LaFePO 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 4 0.13351 0.00000 0.00000 0.00000 0.13351 0.00000 0.00000 0.00000 0.06217 7.49008 0.00000 0.00000 0.00000 7.49008 0.00000 0.00000 0.00000 16.08577 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.541617E+00 0.835900E-01 0.110569E+00 0.338111E+00 0.148553E-01 3 3 3 1 0.628064E+00 0.185249E+00 -0.797021E-01 -0.329807E+00 0.128991E-01 2 2 2 2 0.177355E+00 -0.163309E+00 -0.590985E+00 -0.540649E+00 0.629466E+00 0 0 0 3 0.808379E+00 0.875792E+00 -0.582167E-01 -0.301038E+00 0.368529E-02 0 0 0 4 0.926202E+00 0.147345E+01 -0.395645E-01 -0.270630E+00 0.135071E-02 0 0 0 5 0.102149E+01 0.210934E+01 -0.301213E-01 -0.250509E+00 0.668183E-03 0 0 0 6 0.110555E+01 0.279246E+01 -0.241627E-01 -0.235017E+00 0.378351E-03 0 0 0 7 0.118224E+01 0.352297E+01 -0.200250E-01 -0.222365E+00 0.232899E-03 0 0 0 8 0.125349E+01 0.429934E+01 -0.169830E-01 -0.211688E+00 0.152073E-03 0 0 0 9 0.132043E+01 0.511969E+01 -0.146573E-01 -0.202481E+00 0.103841E-03 0 0 0 10 0.138385E+01 0.598218E+01 -0.128267E-01 -0.194416E+00 0.734706E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.555764E-01 0.954869E-01 0.100836E+00 -0.651241E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.85861 4.20587 0.00000 LO COEFFICIENT: l,A,B,C 1 0.74515 5.87189 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08737 0.00000 0.98740 LO COEFFICIENT: l,A,B,C 2 0.97281 0.29194 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 :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 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 0.572740E+00 -0.113279E+00 -0.146155E+00 -0.398991E+00 0.196960E-01 2 2 2 1 -0.559780E+00 0.204791E+00 0.144929E+00 0.384808E+00 0.197679E-01 1 1 1 2 0.729891E+00 0.298550E+00 -0.110746E+00 -0.381079E+00 0.123786E-01 0 0 0 3 0.958458E+00 0.111410E+01 -0.549598E-01 -0.319582E+00 0.219855E-02 0 0 0 4 0.110064E+01 0.192419E+01 -0.378969E-01 -0.288912E+00 0.858095E-03 0 0 0 5 0.121705E+01 0.279071E+01 -0.287954E-01 -0.267383E+00 0.425841E-03 0 0 0 6 0.131950E+01 0.372086E+01 -0.230292E-01 -0.250654E+00 0.240103E-03 0 0 0 7 0.141266E+01 0.471435E+01 -0.190369E-01 -0.236987E+00 0.147086E-03 0 0 0 8 0.149898E+01 0.576913E+01 -0.161130E-01 -0.225474E+00 0.956416E-04 0 0 0 9 0.157991E+01 0.688282E+01 -0.138853E-01 -0.215566E+00 0.650881E-04 0 0 0 10 0.165646E+01 0.805300E+01 -0.121367E-01 -0.206902E+00 0.459286E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.392058E+00 -0.536929E+00 0.984931E+00 0.242559E-01 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.87623 3.43370 0.00000 LO COEFFICIENT: l,A,B,C 0 1.97483 0.00000 -2.88493 LO COEFFICIENT: l,A,B,C 1 0.87878 3.39425 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 2 = 66 :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.225674E+00 0.276400E+00 0.421141E+00 0.508408E+00 0.220955E+00 1 1 1 1 0.304321E+00 -0.229185E+00 -0.391039E+00 -0.465073E+00 0.213150E+00 0 0 0 2 0.819458E+00 0.627517E+00 -0.755967E-01 -0.339954E+00 0.538262E-02 0 0 0 3 0.968274E+00 0.127811E+01 -0.481678E-01 -0.302289E+00 0.171602E-02 0 0 0 4 0.108520E+01 0.198862E+01 -0.353564E-01 -0.277773E+00 0.779645E-03 0 0 0 5 0.118727E+01 0.276803E+01 -0.276425E-01 -0.259111E+00 0.415117E-03 0 0 0 6 0.127983E+01 0.361429E+01 -0.224631E-01 -0.244017E+00 0.243599E-03 0 0 0 7 0.136541E+01 0.452391E+01 -0.187546E-01 -0.231392E+00 0.153038E-03 0 0 0 8 0.144553E+01 0.549344E+01 -0.159798E-01 -0.220591E+00 0.101216E-03 0 0 0 9 0.152118E+01 0.651973E+01 -0.138347E-01 -0.211198E+00 0.697130E-04 0 0 0 10 0.159308E+01 0.760002E+01 -0.121335E-01 -0.202923E+00 0.496258E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.228442E+00 0.616484E+00 0.862149E+00 0.237813E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96971 0.51963 0.00000 LO COEFFICIENT: l,A,B,C 0 0.52134 0.00000 0.51502 LO COEFFICIENT: l,A,B,C 1 0.94110 0.73240 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 3 = 52 :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.209473E+00 -0.324342E+00 -0.283009E+00 -0.433635E+00 0.111045E+00 4 4 4 1 -0.251398E+00 0.398681E+00 0.227302E+00 0.366035E+00 0.712377E-01 3 3 3 2 0.524094E+00 -0.271021E-02 -0.119684E+00 -0.347877E+00 0.188065E-01 2 2 2 3 0.432622E+00 0.171276E+00 -0.367419E+00 -0.567678E+00 0.286073E+00 0 0 0 4 0.834325E+00 0.111687E+01 -0.495646E-01 -0.285245E+00 0.264024E-02 0 0 0 5 0.947772E+00 0.176492E+01 -0.342614E-01 -0.256489E+00 0.100972E-02 0 0 0 6 0.103882E+01 0.243503E+01 -0.263979E-01 -0.237672E+00 0.513945E-03 0 0 0 7 0.111854E+01 0.314009E+01 -0.214024E-01 -0.223342E+00 0.298479E-03 0 0 0 8 0.119094E+01 0.388286E+01 -0.179074E-01 -0.211711E+00 0.187994E-03 0 0 0 9 0.125803E+01 0.466351E+01 -0.153171E-01 -0.201922E+00 0.125317E-03 0 0 0 10 0.132099E+01 0.548135E+01 -0.133202E-01 -0.193487E+00 0.871779E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.354472E+00 -0.732200E+00 0.738370E+00 0.223820E+00 0 5 0 1 -0.988192E-01 0.606934E+00 0.983655E+00 0.480445E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97090 0.71863 0.00000 LO COEFFICIENT: l,A,B,C 0 0.67087 0.00000 0.39645 LO COEFFICIENT: l,A,B,C 1 0.95908 1.06076 0.00000 LO COEFFICIENT: l,A,B,C 1 0.63665 0.00000 -1.61965 LO COEFFICIENT: l,A,B,C 2 0.85730 3.75409 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 4 = 66 CPTIME ATPAR = 0.1 R-MT= 2.2800000 2.0200000 2.0800000 2.3400000 FRACTIONAL VOLUME WITHIN MT= 0.0550146 0.0382585 0.0417699 0.0594731 ONE/UNIT CELL VOLUME= 0.110811477E-02 LATTICE CONSTANTS ARE: 7.49008 7.49008 16.08577 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.03284 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.02213 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.02213 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.01841 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.01841 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01279 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01279 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01279 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01279 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01279 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01279 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01279 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01279 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.03542 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.03542 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.03542 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.03542 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.03542 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.03542 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.03542 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.03542 K= 0 0 -3 IND= 2 1. WAVE= 0 0 3 TAUP= 1.00000 WARPING= -0.00641 2. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= -0.00641 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00070 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00070 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00070 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00070 K= -1 -1 -1 IND= 8 Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2904.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1472.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 619.661 Mflops Seclr4(Backtransform (CPU)) : 0.030 764.084 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1015 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3187387 -3.3187387 -3.3136332 -3.3136332 -3.3050734 -3.3039261 -1.6914088 -1.6739682 -0.7677998 -0.6601835 -0.5030907 -0.5030907 -0.4784124 -0.4680652 -0.4680652 -0.3797343 -0.2203680 -0.1125811 0.2689984 0.3084789 0.3147582 0.3306991 0.3306991 0.3433937 0.3433937 0.3572923 0.4007526 0.4063391 0.4063391 0.4522567 0.4522567 0.5169447 0.5502327 0.5808633 0.5849667 0.5849667 0.6050021 0.7368006 0.7876940 0.8006174 0.8006174 0.8124891 0.8750151 0.8802320 0.8894124 0.8894124 0.8989176 0.8989176 0.9007445 0.9023677 0.9107508 0.9107508 0.9147570 0.9195414 0.9241137 0.9241137 0.9551463 0.9735011 1.0001512 1.0323932 1.0558390 1.0891866 1.1239780 1.1239780 1.1248314 1.1299978 1.1299978 1.2249220 1.2981516 1.2981516 1.3101978 1.3895773 1.4508931 1.4508931 1.4801713 1.5033861 1.5182809 1.5731122 1.6779127 1.6779127 1.7018810 1.7509914 1.7509914 1.9063302 1.9477145 1.9477145 1.9626276 1.9909824 1.9909824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1031 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1031 128 allocate hpanel 1.0 MB dimensions 1031 128 allocate spanelus 1.0 MB dimensions 1031 128 allocate slen 1.0 MB dimensions 1031 128 allocate x2 1.0 MB dimensions 1031 128 allocate legendre 13.1 MB dimensions 1031 13 128 allocate al,bl (row) 0.3 MB dimensions 1031 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1031 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4058.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2548.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 874.980 Mflops Seclr4(Backtransform (CPU)) : 0.060 394.181 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 1031 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3187414 -3.3187414 -3.3136333 -3.3136333 -3.3050734 -3.3039285 -1.6914080 -1.6739692 -0.7677872 -0.6601935 -0.5030915 -0.5030915 -0.4787134 -0.4680656 -0.4680656 -0.3791403 -0.2208791 -0.1123410 0.2675853 0.3087672 0.3146753 0.3291731 0.3291731 0.3454844 0.3454844 0.3586529 0.4007511 0.4054682 0.4054682 0.4525610 0.4525610 0.5173032 0.5502249 0.5818305 0.5849928 0.5849928 0.6049916 0.7343909 0.7859834 0.7999523 0.7999523 0.8134175 0.8743789 0.8801774 0.8901555 0.8901555 0.8986125 0.8986125 0.8999009 0.9031336 0.9104381 0.9104381 0.9158088 0.9199117 0.9233991 0.9233991 0.9549328 0.9729087 1.0014839 1.0274322 1.0558981 1.0967011 1.1215136 1.1215136 1.1217515 1.1332000 1.1332000 1.2199967 1.2953594 1.2953594 1.3070069 1.3970198 1.4534689 1.4534689 1.4801803 1.5029161 1.5059275 1.5910226 1.6778079 1.6778079 1.7016137 1.7493058 1.7493058 1.9056944 1.9457739 1.9457739 1.9530745 1.9931981 1.9931981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2276.515 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1476.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 377.453 Mflops Seclr4(Backtransform (CPU)) : 0.050 472.100 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 4.8 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 1030 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3187415 -3.3187415 -3.3136325 -3.3136325 -3.3050706 -3.3039312 -1.6914061 -1.6739717 -0.7677555 -0.6601936 -0.5030931 -0.5030931 -0.4795202 -0.4680635 -0.4680635 -0.3775201 -0.2222784 -0.1116889 0.2640188 0.3094159 0.3144578 0.3262419 0.3262419 0.3501082 0.3501082 0.3622468 0.4007556 0.4030170 0.4030170 0.4533721 0.4533721 0.5183532 0.5502036 0.5846169 0.5850743 0.5850743 0.6049917 0.7279637 0.7820779 0.7982096 0.7982096 0.8154982 0.8732139 0.8805202 0.8920992 0.8920992 0.8995042 0.8995042 0.9001727 0.9038297 0.9102399 0.9102399 0.9178252 0.9227957 0.9227957 0.9233831 0.9543816 0.9737845 1.0057256 1.0172854 1.0564644 1.1136844 1.1146365 1.1181771 1.1181771 1.1389940 1.1389940 1.2069952 1.2881201 1.2881201 1.2976848 1.4157178 1.4603777 1.4603777 1.4804741 1.4893621 1.5019652 1.6241371 1.6782880 1.6782880 1.7014877 1.7444094 1.7444094 1.9047612 1.9312997 1.9431984 1.9431984 1.9967064 1.9967064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1976.