -3.6460819 -2.1717133 -2.1716289 -2.1712021 -2.1711917 -2.1711542 -2.1711460 -2.1706299 -2.1706041 -2.1699952 -2.1699165 -1.8244959 -0.6220239 -0.6074707 -0.6071720 -0.4794400 -0.4048220 0.0262037 0.0437789 0.0761488 0.0800020 0.0915246 0.1729137 0.1740712 0.2113109 0.2413510 0.2769195 0.2972629 0.3240828 0.3354221 0.3631766 0.5388596 0.5466004 0.6804784 0.6899823 0.7427402 0.8345234 0.8352273 0.8737402 0.9344201 0.9441294 0.9901583 0.9967685 1.0282062 1.0952099 1.2152227 1.3096832 1.3421000 1.3702416 1.3741353 1.4066828 1.4074529 1.4780758 1.4905067 1.5299642 1.5552643 1.5841810 1.6140933 1.6162859 1.6468005 1.6545145 1.7684520 1.9459589 1.9683402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1404.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 554.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.904 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.00000 0.85714 1.00000 723 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6587918 -3.6587658 -3.6527480 -3.6527213 -3.6474606 -3.6461359 -2.1717507 -2.1716429 -2.1712492 -2.1712307 -2.1711954 -2.1711489 -2.1706974 -2.1706082 -2.1699955 -2.1699555 -1.8242893 -0.6203149 -0.6116217 -0.6063991 -0.4733714 -0.4014648 0.0329726 0.0466244 0.0766198 0.0774135 0.1001676 0.1620157 0.1677001 0.2086877 0.2361325 0.2584513 0.2788533 0.2923354 0.3669833 0.3737781 0.5001510 0.5512804 0.6846825 0.7295038 0.7511452 0.7822848 0.8891229 0.8918179 0.9213151 0.9698352 0.9921907 1.0002878 1.0592322 1.1178138 1.1993620 1.2817768 1.2836772 1.2860886 1.3173111 1.3530872 1.4280461 1.4540398 1.5404938 1.5660497 1.5917264 1.6272590 1.6608011 1.6771031 1.6788735 1.7707205 1.8172502 1.9490426 1.9568820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 543.505 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.941 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.04762 0.90476 1.00000 724 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6591058 -3.6587437 -3.6527629 -3.6524074 -3.6474928 -3.6461050 -2.1717505 -2.1716477 -2.1712356 -2.1711951 -2.1711800 -2.1711493 -2.1706678 -2.1706214 -2.1700022 -2.1699317 -1.8244032 -0.6212751 -0.6090253 -0.6071327 -0.4767443 -0.4033476 0.0293065 0.0450370 0.0744942 0.0808315 0.0950621 0.1680894 0.1713528 0.2105579 0.2391569 0.2661068 0.2958328 0.3069420 0.3455904 0.3672863 0.5209355 0.5450775 0.6887513 0.7099905 0.7526273 0.8032532 0.8583961 0.8726573 0.9330115 0.9719264 0.9804810 0.9967963 1.0382987 1.1080554 1.2088579 1.2766639 1.3001410 1.3538421 1.3552642 1.3948269 1.4218960 1.4764438 1.5079865 1.5375499 1.5458453 1.6001205 1.6391114 1.6431837 1.6671561 1.7117671 1.7965783 1.9524683 1.9679442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1355.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 569.253 Mflops Seclr4(Backtransform (CPU)) : 0.020 396.477 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 1.00000 1.00000 0.95238 725 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6591058 -3.6591058 -3.6523964 -3.6523964 -3.6475334 -3.6460661 -2.1717228 -2.1716282 -2.1711730 -2.1711730 -2.1711433 -2.1711433 -2.1706267 -2.1706188 -2.1700060 -2.1699143 -1.8245596 -0.6225582 -0.6067932 -0.6067932 -0.4811767 -0.4059365 0.0241598 0.0426925 0.0787015 0.0787015 0.0886853 0.1760168 0.1760168 0.2117181 0.2428297 0.2870438 0.2986440 0.3318017 0.3318017 0.3593945 0.5506537 0.5506537 0.6677119 0.6806943 0.7340865 0.8197123 0.8637822 0.8890266 0.9202995 0.9202995 0.9966152 0.9966152 1.0184313 1.0867009 1.2192328 1.3708477 1.3708477 1.3794172 1.3832739 1.4075128 1.4075128 1.4377583 1.4782780 1.5588593 1.5821791 1.5821791 1.5885015 1.5996673 1.5996673 1.6009159 1.7450253 1.9399992 1.9667371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1321.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 798.024 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.446 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 1.00000 726 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6590705 -3.6590674 -3.6524365 -3.6524332 -3.6475254 -3.6460741 -2.1717181 -2.1716306 -2.1711983 -2.1711745 -2.1711491 -2.1711482 -2.1706287 -2.1706235 -2.1700048 -2.1699132 -1.8245277 -0.6223088 -0.6073714 -0.6067467 -0.4801943 -0.4054957 0.0252768 0.0432143 0.0781941 0.0783154 0.0903270 0.1744588 0.1750663 0.2114849 0.2420806 0.2819250 0.2987957 0.3239226 0.3376979 0.3601610 0.5427088 0.5507546 0.6725906 0.6867019 0.7384598 0.8285182 0.8444374 0.8867960 0.9160050 0.9422560 0.9929476 0.9963124 1.0242990 1.0904235 1.2176344 1.3422801 1.3554479 1.3701239 1.3731435 1.4000922 1.4142946 1.4684996 1.4789276 1.5540489 1.5578922 1.5892436 1.6025186 1.6035157 1.6097112 1.6421453 1.7562331 1.9426385 1.9675859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 726 ===> TOTAL CPU TIME: 1.6 (INIT = 0.1 + K-POINTS = 1.6) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.1 + K-POINTS = 0.2) Maximum WALL clock time: 282.376915931702 Maximum CPU time: 2611.76000000000