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1524.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 497.652 Mflops Seclr4(Backtransform (CPU)) : 0.060 387.329 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3187421 -3.3187421 -3.3136298 -3.3136298 -3.3050681 -3.3039332 -1.6914028 -1.6739751 -0.7677061 -0.6601935 -0.5030955 -0.5030955 -0.4805933 -0.4680592 -0.4680592 -0.3753106 -0.2242010 -0.1108131 0.2596473 0.3100741 0.3141700 0.3234356 0.3234356 0.3555857 0.3555857 0.3668643 0.3993749 0.3993749 0.4007764 0.4544211 0.4544211 0.5198245 0.5501919 0.5851910 0.5851910 0.5888516 0.6049937 0.7190607 0.7774510 0.7959246 0.7959246 0.8177154 0.8723977 0.8804465 0.8945157 0.8945157 0.9008791 0.9010783 0.9010783 0.9052107 0.9102972 0.9102972 0.9198168 0.9222263 0.9222263 0.9277227 0.9536037 0.9752013 1.0071453 1.0138880 1.0572869 1.1032696 1.1154759 1.1154759 1.1374066 1.1453379 1.1453379 1.1893048 1.2786492 1.2786492 1.2828722 1.4329806 1.4693154 1.4693154 1.4806452 1.4875392 1.5007076 1.6501233 1.6793212 1.6793212 1.7084817 1.7370343 1.7370343 1.9035100 1.9075951 1.9437608 1.9437608 1.9969753 1.9969753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) 70 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) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3272.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.470 437.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 778.411 Mflops Seclr4(Backtransform (CPU)) : 0.050 468.441 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 4.5 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 1026 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3187421 -3.3187421 -3.3136301 -3.3136301 -3.3050685 -3.3039334 -1.6913997 -1.6739787 -0.7676587 -0.6601934 -0.5030979 -0.5030979 -0.4816346 -0.4680562 -0.4680562 -0.3731006 -0.2261383 -0.1099541 0.2556917 0.3105668 0.3138848 0.3212642 0.3212642 0.3610912 0.3610912 0.3712052 0.3951439 0.3951439 0.4007763 0.4553751 0.4553751 0.5213263 0.5501546 0.5852994 0.5852994 0.5936522 0.6049955 0.7098474 0.7731836 0.7937286 0.7937286 0.8195190 0.8720665 0.8803617 0.8964911 0.8964911 0.9011980 0.9023509 0.9023509 0.9057741 0.9105077 0.9105077 0.9206718 0.9206718 0.9215268 0.9305093 0.9528193 0.9775351 0.9981439 1.0253705 1.0580287 1.0930665 1.1135218 1.1135218 1.1513015 1.1513015 1.1625827 1.1704954 1.2635993 1.2691541 1.2691541 1.4355992 1.4778614 1.4778614 1.4808440 1.4993588 1.5103079 1.6481741 1.6809779 1.6809779 1.7284835 1.7284835 1.7359251 1.8879357 1.9024049 1.9484122 1.9484122 1.9920199 1.9920199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1694.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 638.244 Mflops Seclr4(Backtransform (CPU)) : 0.060 391.681 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3187418 -3.3187418 -3.3136288 -3.3136288 -3.3050678 -3.3039334 -1.6913971 -1.6739811 -0.7676232 -0.6601921 -0.5030991 -0.5030991 -0.4823769 -0.4680537 -0.4680537 -0.3714788 -0.2275677 -0.1093350 0.2530045 0.3108613 0.3136807 0.3199103 0.3199103 0.3656848 0.3656848 0.3742359 0.3912894 0.3912894 0.4007770 0.4560469 0.4560469 0.5224420 0.5501360 0.5853852 0.5853852 0.5976721 0.6049982 0.7027786 0.7702775 0.7921848 0.7921848 0.8209132 0.8720216 0.8802963 0.8979904 0.8979904 0.9015240 0.9034751 0.9034751 0.9062895 0.9115529 0.9115529 0.9189865 0.9189865 0.9236586 0.9313350 0.9522427 0.9808175 0.9916780 1.0373619 1.0585816 1.0849207 1.1123829 1.1123829 1.1551755 1.1558011 1.1558011 1.1886361 1.2411688 1.2621286 1.2621286 1.4327819 1.4810247 1.4840146 1.4840146 1.4983571 1.5440106 1.6271626 1.6831535 1.6831535 1.7212293 1.7212293 1.7689829 1.8742905 1.9018307 1.9564759 1.9564759 1.9817745 1.9833207 1.9833207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1034 allocate HS 8.2 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1034 128 allocate hpanel 1.0 MB dimensions 1034 128 allocate spanelus 1.0 MB dimensions 1034 128 allocate slen 1.0 MB dimensions 1034 128 allocate x2 1.0 MB dimensions 1034 128 allocate legendre 13.1 MB dimensions 1034 13 128 allocate al,bl (row) 0.3 MB dimensions 1034 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1034 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3685.024 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1675.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1052.864 Mflops Seclr4(Backtransform (CPU)) : 0.110 218.691 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 1034 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3187435 -3.3187435 -3.3136288 -3.3136288 -3.3050685 -3.3039356 -1.6913962 -1.6739820 -0.7676104 -0.6601935 -0.5030999 -0.5030999 -0.4826454 -0.4680528 -0.4680528 -0.3708854 -0.2280940 -0.1091105 0.2520578 0.3109583 0.3136021 0.3194502 0.3194502 0.3676426 0.3676426 0.3753142 0.3895561 0.3895561 0.4007799 0.4562820 0.4562820 0.5228536 0.5501233 0.5854109 0.5854109 0.5992734 0.6049734 0.7000931 0.7691906 0.7916234 0.7916234 0.8212241 0.8720404 0.8798894 0.8984032 0.8984032 0.9016280 0.9034578 0.9034578 0.9063963 0.9120655 0.9120655 0.9180869 0.9180869 0.9249321 0.9311997 0.9520003 0.9842814 0.9864842 1.0431884 1.0587740 1.0813077 1.1119824 1.1119824 1.1489979 1.1574471 1.1574471 1.2097620 1.2211429 1.2594591 1.2594591 1.4314625 1.4810176 1.4862241 1.4862241 1.4979780 1.5664490 1.6089042 1.6842800 1.6842800 1.7181380 1.7181380 1.7849315 1.8682535 1.9015565 1.9627100 1.9627100 1.9689821 1.9764665 1.9764665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1679.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1165.939 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.529 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.03704 0.00000 8 MATRIX SIZE 1019 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3187250 -3.3187213 -3.3136519 -3.3136503 -3.3050694 -3.3039302 -1.6912899 -1.6739630 -0.7679089 -0.6619650 -0.5029179 -0.5019067 -0.4779562 -0.4691151 -0.4681200 -0.3787078 -0.2200613 -0.1125715 0.2697799 0.3078937 0.3152314 0.3303949 0.3309388 0.3433220 0.3441272 0.3583679 0.4012731 0.4050665 0.4057769 0.4515072 0.4524190 0.5169612 0.5496510 0.5810267 0.5822527 0.5825878 0.6079027 0.7371477 0.7887171 0.7894857 0.7998164 0.8216263 0.8753809 0.8806431 0.8886659 0.8891651 0.8979104 0.8986757 0.9004851 0.9038298 0.9107955 0.9115001 0.9157272 0.9198807 0.9232686 0.9247567 0.9566398 0.9739349 1.0009150 1.0334986 1.0521286 1.0870747 1.1214364 1.1255748 1.1282376 1.1285495 1.1290868 1.2307520 1.2964849 1.2976210 1.3097130 1.3930975 1.4453276 1.4471487 1.4851008 1.5037432 1.5178498 1.5717172 1.6718263 1.6801802 1.7170730 1.7474815 1.7557390 1.9048079 1.9420161 1.9476820 1.9650384 1.9920312 1.9959493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 725.612 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.907 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.03704 0.08333 9 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187243 -3.3187220 -3.3136503 -3.3136495 -3.3050684 -3.3039310 -1.6912892 -1.6739639 -0.7678968 -0.6619638 -0.5029185 -0.5019178 -0.4782454 -0.4690996 -0.4681193 -0.3781367 -0.2205564 -0.1123397 0.2683861 0.3082581 0.3151510 0.3289795 0.3294187 0.3454066 0.3460281 0.3597193 0.4012410 0.4042337 0.4049676 0.4518177 0.4527098 0.5173237 0.5496479 0.5819804 0.5822764 0.5826220 0.6079122 0.7347885 0.7835882 0.7936343 0.7991556 0.8215808 0.8749142 0.8807352 0.8893372 0.8899991 0.8980091 0.8987874 0.9004858 0.9041581 0.9107469 0.9111657 0.9166847 0.9207464 0.9233604 0.9247425 0.9563027 0.9742878 1.0021871 1.0286307 1.0525384 1.0934284 1.1189310 1.1234755 1.1242086 1.1324606 1.1332565 1.2257960 1.2938002 1.2954015 1.3066058 1.4000345 1.4475258 1.4495628 1.4854603 1.5034647 1.5061685 1.5899877 1.6720247 1.6803590 1.7162676 1.7459380 1.7539557 1.9045452 1.9401999 1.9459087 1.9559383 1.9940867 1.9973947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1602.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 795.364 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.098 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.6, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.03704 0.16667 10 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187247 -3.3187240 -3.3136499 -3.3136482 -3.3050654 -3.3039351 -1.6912872 -1.6739663 -0.7678648 -0.6619673 -0.5029202 -0.5019497 -0.4790171 -0.4690630 -0.4681173 -0.3765791 -0.2219126 -0.1117131 0.2648552 0.3090844 0.3149273 0.3261593 0.3265070 0.3499695 0.3502956 0.3632909 0.4009229 0.4018749 0.4028838 0.4526141 0.4534691 0.5183138 0.5496323 0.5823364 0.5827150 0.5847219 0.6079383 0.7283802 0.7776505 0.7966290 0.7973931 0.8214988 0.8739697 0.8808174 0.8912667 0.8920656 0.8987801 0.8993210 0.9005344 0.9046222 0.9103141 0.9107309 0.9184512 0.9219676 0.9227662 0.9264674 0.9553287 0.9748181 1.0062021 1.0187130 1.0536893 1.1041554 1.1114624 1.1206565 1.1262845 1.1379891 1.1386863 1.2129460 1.2866042 1.2891879 1.2974841 1.4172678 1.4526026 1.4556716 1.4861800 1.4923055 1.5029575 1.6239387 1.6732127 1.6807944 1.7139015 1.7413305 1.7487476 1.9036892 1.9339120 1.9381075 1.9431265 1.9970366 1.9997919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1636.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 917.236 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.928 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.03704 0.25000 11 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187262 -3.3187246 -3.3136498 -3.3136480 -3.3050641 -3.3039369 -1.6912840 -1.6739698 -0.7678176 -0.6619708 -0.5029226 -0.5019959 -0.4800337 -0.4690223 -0.4681145 -0.3744534 -0.2237755 -0.1108710 0.2605325 0.3099362 0.3146340 0.3233987 0.3237266 0.3553662 0.3554039 0.3678911 0.3983689 0.3985041 0.4017345 0.4536297 0.4544384 0.5197214 0.5496000 0.5824241 0.5828403 0.5888426 0.6079757 0.7196423 0.7719181 0.7950827 0.7979981 0.8216389 0.8732441 0.8806741 0.8937695 0.8944797 0.9003305 0.9003447 0.9011218 0.9055406 0.9103430 0.9104181 0.9195538 0.9217131 0.9219867 0.9299615 0.9539856 0.9760716 1.0080896 1.0143435 1.0553079 1.1003849 1.1079818 1.1177582 1.1421248 1.1441155 1.1444486 1.1960257 1.2772224 1.2804470 1.2829666 1.4324170 1.4585211 1.4631947 1.4866569 1.4951143 1.5029431 1.6519382 1.6785155 1.6818486 1.7136513 1.7342597 1.7409081 1.9026703 1.9094676 1.9385230 1.9434195 1.9966737 1.9988958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4487.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1495.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1087.768 Mflops Seclr4(Backtransform (CPU)) : 0.120 194.803 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.03704 0.33333 12 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187261 -3.3187245 -3.3136490 -3.3136478 -3.3050641 -3.3039370 -1.6912808 -1.6739732 -0.7677710 -0.6619706 -0.5029249 -0.5020445 -0.4810102 -0.4689887 -0.4681114 -0.3723253 -0.2256524 -0.1100442 0.2566307 0.3106004 0.3143448 0.3212328 0.3215775 0.3605559 0.3607757 0.3722417 0.3942981 0.3945108 0.4015934 0.4545745 0.4553423 0.5211594 0.5495655 0.5825085 0.5829670 0.5935044 0.6080163 0.7107400 0.7671085 0.7928726 0.7981345 0.8220965 0.8729158 0.8806823 0.8961105 0.8965746 0.9008891 0.9020136 0.9025682 0.9061931 0.9102774 0.9106350 0.9195178 0.9204246 0.9226100 0.9325891 0.9526191 0.9784778 0.9993971 1.0251777 1.0569803 1.0902391 1.1065540 1.1155353 1.1496183 1.1498948 1.1648223 1.1792028 1.2640689 1.2679150 1.2715945 1.4333996 1.4679376 1.4702195 1.4861691 1.5042388 1.5187938 1.6515070 1.6836669 1.6854811 1.7236966 1.7320093 1.7359568 1.8873690 1.9020711 1.9434097 1.9477337 1.9912736 1.9929226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4539.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1602.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 631.622 Mflops Seclr4(Backtransform (CPU)) : 0.110 216.581 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.03704 0.41667 13 MATRIX SIZE 1029 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187269 -3.3187251 -3.3136489 -3.3136459 -3.3050642 -3.3039381 -1.6912784 -1.6739757 -0.7677368 -0.6619699 -0.5029262 -0.5020823 -0.4817029 -0.4689676 -0.4681084 -0.3707638 -0.2270372 -0.1094484 0.2539796 0.3110125 0.3141344 0.3198664 0.3202372 0.3648098 0.3652627 0.3753332 0.3905926 0.3907852 0.4015657 0.4552351 0.4559732 0.5222275 0.5495438 0.5825731 0.5830571 0.5973735 0.6080359 0.7039522 0.7639114 0.7913023 0.7977806 0.8226094 0.8728307 0.8803064 0.8974287 0.8980281 0.9013509 0.9033347 0.9034267 0.9065520 0.9106964 0.9116679 0.9183578 0.9188474 0.9239676 0.9334062 0.9515792 0.9818626 0.9923270 1.0367357 1.0582488 1.0818234 1.1045111 1.1140884 1.1539889 1.1540532 1.1643265 1.1909785 1.2420556 1.2610065 1.2650437 1.4301829 1.4750090 1.4757197 1.4841439 1.5062500 1.5523849 1.6312517 1.6858412 1.6870035 1.7174135 1.7244911 1.7677901 1.8694143 1.9017385 1.9512221 1.9554091 1.9822333 1.9828671 1.9937659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1621.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 649.551 Mflops Seclr4(Backtransform (CPU)) : 0.120 198.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.03704 0.50000 14 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3187260 -3.3187242 -3.3136488 -3.3136459 -3.3050644 -3.3039372 -1.6912776 -1.6739767 -0.7677244 -0.6619701 -0.5029268 -0.5020967 -0.4819517 -0.4689605 -0.4681075 -0.3701908 -0.2275469 -0.1092320 0.2530453 0.3111521 0.3140573 0.3194000 0.3197837 0.3666144 0.3671909 0.3764793 0.3889291 0.3891112 0.4015602 0.4554720 0.4561932 0.5226219 0.5495342 0.5825904 0.5830922 0.5989092 0.6080569 0.7013813 0.7627848 0.7907453 0.7975778 0.8227207 0.8728323 0.8803039 0.8979023 0.8984661 0.9015527 0.9034485 0.9039664 0.9067039 0.9113621 0.9124898 0.9175948 0.9182177 0.9245772 0.9334138 0.9512084 0.9856259 0.9870770 1.0424773 1.0587254 1.0779475 1.1034820 1.1135782 1.1555455 1.1571369 1.1578993 1.2112630 1.2226062 1.2584691 1.2626147 1.4288154 1.4774389 1.4787655 1.4821936 1.5072091 1.5764863 1.6114019 1.6869264 1.6878525 1.7143448 1.7213918 1.7848762 1.8600559 1.9015675 1.9562860 1.9614526 1.9754964 1.9759192 1.9842583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5947.773 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1726.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1286.005 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.07407 0.00000 15 MATRIX SIZE 1023 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3186776 -3.3186709 -3.3137057 -3.3137008 -3.3050572 -3.3039423 -1.6909370 -1.6739497 -0.7682305 -0.6670256 -0.5024035 -0.4986490 -0.4765686 -0.4719881 -0.4682863 -0.3759379 -0.2191084 -0.1125481 0.2720977 0.3063476 0.3167437 0.3296944 0.3316523 0.3431241 0.3459704 0.3613629 0.4013333 0.4028039 0.4041246 0.4493396 0.4529534 0.5169454 0.5479190 0.5762669 0.5764281 0.5814793 0.6142646 0.7377930 0.7709303 0.7945263 0.7974349 0.8318990 0.8760359 0.8818044 0.8869595 0.8885576 0.8958892 0.8980057 0.9001781 0.9058372 0.9107945 0.9138209 0.9168779 0.9214974 0.9221956 0.9286020 0.9606020 0.9761664 1.0028839 1.0366610 1.0434364 1.0817059 1.1161288 1.1177429 1.1244048 1.1376642 1.1384667 1.2447354 1.2918672 1.2964282 1.3080998 1.4025644 1.4314909 1.4395822 1.4962895 1.5050744 1.5147796 1.5682672 1.6695037 1.6871053 1.7374115 1.7457540 1.7695709 1.9008614 1.9283645 1.9478116 1.9739428 1.9952069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1706.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 916.095 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.439 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.07407 0.08333 16 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186781 -3.3186699 -3.3137052 -3.3136993 -3.3050563 -3.3039426 -1.6909363 -1.6739506 -0.7682194 -0.6670240 -0.5024038 -0.4986934 -0.4768309 -0.4719277 -0.4682848 -0.3754296 -0.2195576 -0.1123431 0.2707414 0.3068865 0.3166534 0.3285314 0.3301476 0.3451716 0.3473632 0.3627103 0.4005882 0.4021840 0.4039515 0.4496278 0.4531991 0.5172705 0.5479181 0.5763095 0.5764440 0.5823799 0.6142969 0.7353814 0.7692893 0.7961536 0.7967758 0.8316075 0.8759824 0.8817815 0.8874332 0.8895583 0.8962224 0.8982055 0.9005861 0.9058582 0.9108295 0.9132129 0.9177838 0.9218524 0.9222013 0.9296921 0.9598845 0.9766141 1.0038930 1.0323156 1.0444294 1.0851947 1.1126525 1.1210089 1.1241960 1.1389320 1.1389787 1.2394295 1.2892831 1.2956915 1.3052536 1.4078634 1.4331049 1.4417219 1.4965756 1.5051073 1.5053435 1.5862805 1.6699802 1.6873780 1.7353300 1.7449258 1.7674380 1.9009033 1.9266373 1.9460946 1.9652723 1.9966054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5128.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1631.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 776.137 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.125 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.07407 0.16667 17 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186783 -3.3186718 -3.3137047 -3.3136995 -3.3050539 -3.3039464 -1.6909343 -1.6739529 -0.7681897 -0.6670277 -0.5024057 -0.4988179 -0.4775038 -0.4717934 -0.4682833 -0.3740412 -0.2207878 -0.1117889 0.2673255 0.3081421 0.3164036 0.3260148 0.3272979 0.3495814 0.3506859 0.3662500 0.3984708 0.4000525 0.4038158 0.4503751 0.4538325 0.5181354 0.5478971 0.5764252 0.5764751 0.5849523 0.6143756 0.7290760 0.7652531 0.7949762 0.7996447 0.8307386 0.8757143 0.8813972 0.8891170 0.8919280 0.8970045 0.8986747 0.9005310 0.9057846 0.9103263 0.9121910 0.9186765 0.9218094 0.9222536 0.9323781 0.9578174 0.9772345 1.0068635 1.0236127 1.0470487 1.0897687 1.1049610 1.1233978 1.1305177 1.1405272 1.1425259 1.2264516 1.2823686 1.2919996 1.2969329 1.4209037 1.4360516 1.4472228 1.4961287 1.4964233 1.5070122 1.6214516 1.6712592 1.6880856 1.7305076 1.7403975 1.7613480 1.9007930 1.9233155 1.9431278 1.9441559 1.9979736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 656.995 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.07407 0.25000 18 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186771 -3.3186723 -3.3137046 -3.3136988 -3.3050523 -3.3039472 -1.6909312 -1.6739563 -0.7681461 -0.6670264 -0.5024081 -0.4989956 -0.4783493 -0.4716577 -0.4682802 -0.3721431 -0.2224774 -0.1110427 0.2631705 0.3095149 0.3160775 0.3233785 0.3245964 0.3547514 0.3548466 0.3707762 0.3953254 0.3967346 0.4037838 0.4513338 0.4546495 0.5193716 0.5478588 0.5765309 0.5765843 0.5887676 0.6144939 0.7209622 0.7602733 0.7926155 0.8032999 0.8293383 0.8753619 0.8813903 0.8918356 0.8945749 0.8986203 0.8998295 0.9011909 0.9064398 0.9106383 0.9113787 0.9190997 0.9212746 0.9227996 0.9356577 0.9550156 0.9790129 1.0087590 1.0184708 1.0507160 1.0896829 1.0962398 1.1219942 1.1431844 1.1434184 1.1508639 1.2104692 1.2734170 1.2829441 1.2858951 1.4296299 1.4408937 1.4541912 1.4940602 1.5058678 1.5110578 1.6565223 1.6758080 1.6894594 1.7254510 1.7305091 1.7524113 1.9006825 1.9106509 1.9309690 1.9427819 1.9959748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4011.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1569.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 659.487 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.564 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.07407 0.33333 19 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186777 -3.3186728 -3.3137052 -3.3136995 -3.3050523 -3.3039484 -1.6909281 -1.6739597 -0.7681029 -0.6670272 -0.5024104 -0.4991824 -0.4791305 -0.4715563 -0.4682773 -0.3702408 -0.2241793 -0.1103093 0.2594304 0.3106621 0.3157569 0.3211975 0.3225133 0.3591244 0.3598899 0.3750549 0.3916728 0.3928543 0.4037778 0.4522292 0.4554121 0.5206285 0.5478206 0.5765752 0.5767460 0.5929961 0.6146059 0.7130399 0.7556115 0.7903491 0.8060168 0.8278919 0.8751167 0.8809358 0.8945216 0.8966279 0.9004746 0.9005654 0.9023167 0.9068906 0.9105413 0.9110149 0.9185022 0.9204244 0.9233669 0.9379372 0.9520988 0.9814649 1.0021998 1.0255855 1.0544983 1.0820819 1.0923152 1.1201802 1.1463208 1.1496933 1.1691940 1.1958804 1.2646068 1.2653982 1.2785468 1.4265761 1.4504576 1.4610382 1.4905727 1.5161554 1.5331628 1.6618129 1.6915009 1.6925646 1.7183970 1.7322002 1.7425321 1.8840647 1.9014186 1.9357401 1.9461156 1.9891005 1.9962060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4070.758 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1665.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 701.183 Mflops Seclr4(Backtransform (CPU)) : 0.120 197.473 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.07407 0.41667 20 MATRIX SIZE 1032 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186788 -3.3186726 -3.3137069 -3.3136981 -3.3050523 -3.3039487 -1.6909258 -1.6739622 -0.7680715 -0.6670301 -0.5024118 -0.4993252 -0.4796697 -0.4714974 -0.4682753 -0.3688433 -0.2254343 -0.1097802 0.2568928 0.3114380 0.3155263 0.3197509 0.3212158 0.3626452 0.3641182 0.3781646 0.3883552 0.3893544 0.4037779 0.4528515 0.4559389 0.5215609 0.5477889 0.5766154 0.5768620 0.5964235 0.6146906 0.7071956 0.7523235 0.7887310 0.8075267 0.8269450 0.8749756 0.8807239 0.8961846 0.8979678 0.9010447 0.9029560 0.9029735 0.9069727 0.9098366 0.9121726 0.9172465 0.9188992 0.9239212 0.9388588 0.9498893 0.9845823 0.9953490 1.0354844 1.0573464 1.0734382 1.0900333 1.1186131 1.1489613 1.1540573 1.1768919 1.1985833 1.2447273 1.2581103 1.2732262 1.4228289 1.4569029 1.4664947 1.4870407 1.5203977 1.5690122 1.6433908 1.6937771 1.6956943 1.7090526 1.7342917 1.7633874 1.8574987 1.9018530 1.9443708 1.9527018 1.9795402 1.9880341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1752.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 664.449 Mflops Seclr4(Backtransform (CPU)) : 0.030 783.781 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.07407 0.50000 21 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3186784 -3.3186722 -3.3137065 -3.3136973 -3.3050522 -3.3039483 -1.6909249 -1.6739631 -0.7680599 -0.6670291 -0.5024122 -0.4993784 -0.4798606 -0.4714778 -0.4682738 -0.3683302 -0.2258958 -0.1095879 0.2560003 0.3117224 0.3154432 0.3192355 0.3207769 0.3641078 0.3659062 0.3793873 0.3868432 0.3878068 0.4037857 0.4530745 0.4561339 0.5219068 0.5477786 0.5766311 0.5769062 0.5977687 0.6147274 0.7050294 0.7511552 0.7881593 0.8080408 0.8265888 0.8749505 0.8807622 0.8967803 0.8986472 0.9012215 0.9032679 0.9042120 0.9070339 0.9097875 0.9131684 0.9168498 0.9181711 0.9243751 0.9390377 0.9490744 0.9886080 0.9902088 1.0407675 1.0584537 1.0691352 1.0889959 1.1180090 1.1500363 1.1561740 1.1734091 1.2154447 1.2269877 1.2557286 1.2713358 1.4214723 1.4591435 1.4688685 1.4853394 1.5220730 1.5987541 1.6186080 1.6949261 1.6980411 1.7038971 1.7309283 1.7843391 1.8409478 1.9021084 1.9491058 1.9579272 1.9733105 1.9851182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 683.450 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.074 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.11111 0.00000 22 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3185991 -3.3185846 -3.3137952 -3.3137826 -3.3050354 -3.3039609 -1.6903610 -1.6739363 -0.7687469 -0.6746829 -0.5015591 -0.4940796 -0.4760296 -0.4741789 -0.4685688 -0.3721828 -0.2174139 -0.1125336 0.2758357 0.3043833 0.3193170 0.3289931 0.3328367 0.3428660 0.3481554 0.3657777 0.3954438 0.4014887 0.4052068 0.4459477 0.4539645 0.5167393 0.5450575 0.5678522 0.5696122 0.5820926 0.6218913 0.7379233 0.7525476 0.7935848 0.8015099 0.8400290 0.8760776 0.8839746 0.8858751 0.8874644 0.8936653 0.8972128 0.9005999 0.9071183 0.9111658 0.9167779 0.9179449 0.9209544 0.9237792 0.9368431 0.9661023 0.9804135 1.0050797 1.0331985 1.0415757 1.0738000 1.1087392 1.1146238 1.1179772 1.1497876 1.1505820 1.2612353 1.2853933 1.2953969 1.3048867 1.4142536 1.4150795 1.4310656 1.5079850 1.5085608 1.5105364 1.5642297 1.6760596 1.6984556 1.7219238 1.7797662 1.7912639 1.8961501 1.9125266 1.9486354 1.9895554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 653.779 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.902 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.11111 0.08333 23 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185993 -3.3185837 -3.3137961 -3.3137827 -3.3050353 -3.3039609 -1.6903603 -1.6739371 -0.7687368 -0.6746809 -0.5015597 -0.4941811 -0.4760475 -0.4742557 -0.4685676 -0.3717614 -0.2177916 -0.1123696 0.2745504 0.3051112 0.3191970 0.3281374 0.3313497 0.3448508 0.3488990 0.3671670 0.3947950 0.4003481 0.4056270 0.4461941 0.4541574 0.5169939 0.5450465 0.5679008 0.5696152 0.5828993 0.6219478 0.7350128 0.7526653 0.7929039 0.8027662 0.8396223 0.8763886 0.8832946 0.8859430 0.8888802 0.8942383 0.8973483 0.9008516 0.9070065 0.9110478 0.9159847 0.9184781 0.9210266 0.9239302 0.9379395 0.9647471 0.9809073 1.0055296 1.0349180 1.0386230 1.0741001 1.1047762 1.1185099 1.1203703 1.1499122 1.1507490 1.2548493 1.2829870 1.2966945 1.3027283 1.4145455 1.4186407 1.4331016 1.5026996 1.5063687 1.5128672 1.5805490 1.6766579 1.6988476 1.7208557 1.7775613 1.7886564 1.8966330 1.9106153 1.9470081 1.9807521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 647.150 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.672 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.11111 0.16667 24 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185994 -3.3185839 -3.3137962 -3.3137834 -3.3050342 -3.3039639 -1.6903585 -1.6739394 -0.7687117 -0.6746828 -0.5015615 -0.4944605 -0.4761003 -0.4744539 -0.4685660 -0.3706093 -0.2188260 -0.1119256 0.2713455 0.3068424 0.3188759 0.3260638 0.3286038 0.3490329 0.3509263 0.3707153 0.3929682 0.3976887 0.4062511 0.4468445 0.4546643 0.5176827 0.5450159 0.5680323 0.5696256 0.5851574 0.6221003 0.7286159 0.7514449 0.7910794 0.8059811 0.8384921 0.8770691 0.8824674 0.8865639 0.8918083 0.8950361 0.8977904 0.9008767 0.9065867 0.9106414 0.9146113 0.9188646 0.9208858 0.9241906 0.9404520 0.9611533 0.9817262 1.0067408 1.0323525 1.0394300 1.0740380 1.0968430 1.1198966 1.1324952 1.1480915 1.1538188 1.2409959 1.2765957 1.2935380 1.2987918 1.4167456 1.4243900 1.4384055 1.5013416 1.5034320 1.5177724 1.6148007 1.6779698 1.6999903 1.7181490 1.7693676 1.7813362 1.8976677 1.9066383 1.9439260 1.9587790 1.9999024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6017.815 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1747.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 1002.969 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.11111 0.25000 25 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185997 -3.3185867 -3.3137970 -3.3137838 -3.3050328 -3.3039663 -1.6903555 -1.6739427 -0.7686737 -0.6746889 -0.5015641 -0.4948489 -0.4761825 -0.4746980 -0.4685638 -0.3690323 -0.2202465 -0.1113271 0.2674872 0.3088424 0.3184635 0.3236079 0.3260332 0.3538099 0.3538475 0.3751023 0.3902750 0.3942101 0.4067061 0.4476840 0.4553213 0.5186498 0.5449774 0.5682228 0.5696462 0.5884316 0.6223137 0.7216442 0.7481486 0.7886652 0.8100956 0.8365803 0.8775703 0.8818616 0.8886428 0.8947292 0.8962264 0.8989261 0.9009188 0.9067273 0.9109706 0.9132434 0.9187632 0.9204514 0.9242068 0.9432306 0.9563835 0.9828418 1.0074195 1.0278900 1.0454254 1.0727680 1.0874584 1.1217755 1.1451082 1.1456749 1.1612243 1.2253776 1.2682675 1.2826666 1.2942949 1.4169043 1.4299138 1.4452961 1.4996513 1.5173385 1.5242880 1.6542134 1.6797034 1.7018350 1.7151122 1.7531421 1.7708238 1.8975609 1.9000144 1.9380363 1.9426437 1.9951622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5158.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1719.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1024.309 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.946 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.11111 0.33333 26 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185985 -3.3185865 -3.3137981 -3.3137839 -3.3050325 -3.3039664 -1.6903526 -1.6739460 -0.7686359 -0.6746884 -0.5015664 -0.4952425 -0.4762769 -0.4749094 -0.4685610 -0.3674499 -0.2216762 -0.1107367 0.2640366 0.3106836 0.3180742 0.3213388 0.3240606 0.3570002 0.3586025 0.3791142 0.3872232 0.3904263 0.4069986 0.4484760 0.4559392 0.5196487 0.5449336 0.5684170 0.5696676 0.5919415 0.6225362 0.7157438 0.7439663 0.7863367 0.8141887 0.8341046 0.8777213 0.8814434 0.8918236 0.8968881 0.8979246 0.9002142 0.9017834 0.9069107 0.9115248 0.9117648 0.9183958 0.9202063 0.9243848 0.9452575 0.9515918 0.9853344 1.0045821 1.0296341 1.0514980 1.0689361 1.0801092 1.1233615 1.1434029 1.1514535 1.1761686 1.2119589 1.2602138 1.2672935 1.2891566 1.4142289 1.4351192 1.4521699 1.4954904 1.5311833 1.5481062 1.6777649 1.6858153 1.7043171 1.7207285 1.7323773 1.7594857 1.8753860 1.9007345 1.9352063 1.9445397 1.9865903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5173.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1752.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1042.085 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.945 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.11111 0.41667 27 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185985 -3.3185861 -3.3137982 -3.3137824 -3.3050327 -3.3039665 -1.6903503 -1.6739484 -0.7686081 -0.6746899 -0.5015674 -0.4955344 -0.4763545 -0.4750448 -0.4685588 -0.3662864 -0.2227296 -0.1103100 0.2616995 0.3121024 0.3178052 0.3196108 0.3228350 0.3597027 0.3624657 0.3818723 0.3846012 0.3871390 0.4071589 0.4490333 0.4563730 0.5203905 0.5449071 0.5685628 0.5696835 0.5946811 0.6227034 0.7118534 0.7405272 0.7846890 0.8173337 0.8318790 0.8776950 0.8813153 0.8943167 0.8982593 0.9003584 0.9008380 0.9023551 0.9064520 0.9106131 0.9130351 0.9178724 0.9195949 0.9244181 0.9462393 0.9478522 0.9882220 1.0000351 1.0356076 1.0560447 1.0625626 1.0766627 1.1240917 1.1420697 1.1540899 1.1876301 1.2099514 1.2488934 1.2544113 1.2855355 1.4114899 1.4389638 1.4575486 1.4918487 1.5365352 1.5865171 1.6620967 1.6891497 1.7068585 1.7165497 1.7503273 1.7551889 1.8432448 1.9022983 1.9413618 1.9494197 1.9765448 1.9946047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5173.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1724.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1392.787 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.945 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.11111 0.50000 28 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3185976 -3.3185861 -3.3137992 -3.3137832 -3.3050326 -3.3039665 -1.6903494 -1.6739493 -0.7685980 -0.6746891 -0.5015681 -0.4956414 -0.4763842 -0.4750905 -0.4685586 -0.3658597 -0.2231168 -0.1101547 0.2608776 0.3126961 0.3177131 0.3189037 0.3224201 0.3608249 0.3640743 0.3828725 0.3834870 0.3857193 0.4072016 0.4492272 0.4565228 0.5206674 0.5448870 0.5686175 0.5696901 0.5957250 0.6227679 0.7104983 0.7391912 0.7840859 0.8186544 0.8308331 0.8776694 0.8812372 0.8950964 0.8986669 0.9009448 0.9021156 0.9026075 0.9055479 0.9102823 0.9141356 0.9175591 0.9190064 0.9244641 0.9464131 0.9464775 0.9903922 0.9972427 1.0393552 1.0577227 1.0588340 1.0756682 1.1242360 1.1417160 1.1549457 1.1878286 1.2215203 1.2337509 1.2523070 1.2842562 1.4104464 1.4403732 1.4596755 1.4902622 1.5385129 1.6247634 1.6291237 1.6896136 1.7080290 1.7125605 1.7466483 1.7826372 1.8184529 1.9029844 1.9446117 1.9532341 1.9709487 1.9943988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 974.991 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.362 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.14815 0.00000 29 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3184903 -3.3184656 -3.3139213 -3.3138988 -3.3050082 -3.3039866 -1.6895801 -1.6739356 -0.7694260 -0.6841142 -0.5004058 -0.4891646 -0.4805125 -0.4706520 -0.4689787 -0.3683269 -0.2148321 -0.1125759 0.2807249 0.3024770 0.3228156 0.3286040 0.3344735 0.3426172 0.3500918 0.3710409 0.3880806 0.3980034 0.4082095 0.4417144 0.4555017 0.5160817 0.5410834 0.5591375 0.5623852 0.5826252 0.6300403 0.7349581 0.7369997 0.7883518 0.8088208 0.8461265 0.8750427 0.8853903 0.8860598 0.8862582 0.8911902 0.8959532 0.9008729 0.9068917 0.9113297 0.9156964 0.9202069 0.9220451 0.9274216 0.9460971 0.9721873 0.9862798 1.0050346 1.0232615 1.0473548 1.0629674 1.1088138 1.1098604 1.1143598 1.1612176 1.1652168 1.2761641 1.2789074 1.2948378 1.2994149 1.3970266 1.4223699 1.4271080 1.5022921 1.5127190 1.5263325 1.5613076 1.6885000 1.7022101 1.7138564 1.8167056 1.8194122 1.8923913 1.8975253 1.9507029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 874.290 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.062 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.14815 0.08333 30 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184900 -3.3184647 -3.3139221 -3.3138994 -3.3050078 -3.3039861 -1.6895795 -1.6739364 -0.7694175 -0.6841135 -0.5004063 -0.4893450 -0.4804101 -0.4707196 -0.4689779 -0.3680021 -0.2151205 -0.1124617 0.2795586 0.3033333 0.3226248 0.3281041 0.3330037 0.3445320 0.3501210 0.3725532 0.3874953 0.3969877 0.4086237 0.4418888 0.4556671 0.5162679 0.5410735 0.5591919 0.5623795 0.5832735 0.6301325 0.7298979 0.7403753 0.7876762 0.8098675 0.8458228 0.8753796 0.8842939 0.8853665 0.8887243 0.8919425 0.8963312 0.9008756 0.9067395 0.9112651 0.9156271 0.9200675 0.9216619 0.9273591 0.9470305 0.9700227 0.9864609 1.0052387 1.0258752 1.0463671 1.0615779 1.1014641 1.1105730 1.1234635 1.1600540 1.1658577 1.2673269 1.2767330 1.2959978 1.3017262 1.3971711 1.4243415 1.4266773 1.5021243 1.5118361 1.5279723 1.5746149 1.6879839 1.7032332 1.7145371 1.8135003 1.8162118 1.8927992 1.8958697 1.9492463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 1001.158 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.054 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.6, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.14815 0.16667 31 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184906 -3.3184654 -3.3139240 -3.3139000 -3.3050073 -3.3039895 -1.6895778 -1.6739386 -0.7693975 -0.6841170 -0.5004078 -0.4898225 -0.4801442 -0.4709049 -0.4689761 -0.3671144 -0.2159105 -0.1121520 0.2767012 0.3054025 0.3221344 0.3266399 0.3304039 0.3484128 0.3506809 0.3762361 0.3858641 0.3944049 0.4095048 0.4423556 0.4561007 0.5167473 0.5410412 0.5593272 0.5623668 0.5850587 0.6303863 0.7238558 0.7416719 0.7858678 0.8127076 0.8445812 0.8764607 0.8828956 0.8852288 0.8918984 0.8925765 0.8967612 0.9009318 0.9061660 0.9108954 0.9150129 0.9199739 0.9206300 0.9274674 0.9490856 0.9645762 0.9865627 1.0056870 1.0324298 1.0433633 1.0587679 1.0917377 1.1125082 1.1367646 1.1567222 1.1679672 1.2521375 1.2709859 1.2904689 1.3062209 1.3974116 1.4257679 1.4295714 1.5092637 1.5095553 1.5328994 1.6056374 1.6863258 1.7058659 1.7161149 1.8018613 1.8074770 1.8903639 1.8958055 1.9461045 1.9766218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1612.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1161.339 Mflops Seclr4(Backtransform (CPU)) : 0.100 231.589 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.14815 0.25000 32 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184900 -3.3184672 -3.3139242 -3.3139005 -3.3050062 -3.3039911 -1.6895750 -1.6739417 -0.7693660 -0.6841243 -0.5004103 -0.4904433 -0.4798060 -0.4711571 -0.4689742 -0.3658980 -0.2169946 -0.1117329 0.2733152 0.3079229 0.3215474 0.3244673 0.3280185 0.3521996 0.3528059 0.3803021 0.3837548 0.3909881 0.4103781 0.4429696 0.4566688 0.5174288 0.5410013 0.5595293 0.5623649 0.5875545 0.6307466 0.7191121 0.7397576 0.7834580 0.8168424 0.8424538 0.8782185 0.8822593 0.8857997 0.8937328 0.8952173 0.8981531 0.9008537 0.9060479 0.9112634 0.9142309 0.9197833 0.9199230 0.9273626 0.9514051 0.9579197 0.9871344 1.0061549 1.0400085 1.0406091 1.0564472 1.0818021 1.1156780 1.1487470 1.1515863 1.1735781 1.2366780 1.2635732 1.2815885 1.3056999 1.3973929 1.4253144 1.4365014 1.5056273 1.5305153 1.5399983 1.6433925 1.6854197 1.7092168 1.7185774 1.7798217 1.7952729 1.8830337 1.8981350 1.9439499 1.9527542 1.9951554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4487.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1538.415 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 632.535 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.615 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.14815 0.33333 33 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184899 -3.3184672 -3.3139242 -3.3139003 -3.3050052 -3.3039917 -1.6895721 -1.6739448 -0.7693346 -0.6841274 -0.5004124 -0.4910352 -0.4794891 -0.4714101 -0.4689717 -0.3646775 -0.2180849 -0.1113183 0.2703056 0.3104684 0.3209769 0.3220583 0.3262023 0.3543611 0.3570961 0.3800775 0.3851251 0.3873495 0.4110445 0.4435539 0.4572068 0.5181391 0.5409575 0.5597476 0.5623590 0.5900875 0.6311128 0.7166265 0.7355411 0.7811180 0.8214705 0.8394585 0.8796684 0.8819519 0.8881783 0.8948044 0.8971210 0.8999615 0.9012667 0.9056058 0.9123905 0.9131595 0.9191145 0.9198664 0.9273506 0.9514090 0.9532253 0.9883440 1.0057319 1.0385120 1.0483741 1.0548103 1.0733285 1.1199288 1.1452240 1.1537894 1.1859261 1.2239518 1.2564105 1.2694158 1.3028848 1.3968684 1.4256769 1.4434897 1.5014907 1.5475426 1.5628683 1.6712323 1.6925832 1.7143826 1.7216623 1.7517041 1.7823410 1.8627910 1.9007566 1.9422378 1.9441961 1.9848939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6017.815 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1747.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1203.563 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.946 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.14815 0.41667 34 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184891 -3.3184673 -3.3139246 -3.3138998 -3.3050055 -3.3039917 -1.6895699 -1.6739471 -0.7693117 -0.6841298 -0.5004135 -0.4914534 -0.4792667 -0.4715963 -0.4689702 -0.3637809 -0.2188875 -0.1110173 0.2682696 0.3127866 0.3195194 0.3208351 0.3250769 0.3563940 0.3605457 0.3778643 0.3842694 0.3876175 0.4114446 0.4439687 0.4575832 0.5186716 0.5409272 0.5599052 0.5623527 0.5919576 0.6313870 0.7165015 0.7307370 0.7794362 0.8258535 0.8361206 0.8801918 0.8816175 0.8914237 0.8959670 0.8981464 0.9008367 0.9015643 0.9043447 0.9120772 0.9142547 0.9187401 0.9197429 0.9270493 0.9462750 0.9541842 0.9896803 1.0046323 1.0393057 1.0530755 1.0539920 1.0680035 1.1251578 1.1382356 1.1541085 1.1976894 1.2205360 1.2513053 1.2540436 1.3008472 1.3960740 1.4263743 1.4488398 1.4979802 1.5533748 1.6019219 1.6723723 1.6866984 1.7246287 1.7304535 1.7466583 1.7720540 1.8294628 1.9030885 1.9417798 1.9468023 1.9748236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1052.688 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.715 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.14815 0.50000 35 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3184885 -3.3184672 -3.3139246 -3.3138998 -3.3050053 -3.3039917 -1.6895692 -1.6739479 -0.7693034 -0.6841286 -0.5004140 -0.4916033 -0.4791864 -0.4716650 -0.4689694 -0.3634520 -0.2191824 -0.1109078 0.2675536 0.3140496 0.3182738 0.3206843 0.3246967 0.3572672 0.3619686 0.3769031 0.3829678 0.3885273 0.4115807 0.4441167 0.4577171 0.5188678 0.5409141 0.5599650 0.5623547 0.5926467 0.6314921 0.7171352 0.7283069 0.7788319 0.8285367 0.8337727 0.8803228 0.8815652 0.8930246 0.8968638 0.8987294 0.9009771 0.9017764 0.9032321 0.9118109 0.9154975 0.9186212 0.9197673 0.9269900 0.9442582 0.9544514 0.9905317 1.0038382 1.0401757 1.0520612 1.0560768 1.0663132 1.1308772 1.1318906 1.1537744 1.1996943 1.2285126 1.2416271 1.2494663 1.3002324 1.3956852 1.4267177 1.4509062 1.4965475 1.5556353 1.6369312 1.6505788 1.6789104 1.7260033 1.7278585 1.7679584 1.7802688 1.7968437 1.9040296 1.9420653 1.9489322 1.9701701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 990.009 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.569 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.18519 0.00000 36 MATRIX SIZE 1013 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3183517 -3.3183155 -3.3140805 -3.3140462 -3.3049721 -3.3040185 -1.6886186 -1.6739641 -0.7702127 -0.6945505 -0.4989696 -0.4848280 -0.4847802 -0.4695279 -0.4658621 -0.3651616 -0.2111950 -0.1127586 0.2862347 0.3007817 0.3270561 0.3287192 0.3365446 0.3424596 0.3516041 0.3752602 0.3817932 0.3938572 0.4112392 0.4373803 0.4575078 0.5147838 0.5361088 0.5513435 0.5548840 0.5827207 0.6384280 0.7192203 0.7348477 0.7819359 0.8153387 0.8508628 0.8737969 0.8850892 0.8858319 0.8887126 0.8887925 0.8951783 0.9011621 0.9053460 0.9115531 0.9147596 0.9197628 0.9249686 0.9329602 0.9545440 0.9783533 0.9929674 1.0007819 1.0146038 1.0502514 1.0556047 1.1008628 1.1177454 1.1179690 1.1676786 1.1844504 1.2748281 1.2859824 1.2918088 1.2949108 1.3822814 1.4135774 1.4353542 1.4996137 1.5196991 1.5428991 1.5610902 1.6802234 1.7041171 1.7332308 1.8525728 1.8545373 1.8848841 1.8905502 1.9546074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 908.028 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.935 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.18519 0.08333 37 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183517 -3.3183155 -3.3140816 -3.3140467 -3.3049735 -3.3040188 -1.6886181 -1.6739649 -0.7702077 -0.6945530 -0.4989701 -0.4854195 -0.4842800 -0.4695273 -0.4658731 -0.3649321 -0.2113866 -0.1126963 0.2852649 0.3016513 0.3265389 0.3288405 0.3350741 0.3443178 0.3508603 0.3767445 0.3814694 0.3929184 0.4117619 0.4374293 0.4576633 0.5148932 0.5360969 0.5513830 0.5548717 0.5831439 0.6385679 0.7174086 0.7360648 0.7812991 0.8161088 0.8505318 0.8738552 0.8841922 0.8856108 0.8890753 0.8903228 0.8954931 0.9012519 0.9051684 0.9116235 0.9145909 0.9197340 0.9244070 0.9328693 0.9552590 0.9750474 0.9918425 1.0019450 1.0183906 1.0484363 1.0552165 1.1016164 1.1062917 1.1304029 1.1663174 1.1844626 1.2729374 1.2740209 1.2890040 1.3065335 1.3813035 1.4155012 1.4318873 1.5054745 1.5188306 1.5446757 1.5706780 1.6789567 1.7066024 1.7340717 1.8488255 1.8500064 1.8823276 1.8920789 1.9533498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 852.660 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.516 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.18519 0.16667 38 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183510 -3.3183147 -3.3140819 -3.3140467 -3.3049728 -3.3040193 -1.6886164 -1.6739669 -0.7701912 -0.6945550 -0.4989718 -0.4860803 -0.4838669 -0.4695253 -0.4659014 -0.3643045 -0.2119107 -0.1125259 0.2829560 0.3037866 0.3256335 0.3283289 0.3326692 0.3478557 0.3498382 0.3780507 0.3825993 0.3904703 0.4130114 0.4375532 0.4580881 0.5152057 0.5360612 0.5515119 0.5548445 0.5842927 0.6389615 0.7141992 0.7375415 0.7795764 0.8185553 0.8494239 0.8747148 0.8829087 0.8853393 0.8901434 0.8931017 0.8961852 0.9013323 0.9049683 0.9113255 0.9144587 0.9198241 0.9227436 0.9329042 0.9570954 0.9677630 0.9902668 1.0043099 1.0268364 1.0453611 1.0533237 1.0954070 1.1037648 1.1435113 1.1623467 1.1848503 1.2579231 1.2679003 1.2852826 1.3161606 1.3794484 1.4206914 1.4264747 1.5162982 1.5205786 1.5496009 1.5964848 1.6767071 1.7127669 1.7362344 1.8337667 1.8386203 1.8784681 1.8952386 1.9504071 1.9937497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 909.686 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.337 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.18519 0.25000 39 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183509 -3.3183157 -3.3140823 -3.3140471 -3.3049719 -3.3040228 -1.6886138 -1.6739698 -0.7701679 -0.6945606 -0.4989738 -0.4867207 -0.4835655 -0.4695229 -0.4659384 -0.3634458 -0.2126304 -0.1122950 0.2802677 0.3065247 0.3247209 0.3265869 0.3305265 0.3500343 0.3517615 0.3760649 0.3867474 0.3871998 0.4144291 0.4376995 0.4586412 0.5156346 0.5360191 0.5516979 0.5548083 0.5857914 0.6395094 0.7122569 0.7368478 0.7772477 0.8222113 0.8474158 0.8764556 0.8820440 0.8851235 0.8910235 0.8953694 0.8976173 0.9011518 0.9043103 0.9117512 0.9142173 0.9198176 0.9209111 0.9327216 0.9590862 0.9594623 0.9890081 1.0059598 1.0363743 1.0431893 1.0504372 1.0853891 1.1072447 1.1537390 1.1562597 1.1882232 1.2425941 1.2612624 1.2798493 1.3195155 1.3782115 1.4233324 1.4276339 1.5125977 1.5437901 1.5565517 1.6304290 1.6765669 1.7197653 1.7392551 1.8061031 1.8245362 1.8708774 1.8988820 1.9475091 1.9666308 1.9968502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1154.561 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.687 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.6, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.18519 0.33333 40 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183507 -3.3183172 -3.3140833 -3.3140478 -3.3049714 -3.3040236 -1.6886112 -1.6739727 -0.7701445 -0.6945690 -0.4989757 -0.4872592 -0.4833639 -0.4695215 -0.4659748 -0.3625849 -0.2133535 -0.1120662 0.2778838 0.3095647 0.3230149 0.3248031 0.3289143 0.3514835 0.3555357 0.3732790 0.3837558 0.3906819 0.4156439 0.4378360 0.4591651 0.5160805 0.5359672 0.5518946 0.5547761 0.5871822 0.6400698 0.7127752 0.7334942 0.7749593 0.8265883 0.8442365 0.8793596 0.8818045 0.8852420 0.8919251 0.8968687 0.8997838 0.9010484 0.9033709 0.9132627 0.9138154 0.9190150 0.9197884 0.9325864 0.9517389 0.9606223 0.9882170 1.0062459 1.0428988 1.0448051 1.0481127 1.0771153 1.1122959 1.1487434 1.1562815 1.1982026 1.2304490 1.2549008 1.2718268 1.3190295 1.3778377 1.4220127 1.4346782 1.5085253 1.5641110 1.5747728 1.6566051 1.6895377 1.7244545 1.7430640 1.7732921 1.8100858 1.8510065 1.9021403 1.9460082 1.9488141 1.9853480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1551.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 670.172 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.306 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.9, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.18519 0.41667 41 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183507 -3.3183173 -3.3140835 -3.3140468 -3.3049705 -3.3040237 -1.6886091 -1.6739748 -0.7701264 -0.6945743 -0.4989772 -0.4876184 -0.4832495 -0.4695203 -0.4659998 -0.3619529 -0.2138852 -0.1118994 0.2762704 0.3127707 0.3198766 0.3242587 0.3279185 0.3532669 0.3585592 0.3707802 0.3808919 0.3933307 0.4164412 0.4379327 0.4595345 0.5164237 0.5359336 0.5520428 0.5547512 0.5881235 0.6404897 0.7158352 0.7283175 0.7733005 0.8311713 0.8405000 0.8815234 0.8819683 0.8869983 0.8919006 0.8978510 0.9008750 0.9012250 0.9017921 0.9134470 0.9153012 0.9179408 0.9198002 0.9325974 0.9458675 0.9613893 0.9882132 1.0056719 1.0437981 1.0472377 1.0505882 1.0716582 1.1183076 1.1408952 1.1542278 1.2075106 1.2281258 1.2503341 1.2601572 1.3182710 1.3777156 1.4214194 1.4400364 1.5051499 1.5699695 1.6089767 1.6641817 1.7075979 1.7266762 1.7466720 1.7556134 1.7987321 1.8184975 1.9046270 1.9400497 1.9462025 1.9758683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1636.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1082.752 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.535 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.18519 0.50000 42 MATRIX SIZE 1026 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3183512 -3.3183174 -3.3140836 -3.3140470 -3.3049710 -3.3040239 -1.6886084 -1.6739756 -0.7701202 -0.6945772 -0.4989779 -0.4877452 -0.4832128 -0.4695198 -0.4660088 -0.3617215 -0.2140803 -0.1118386 0.2757008 0.3153875 0.3172048 0.3241170 0.3275825 0.3541174 0.3597969 0.3697052 0.3796993 0.3942552 0.4167182 0.4379602 0.4596687 0.5165519 0.5359197 0.5520964 0.5547408 0.5884497 0.6406446 0.7191514 0.7242128 0.7726923 0.8345521 0.8373028 0.8814058 0.8825348 0.8896561 0.8905540 0.8981842 0.9008347 0.9008429 0.9013245 0.9130812 0.9163564 0.9176217 0.9196912 0.9324350 0.9434363 0.9615379 0.9882284 1.0052974 1.0442929 1.0470990 1.0526352 1.0696615 1.1221032 1.1363956 1.1528945 1.2084189 1.2355059 1.2486752 1.2503468 1.3181046 1.3776943 1.4212170 1.4420648 1.5037905 1.5721746 1.6283005 1.6732556 1.6856877 1.7371697 1.7482346 1.7782749 1.7823069 1.7942344 1.9055998 1.9370674 1.9467877 1.9719087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 904.836 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.22222 0.00000 43 MATRIX SIZE 1017 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3181829 -3.3181362 -3.3142713 -3.3142233 -3.3049323 -3.3040576 -1.6875067 -1.6740414 -0.7710325 -0.7053565 -0.4972854 -0.4885383 -0.4814371 -0.4702293 -0.4598847 -0.3632894 -0.2063610 -0.1132099 0.2913056 0.2991217 0.3295792 0.3317981 0.3390260 0.3424758 0.3529664 0.3708805 0.3853102 0.3892487 0.4129045 0.4345128 0.4597264 0.5127266 0.5302511 0.5449780 0.5471255 0.5818784 0.6468983 0.7061560 0.7316007 0.7745446 0.8206536 0.8543326 0.8729585 0.8838272 0.8859732 0.8861747 0.8906640 0.8949304 0.9014142 0.9027633 0.9118154 0.9134142 0.9199559 0.9262697 0.9390625 0.9613512 0.9841426 0.9929683 0.9985985 1.0073854 1.0381623 1.0670756 1.0917422 1.1239454 1.1336154 1.1680450 1.2080675 1.2751561 1.2782753 1.2925106 1.2954086 1.3720972 1.4047518 1.4381521 1.5026920 1.5286150 1.5596714 1.5622408 1.6587658 1.7213208 1.7560061 1.8731475 1.8892783 1.8901428 1.8906833 1.9607551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 858.099 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.062 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.22222 0.08333 44 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181840 -3.3181364 -3.3142705 -3.3142226 -3.3049326 -3.3040573 -1.6875059 -1.6740422 -0.7710283 -0.7053580 -0.4972858 -0.4884663 -0.4815842 -0.4702288 -0.4598752 -0.3631451 -0.2064588 -0.1131943 0.2906777 0.2998376 0.3292224 0.3320552 0.3375053 0.3443317 0.3513632 0.3714505 0.3862471 0.3883800 0.4135994 0.4343723 0.4598870 0.5128021 0.5302386 0.5450119 0.5471080 0.5820444 0.6471004 0.7054664 0.7327103 0.7739891 0.8212225 0.8539967 0.8729637 0.8832065 0.8857785 0.8867272 0.8919950 0.8952375 0.9014830 0.9028095 0.9118562 0.9137086 0.9198971 0.9257381 0.9389537 0.9620557 0.9792751 0.9910023 1.0007595 1.0126100 1.0371884 1.0657151 1.0925461 1.1173080 1.1413665 1.1667137 1.2067916 1.2734724 1.2748808 1.2797146 1.3115237 1.3695698 1.4066121 1.4345203 1.5116769 1.5275833 1.5614743 1.5684481 1.6592144 1.7231356 1.7569832 1.8685975 1.8849005 1.8861404 1.8932115 1.9597534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1560.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 834.873 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.074 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.22222 0.16667 45 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181844 -3.3181358 -3.3142709 -3.3142227 -3.3049317 -3.3040581 -1.6875043 -1.6740439 -0.7710172 -0.7053625 -0.4972871 -0.4882531 -0.4820035 -0.4702270 -0.4598479 -0.3627513 -0.2067269 -0.1131512 0.2891959 0.3016839 0.3285924 0.3318316 0.3353521 0.3474657 0.3486425 0.3714784 0.3860900 0.3891636 0.4153691 0.4339492 0.4603196 0.5129882 0.5302040 0.5451028 0.5470568 0.5824399 0.6476512 0.7044433 0.7348329 0.7724292 0.8229050 0.8531001 0.8730821 0.8821984 0.8855365 0.8877574 0.8940963 0.8961058 0.9016379 0.9026267 0.9116900 0.9135929 0.9198737 0.9241125 0.9387774 0.9636540 0.9702521 0.9881486 1.0035814 1.0224558 1.0357015 1.0620044 1.0948820 1.1084773 1.1524349 1.1628712 1.2040553 1.2587676 1.2689537 1.2793425 1.3258430 1.3644399 1.4116412 1.4288842 1.5247756 1.5308279 1.5662485 1.5875578 1.6610422 1.7279218 1.7596128 1.8527895 1.8732194 1.8786278 1.8974967 1.9570820 1.9965641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.2 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 881.742 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.22222 0.25000 46 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181842 -3.3181362 -3.3142713 -3.3142236 -3.3049311 -3.3040607 -1.6875020 -1.6740466 -0.7710014 -0.7053718 -0.4972887 -0.4879056 -0.4826331 -0.4702255 -0.4598113 -0.3622131 -0.2070948 -0.1130928 0.2874534 0.3043036 0.3278091 0.3299063 0.3335215 0.3477042 0.3508305 0.3698573 0.3830198 0.3931909 0.4176539 0.4332370 0.4608831 0.5132477 0.5301581 0.5452344 0.5469944 0.5828507 0.6484357 0.7047033 0.7359195 0.7703166 0.8254416 0.8514351 0.8737692 0.8814667 0.8854276 0.8885812 0.8952252 0.8980352 0.9015711 0.9020320 0.9124282 0.9134819 0.9199077 0.9216928 0.9386089 0.9609362 0.9652150 0.9860124 1.0046958 1.0321984 1.0354743 1.0573999 1.0988374 1.1004753 1.1570733 1.1596194 1.2044322 1.2434360 1.2629399 1.2789690 1.3339591 1.3606085 1.4184826 1.4255122 1.5208328 1.5533630 1.5729286 1.6167170 1.6662608 1.7341161 1.7633765 1.8256406 1.8576325 1.8662608 1.9019791 1.9537423 1.9672832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1551.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1049.607 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.236 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.22222 0.33333 47 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181852 -3.3181382 -3.3142710 -3.3142236 -3.3049312 -3.3040622 -1.6874995 -1.6740492 -0.7709850 -0.7053830 -0.4972906 -0.4874512 -0.4833672 -0.4702238 -0.4597749 -0.3616747 -0.2074642 -0.1130348 0.2858760 0.3075646 0.3249768 0.3283536 0.3321648 0.3489386 0.3540639 0.3672120 0.3798041 0.3969379 0.4199497 0.4323300 0.4614281 0.5135259 0.5301114 0.5453775 0.5469294 0.5831005 0.6492365 0.7068778 0.7349171 0.7681771 0.8285994 0.8488893 0.8760933 0.8810159 0.8852776 0.8891276 0.8962775 0.8996208 0.9009673 0.9017388 0.9136346 0.9140191 0.9191026 0.9197895 0.9383252 0.9527894 0.9658405 0.9852192 1.0039446 1.0376101 1.0400633 1.0535800 1.0937373 1.1044996 1.1499938 1.1588175 1.2115697 1.2321423 1.2570123 1.2759379 1.3363954 1.3591479 1.4242839 1.4254844 1.5166367 1.5782137 1.5798549 1.6452539 1.6821079 1.7385182 1.7680634 1.7926045 1.8418794 1.8442266 1.9055652 1.9434389 1.9508382 1.9890955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 618.766 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.672 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.22222 0.41667 48 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181849 -3.3181382 -3.3142709 -3.3142221 -3.3049294 -3.3040620 -1.6874976 -1.6740512 -0.7709722 -0.7053887 -0.4972914 -0.4869798 -0.4840421 -0.4702224 -0.4597475 -0.3612800 -0.2077356 -0.1129920 0.2847882 0.3114004 0.3204091 0.3280256 0.3313326 0.3509954 0.3566532 0.3645127 0.3771678 0.3994831 0.4217752 0.4314303 0.4618175 0.5137461 0.5300818 0.5454878 0.5468858 0.5831838 0.6498436 0.7101801 0.7323908 0.7665999 0.8317033 0.8463972 0.8795112 0.8808148 0.8853989 0.8888762 0.8973564 0.8998007 0.9001988 0.9023280 0.9141733 0.9160369 0.9168385 0.9196430 0.9384454 0.9467164 0.9656093 0.9857301 1.0025419 1.0406309 1.0450392 1.0516151 1.0890732 1.1107564 1.1430282 1.1545950 1.2141278 1.2345528 1.2527319 1.2686505 1.3366746 1.3589069 1.4238912 1.4308133 1.5132997 1.5850670 1.5996854 1.6671304 1.7121106 1.7302085 1.7684613 1.7725321 1.8141924 1.8296248 1.9078792 1.9291209 1.9491619 1.9805011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1598.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1182.048 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.991 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.22222 0.50000 49 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3181850 -3.3181382 -3.3142708 -3.3142216 -3.3049300 -3.3040620 -1.6874970 -1.6740519 -0.7709681 -0.7053898 -0.4972910 -0.4867417 -0.4843547 -0.4702215 -0.4597376 -0.3611359 -0.2078352 -0.1129764 0.2844002 0.3154201 0.3160622 0.3279445 0.3310534 0.3521018 0.3577118 0.3632153 0.3760828 0.4003763 0.4225218 0.4310081 0.4619611 0.5138259 0.5300755 0.5455249 0.5468705 0.5831905 0.6500726 0.7120141 0.7308154 0.7660262 0.8331331 0.8450936 0.8807187 0.8817711 0.8852914 0.8881666 0.8978634 0.8993416 0.9001278 0.9028813 0.9145248 0.9157767 0.9173765 0.9194883 0.9382954 0.9442407 0.9653925 0.9861061 1.0019167 1.0418975 1.0467256 1.0511333 1.0872525 1.1140379 1.1395559 1.1525671 1.2123850 1.2420736 1.2511809 1.2622139 1.3367298 1.3589266 1.4237663 1.4328506 1.5120191 1.5870739 1.6079492 1.6885042 1.7044420 1.7368156 1.7638518 1.7746296 1.7936135 1.8248030 1.9086732 1.9243637 1.9487798 1.9772363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1145.465 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.569 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.25926 0.00000 50 MATRIX SIZE 1013 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3179909 -3.3179308 -3.3144867 -3.3144252 -3.3048854 -3.3041024 -1.6862778 -1.6741885 -0.7717779 -0.7160367 -0.4953913 -0.4913634 -0.4792553 -0.4710962 -0.4529965 -0.3630863 -0.2002694 -0.1141068 0.2942407 0.2971405 0.3317549 0.3367612 0.3418888 0.3427329 0.3547620 0.3662076 0.3843832 0.3917554 0.4112564 0.4352467 0.4617278 0.5099498 0.5237396 0.5391026 0.5401348 0.5796263 0.6553493 0.6964574 0.7275642 0.7664361 0.8250173 0.8562510 0.8727756 0.8830245 0.8834476 0.8870785 0.8918407 0.8958642 0.9004546 0.9021087 0.9120975 0.9125295 0.9204859 0.9273163 0.9448288 0.9666711 0.9837412 0.9891461 0.9984102 1.0016966 1.0326789 1.0811134 1.0833496 1.1316528 1.1526615 1.1623834 1.2363429 1.2636851 1.2800805 1.2915668 1.2961806 1.3676226 1.3959768 1.4366363 1.5119144 1.5392821 1.5587767 1.5758982 1.6431965 1.7399257 1.7817023 1.8616260 1.8926685 1.9116039 1.9282427 1.9695134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3815.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 981.239 Mflops Seclr4(Backtransform (CPU)) : 0.100 219.321 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.25926 0.08333 51 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3179907 -3.3179307 -3.3144869 -3.3144252 -3.3048855 -3.3041011 -1.6862771 -1.6741891 -0.7717748 -0.7160397 -0.4953917 -0.4912624 -0.4793906 -0.4710957 -0.4530002 -0.3630123 -0.2002866 -0.1141267 0.2941562 0.2974767 0.3318028 0.3367839 0.3401481 0.3447641 0.3523189 0.3671005 0.3835855 0.3928616 0.4120009 0.4350212 0.4618869 0.5100067 0.5237272 0.5390760 0.5401493 0.5795242 0.6556120 0.6964711 0.7287848 0.7659743 0.8252600 0.8561144 0.8725346 0.8824893 0.8836123 0.8872496 0.8927630 0.8963625 0.9005838 0.9021754 0.9122105 0.9127381 0.9204854 0.9268012 0.9446559 0.9672697 0.9823260 0.9829440 0.9988404 1.0086327 1.0326922 1.0784965 1.0842946 1.1293845 1.1566327 1.1613449 1.2312165 1.2663452 1.2765261 1.2785641 1.3134286 1.3637154 1.3977198 1.4359176 1.5200853 1.5380012 1.5624509 1.5776228 1.6449793 1.7410422 1.7828540 1.8585933 1.8925605 1.9096020 1.9231209 1.9688450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 837.643 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.702 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.25926 0.16667 52 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3179906 -3.3179298 -3.3144866 -3.3144254 -3.3048847 -3.3041020 -1.6862757 -1.6741907 -0.7717697 -0.7160474 -0.4953927 -0.4909745 -0.4797747 -0.4710948 -0.4530089 -0.3628110 -0.2003336 -0.1141816 0.2936836 0.2987742 0.3318909 0.3361365 0.3383745 0.3473860 0.3482345 0.3675843 0.3814727 0.3958603 0.4139748 0.4343267 0.4623119 0.5101400 0.5236883 0.5390066 0.5401864 0.5791844 0.6563520 0.6970226 0.7316346 0.7646960 0.8260123 0.8556405 0.8719715 0.8814650 0.8838292 0.8876538 0.8939762 0.8976906 0.9004880 0.9023036 0.9122032 0.9125422 0.9206791 0.9251928 0.9443634 0.9682049 0.9721740 0.9814253 0.9995446 1.0186735 1.0331637 1.0723199 1.0870775 1.1248232 1.1583242 1.1638628 1.2225392 1.2556535 1.2743950 1.2774946 1.3303673 1.3564511 1.4024791 1.4339647 1.5346362 1.5379161 1.5761137 1.5820775 1.6507176 1.7438775 1.7859297 1.8490975 1.8869875 1.9070985 1.9100426 1.9666352 1.9781309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.2 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1583.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 842.229 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.715 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.25926 0.25000 53 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3179927 -3.3179307 -3.3144870 -3.3144258 -3.3048844 -3.3041054 -1.6862735 -1.6741931 -0.7717605 -0.7160595 -0.4953946 -0.4905432 -0.4803405 -0.4710934 -0.4530196 -0.3625365 -0.2003982 -0.1142572 0.2928220 0.3012060 0.3315805 0.3332232 0.3369493 0.3467292 0.3501362 0.3664000 0.3786316 0.3997183 0.4166381 0.4331745 0.4628691 0.5103344 0.5236376 0.5389098 0.5402430 0.5786096 0.6573963 0.6988931 0.7344469 0.7628833 0.8271210 0.8545791 0.8717015 0.8803771 0.8842316 0.8877674 0.8946934 0.8989829 0.8999129 0.9022811 0.9123224 0.9128863 0.9201306 0.9224244 0.9438220 0.9625636 0.9676691 0.9815906 0.9994824 1.0272609 1.0345778 1.0657803 1.0918916 1.1197941 1.1536785 1.1664220 1.2194656 1.2407551 1.2687141 1.2830801 1.3399200 1.3528931 1.4090146 1.4324566 1.5301878 1.5549633 1.5877458 1.6028173 1.6615547 1.7472009 1.7903842 1.8317451 1.8688797 1.8931566 1.9086043 1.9503832 1.9631454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1603.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 844.782 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.439 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.25926 0.33333 54 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3179927 -3.3179308 -3.3144870 -3.3144257 -3.3048844 -3.3041055 -1.6862713 -1.6741954 -0.7717510 -0.7160701 -0.4953960 -0.4900550 -0.4809637 -0.4710916 -0.4530264 -0.3622625 -0.2004627 -0.1143325 0.2919001 0.3046466 0.3269121 0.3323883 0.3359141 0.3480773 0.3528012 0.3640313 0.3756722 0.4032710 0.4195291 0.4316308 0.4634165 0.5105505 0.5235913 0.5388168 0.5403120 0.5779072 0.6584773 0.7020750 0.7359550 0.7610216 0.8284663 0.8532349 0.8725879 0.8798003 0.8846051 0.8882107 0.8956041 0.8990867 0.8998285 0.9027691 0.9125378 0.9145787 0.9195538 0.9200144 0.9436308 0.9544854 0.9656629 0.9838294 0.9985908 1.0334077 1.0367218 1.0612134 1.0985690 1.1152042 1.1480563 1.1615632 1.2204198 1.2339144 1.2630145 1.2849344 1.3412979 1.3541861 1.4157808 1.4323743 1.5256972 1.5695891 1.5934202 1.6362670 1.6804937 1.7481392 1.7961135 1.8059830 1.8430094 1.8766369 1.9112346 1.9268716 1.9595463 1.9978309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 865.986 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.045 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.25926 0.41667 55 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3179925 -3.3179324 -3.3144863 -3.3144239 -3.3048829 -3.3041059 -1.6862696 -1.6741971 -0.7717432 -0.7160778 -0.4953962 -0.4896484 -0.4814704 -0.4710902 -0.4530299 -0.3620620 -0.2005098 -0.1143877 0.2912166 0.3088458 0.3210385 0.3324060 0.3352865 0.3503604 0.3549409 0.3613452 0.3732694 0.4056924 0.4221722 0.4298973 0.4638083 0.5107186 0.5235657 0.5387527 0.5403677 0.5773212 0.6593002 0.7054040 0.7360058 0.7596095 0.8297571 0.8520189 0.8745401 0.8794982 0.8850080 0.8880624 0.8966751 0.8981615 0.9000095 0.9033139 0.9130794 0.9168361 0.9172121 0.9197151 0.9436693 0.9486333 0.9637911 0.9862226 0.9974056 1.0368939 1.0387026 1.0591636 1.1054139 1.1119145 1.1425521 1.1553352 1.2139288 1.2426158 1.2588340 1.2822984 1.3411586 1.3550219 1.4209294 1.4330167 1.5222766 1.5804716 1.5975614 1.6684802 1.7093585 1.7399839 1.7771401 1.8016000 1.8172667 1.8639112 1.9107635 1.9147717 1.9569619 1.9894794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 832.359 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.25926 0.50000 56 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3179926 -3.3179325 -3.3144859 -3.3144240 -3.3048827 -3.3041059 -1.6862690 -1.6741978 -0.7717407 -0.7160804 -0.4953966 -0.4894858 -0.4816700 -0.4710898 -0.4530303 -0.3619889 -0.2005272 -0.1144082 0.2909664 0.3121282 0.3171416 0.3324209 0.3350752 0.3516729 0.3558226 0.3599132 0.3722894 0.4065365 0.4234903 0.4288919 0.4639492 0.5107823 0.5235535 0.5387272 0.5403892 0.5770888 0.6596077 0.7069074 0.7357310 0.7590804 0.8302294 0.8515013 0.8755690 0.8793784 0.8849829 0.8876809 0.8970065 0.8977273 0.8997749 0.9034220 0.9134432 0.9159875 0.9182044 0.9190860 0.9434927 0.9463648 0.9630051 0.9874214 0.9967061 1.0379903 1.0394520 1.0586715 1.1085586 1.1106118 1.1398994 1.1526932 1.2108559 1.2484683 1.2572645 1.2794480 1.3411047 1.3551661 1.4228728 1.4332914 1.5209693 1.5844757 1.5990181 1.6884394 1.7248167 1.7382325 1.7534516 1.8040463 1.8059658 1.8587996 1.9069533 1.9144337 1.9560014 1.9864644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 751.039 Mflops Seclr4(Backtransform (CPU)) : 0.100 220.191 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.29630 0.00000 57 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3177750 -3.3177015 -3.3147264 -3.3146512 -3.3048336 -3.3041517 -1.6849693 -1.6744262 -0.7723202 -0.7262212 -0.4933319 -0.4931596 -0.4781968 -0.4721404 -0.4454690 -0.3646999 -0.1929813 -0.1156629 0.2936212 0.2945023 0.3357081 0.3416174 0.3432913 0.3450949 0.3576039 0.3651226 0.3794639 0.3983257 0.4065226 0.4395023 0.4629359 0.5065291 0.5168771 0.5308140 0.5367301 0.5756629 0.6637116 0.6904648 0.7231335 0.7578207 0.8286783 0.8566918 0.8724366 0.8808895 0.8828272 0.8880935 0.8920110 0.8978835 0.8991779 0.9024722 0.9112593 0.9122799 0.9209866 0.9279820 0.9498581 0.9704684 0.9747530 0.9889762 0.9929938 0.9973994 1.0372290 1.0765490 1.0956290 1.1394680 1.1525393 1.1734087 1.2470830 1.2686987 1.2873406 1.2881067 1.2967161 1.3684237 1.3871608 1.4333538 1.5262606 1.5438576 1.5512704 1.5906986 1.6380549 1.7589652 1.8095032 1.8449273 1.8953639 1.9047215 1.9669622 1.9810790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1542.335 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 702.969 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.101 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.29630 0.08333 58 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177747 -3.3177014 -3.3147265 -3.3146521 -3.3048335 -3.3041507 -1.6849687 -1.6744268 -0.7723191 -0.7262256 -0.4933322 -0.4930497 -0.4782930 -0.4721406 -0.4455007 -0.3646801 -0.1929366 -0.1157038 0.2940865 0.2943363 0.3358597 0.3415222 0.3425597 0.3460795 0.3548561 0.3662708 0.3787390 0.3994339 0.4071822 0.4393056 0.4630759 0.5065890 0.5168614 0.5307786 0.5367354 0.5753494 0.6640451 0.6909468 0.7244202 0.7574886 0.8286241 0.8567526 0.8720429 0.8808651 0.8821467 0.8884457 0.8927308 0.8981815 0.8993931 0.9025294 0.9114187 0.9123938 0.9210745 0.9274124 0.9495863 0.9700046 0.9749912 0.9840854 0.9896114 1.0058707 1.0373370 1.0777693 1.0919661 1.1395032 1.1519179 1.1755153 1.2402777 1.2669420 1.2803348 1.2866993 1.3120184 1.3641130 1.3887200 1.4365737 1.5313588 1.5469018 1.5496969 1.5921337 1.6404851 1.7593026 1.8108144 1.8429326 1.8933780 1.9053928 1.9607384 1.9812123 1.9961031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 654.934 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.751 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.29630 0.16667 59 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177757 -3.3177014 -3.3147264 -3.3146512 -3.3048319 -3.3041521 -1.6849674 -1.6744281 -0.7723176 -0.7262351 -0.4933322 -0.4927415 -0.4785668 -0.4721394 -0.4455859 -0.3646256 -0.1928139 -0.1158160 0.2937629 0.2955833 0.3362138 0.3405590 0.3415455 0.3478306 0.3505452 0.3669899 0.3768160 0.4023318 0.4089120 0.4387477 0.4634577 0.5067278 0.5168304 0.5306902 0.5367236 0.5744704 0.6649796 0.6925489 0.7277056 0.7565389 0.8285635 0.8567828 0.8714363 0.8808791 0.8809556 0.8888755 0.8935812 0.8991919 0.8993004 0.9028679 0.9110345 0.9126981 0.9210835 0.9260443 0.9489884 0.9671448 0.9738051 0.9772792 0.9909690 1.0146576 1.0377200 1.0814112 1.0837751 1.1386775 1.1501843 1.1785034 1.2305992 1.2519491 1.2828835 1.2884780 1.3260304 1.3596847 1.3930721 1.4408655 1.5401593 1.5456609 1.5619934 1.5957881 1.6481581 1.7597566 1.8142771 1.8369494 1.8852539 1.9070048 1.9467386 1.9694264 1.9795115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2598.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1108.810 Mflops Seclr4(Backtransform (CPU)) : 0.060 371.986 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.29630 0.25000 60 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177758 -3.3177012 -3.3147259 -3.3146513 -3.3048322 -3.3041531 -1.6849655 -1.6744302 -0.7723140 -0.7262471 -0.4933337 -0.4922941 -0.4789714 -0.4721377 -0.4456977 -0.3645516 -0.1926452 -0.1159704 0.2930492 0.2978963 0.3359467 0.3375399 0.3407104 0.3489292 0.3498226 0.3661319 0.3742270 0.4059731 0.4111570 0.4378955 0.4639701 0.5069380 0.5167813 0.5305625 0.5367237 0.5732056 0.6662909 0.6954284 0.7316774 0.7551574 0.8284456 0.8567996 0.8703463 0.8795002 0.8813590 0.8896395 0.8941781 0.8989018 0.9001867 0.9032872 0.9108663 0.9134845 0.9211335 0.9235433 0.9483600 0.9631273 0.9644139 0.9812738 0.9921042 1.0210352 1.0385203 1.0755818 1.0874810 1.1367940 1.1472745 1.1751119 1.2263790 1.2399519 1.2775516 1.2967908 1.3284266 1.3644404 1.3991381 1.4430625 1.5405687 1.5468081 1.5913829 1.6000110 1.6617461 1.7590717 1.8197261 1.8266906 1.8672615 1.9075815 1.9298860 1.9435680 1.9760479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 634.940 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.867 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.29630 0.33333 61 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177754 -3.3177013 -3.3147253 -3.3146509 -3.3048320 -3.3041540 -1.6849636 -1.6744322 -0.7723111 -0.7262590 -0.4933350 -0.4918116 -0.4794139 -0.4721363 -0.4458048 -0.3644785 -0.1924751 -0.1161258 0.2923425 0.3008292 0.3310147 0.3373369 0.3401036 0.3499641 0.3518467 0.3641653 0.3715379 0.4092928 0.4133637 0.4369289 0.4644778 0.5071594 0.5167355 0.5304375 0.5367344 0.5718852 0.6676648 0.6990880 0.7350491 0.7536814 0.8282277 0.8566132 0.8700545 0.8786010 0.8817414 0.8902517 0.8950618 0.8981203 0.9002122 0.9037869 0.9108371 0.9149915 0.9207357 0.9209435 0.9480757 0.9567233 0.9594724 0.9854505 0.9927654 1.0247992 1.0392941 1.0696997 1.0953628 1.1349722 1.1435204 1.1656330 1.2182434 1.2427864 1.2721010 1.3015726 1.3265778 1.3703444 1.4054520 1.4450276 1.5356242 1.5533343 1.6037501 1.6263310 1.6825609 1.7554525 1.8097300 1.8266509 1.8408750 1.9026236 1.9135317 1.9286102 1.9726472 1.9986803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 636.638 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.29630 0.41667 62 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177768 -3.3177030 -3.3147258 -3.3146501 -3.3048318 -3.3041550 -1.6849621 -1.6744336 -0.7723082 -0.7262699 -0.4933360 -0.4914307 -0.4797676 -0.4721354 -0.4458822 -0.3644256 -0.1923497 -0.1162407 0.2918281 0.3037447 0.3261741 0.3375492 0.3397381 0.3518250 0.3535214 0.3618872 0.3693635 0.4115512 0.4150131 0.4361147 0.4648360 0.5073291 0.5167025 0.5303467 0.5367406 0.5708798 0.6687037 0.7023265 0.7370493 0.7525268 0.8279926 0.8562543 0.8704756 0.8780828 0.8817772 0.8906432 0.8955982 0.8969812 0.8999527 0.9040757 0.9106709 0.9173081 0.9185195 0.9204103 0.9478517 0.9513309 0.9569619 0.9889073 0.9926692 1.0265826 1.0399751 1.0663651 1.1025975 1.1341522 1.1397635 1.1567091 1.2097084 1.2515046 1.2679936 1.3022708 1.3256824 1.3726018 1.4102528 1.4471192 1.5319830 1.5588354 1.6062862 1.6583919 1.7113058 1.7473169 1.7819961 1.8175498 1.8333790 1.8954614 1.9007822 1.9249226 1.9703741 1.9970336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 2673.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1103.271 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.29630 0.50000 63 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3177769 -3.3177030 -3.3147256 -3.3146501 -3.3048305 -3.3041551 -1.6849616 -1.6744342 -0.7723072 -0.7262732 -0.4933364 -0.4912844 -0.4799045 -0.4721351 -0.4459094 -0.3644065 -0.1923036 -0.1162827 0.2916416 0.3051405 0.3240851 0.3376275 0.3396163 0.3528902 0.3542235 0.3606936 0.3684853 0.4123427 0.4156289 0.4357893 0.4649678 0.5073975 0.5166901 0.5303164 0.5367473 0.5705051 0.6690950 0.7036560 0.7376715 0.7520911 0.8278644 0.8560934 0.8708371 0.8778818 0.8816833 0.8907253 0.8959499 0.8966535 0.8998795 0.9041855 0.9107360 0.9176234 0.9191095 0.9194467 0.9476747 0.9492849 0.9560952 0.9910103 0.9918015 1.0271065 1.0402742 1.0652888 1.1058164 1.1340967 1.1379122 1.1530484 1.2064473 1.2556365 1.2665084 1.3016460 1.3255849 1.3729817 1.4120668 1.4480137 1.5306204 1.5610115 1.6071712 1.6738742 1.7395592 1.7453608 1.7484370 1.8088334 1.8364329 1.8929748 1.8956244 1.9243103 1.9696535 1.9968237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1729.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1365.667 Mflops Seclr4(Backtransform (CPU)) : 0.090 247.566 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.33333 0.00000 64 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3175391 -3.3174517 -3.3149860 -3.3148984 -3.3047774 -3.3042069 -1.6836200 -1.6747742 -0.7725104 -0.7356364 -0.4938921 -0.4911516 -0.4781891 -0.4733712 -0.4374728 -0.3680821 -0.1846841 -0.1181056 0.2900117 0.2911205 0.3406340 0.3441994 0.3460180 0.3485775 0.3618334 0.3681029 0.3747058 0.4004194 0.4045923 0.4456855 0.4626874 0.5026382 0.5100952 0.5222763 0.5347417 0.5701179 0.6719798 0.6880172 0.7187412 0.7489130 0.8319270 0.8559842 0.8721152 0.8778941 0.8833408 0.8893212 0.8919139 0.8988147 0.8997198 0.9030122 0.9095340 0.9124784 0.9207984 0.9289209 0.9541016 0.9656132 0.9739447 0.9765127 0.9942695 0.9953294 1.0465306 1.0721111 1.1080034 1.1405785 1.1466385 1.1957265 1.2299554 1.2824421 1.2962902 1.2975195 1.3035868 1.3732314 1.3783983 1.4307537 1.5200533 1.5439691 1.5640233 1.6030589 1.6402275 1.7764237 1.8159485 1.8389022 1.8862655 1.8984353 1.9805837 1.9953541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 694.428 Mflops Seclr4(Backtransform (CPU)) : 0.100 220.191 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.33333 0.08333 65 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3175383 -3.3174516 -3.3149850 -3.3148983 -3.3047770 -3.3042054 -1.6836194 -1.6747746 -0.7725099 -0.7356398 -0.4937815 -0.4911527 -0.4782431 -0.4733705 -0.4375317 -0.3681003 -0.1845981 -0.1181506 0.2897826 0.2914979 0.3407622 0.3442557 0.3458975 0.3487482 0.3597561 0.3688620 0.3740581 0.4009640 0.4056232 0.4455432 0.4628025 0.5027122 0.5100824 0.5222365 0.5347401 0.5697073 0.6723715 0.6887512 0.7199597 0.7487251 0.8317719 0.8562128 0.8715861 0.8778658 0.8826173 0.8898944 0.8924887 0.8990341 0.9001517 0.9031355 0.9098978 0.9125984 0.9208970 0.9284280 0.9535403 0.9635542 0.9751007 0.9785483 0.9850278 1.0035375 1.0464735 1.0737394 1.1036540 1.1404477 1.1473981 1.1967950 1.2278785 1.2686082 1.2963092 1.3018075 1.3135515 1.3693026 1.3797702 1.4371235 1.5218216 1.5478522 1.5621664 1.6040964 1.6425032 1.7759566 1.8149833 1.8403861 1.8833180 1.8994857 1.9767883 1.9908251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1614.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 640.846 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.867 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.33333 0.16667 66 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3175384 -3.3174516 -3.3149850 -3.3148980 -3.3047744 -3.3042063 -1.6836184 -1.6747757 -0.7725114 -0.7356503 -0.4934742 -0.4911535 -0.4783988 -0.4733696 -0.4376930 -0.3681515 -0.1843621 -0.1182750 0.2893315 0.2923843 0.3410447 0.3443811 0.3452103 0.3492818 0.3562611 0.3692847 0.3723335 0.4023914 0.4082885 0.4451221 0.4631030 0.5028892 0.5100488 0.5221258 0.5347190 0.5685739 0.6734739 0.6908773 0.7232633 0.7481630 0.8311850 0.8567899 0.8706396 0.8778876 0.8810355 0.8907280 0.8931126 0.8989781 0.9006139 0.9035249 0.9093779 0.9130639 0.9210034 0.9271909 0.9522861 0.9592813 0.9753407 0.9785974 0.9819933 1.0099229 1.0458570 1.0784683 1.0940925 1.1400937 1.1479703 1.1949616 1.2258475 1.2528116 1.2929176 1.3064013 1.3250266 1.3683281 1.3835637 1.4474433 1.5261823 1.5574768 1.5613384 1.6064274 1.6498889 1.7737696 1.8124211 1.8444265 1.8741817 1.9008075 1.9648152 1.9799030 1.9942178 1.9968543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1605.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 646.065 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.616 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.33333 0.25000 67 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3175380 -3.3174511 -3.3149851 -3.3148976 -3.3047756 -3.3042058 -1.6836168 -1.6747774 -0.7725136 -0.7356639 -0.4930363 -0.4911546 -0.4786337 -0.4733682 -0.4379104 -0.3682222 -0.1840376 -0.1184468 0.2888208 0.2935849 0.3409215 0.3435690 0.3445082 0.3501921 0.3542484 0.3685286 0.3700033 0.4042126 0.4115984 0.4445166 0.4635144 0.5031452 0.5099989 0.5219667 0.5346972 0.5670065 0.6750268 0.6941538 0.7276322 0.7472955 0.8302995 0.8575805 0.8692305 0.8781989 0.8794413 0.8916025 0.8935960 0.8986671 0.9009867 0.9040757 0.9090577 0.9140401 0.9213607 0.9250346 0.9511438 0.9548672 0.9666706 0.9828177 0.9856977 1.0135702 1.0449795 1.0843140 1.0858543 1.1392092 1.1473441 1.1850855 1.2235509 1.2472177 1.2881433 1.3103761 1.3267045 1.3772631 1.3889328 1.4542946 1.5309856 1.5516734 1.5858716 1.6086555 1.6632047 1.7688833 1.8083991 1.8510857 1.8570696 1.8984600 1.9489282 1.9659966 1.9805061 1.9923862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.33333 0.33333 68 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3175385 -3.3174513 -3.3149858 -3.3148980 -3.3047760 -3.3042083 -1.6836153 -1.6747791 -0.7725160 -0.7356786 -0.4925753 -0.4911558 -0.4788942 -0.4733672 -0.4381251 -0.3682941 -0.1837110 -0.1186219 0.2883497 0.2948890 0.3386969 0.3429203 0.3445834 0.3513768 0.3543014 0.3669592 0.3675750 0.4059305 0.4146002 0.4438656 0.4639244 0.5034036 0.5099469 0.5218068 0.5346784 0.5654298 0.6766602 0.6978394 0.7318528 0.7462996 0.8292126 0.8582465 0.8680368 0.8778550 0.8783973 0.8922344 0.8941169 0.8978575 0.9005936 0.9043674 0.9084196 0.9154779 0.9208944 0.9224799 0.9496711 0.9517266 0.9593826 0.9857772 0.9897176 1.0149373 1.0440778 1.0765837 1.0945527 1.1374658 1.1467005 1.1722289 1.2151006 1.2538331 1.2831480 1.3124256 1.3262827 1.3858857 1.3945153 1.4590542 1.5353425 1.5461867 1.6100572 1.6162439 1.6833301 1.7621073 1.7996250 1.8319891 1.8593719 1.8900500 1.9383542 1.9513794 1.9723301 1.9896763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 916.503 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.534 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.33333 0.41667 69 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3175373 -3.3174511 -3.3149849 -3.3148968 -3.3047752 -3.3042081 -1.6836139 -1.6747803 -0.7725164 -0.7356880 -0.4922196 -0.4911563 -0.4791031 -0.4733663 -0.4382795 -0.3683467 -0.1834699 -0.1187514 0.2880190 0.2959501 0.3361175 0.3430548 0.3446180 0.3525118 0.3552778 0.3652647 0.3656203 0.4071630 0.4166452 0.4433658 0.4642326 0.5036146 0.5099133 0.5216983 0.5346831 0.5642750 0.6779155 0.7008343 0.7348717 0.7455027 0.8283671 0.8587322 0.8675907 0.8772361 0.8787268 0.8935452 0.8944017 0.8968148 0.9004768 0.9047722 0.9082500 0.9175258 0.9205245 0.9205266 0.9483621 0.9507083 0.9545920 0.9874559 0.9931277 1.0152460 1.0437294 1.0717508 1.1019684 1.1354360 1.1479131 1.1607899 1.2080348 1.2615004 1.2793730 1.3132478 1.3262758 1.3895990 1.3988155 1.4630309 1.5387835 1.5422921 1.6108033 1.6432773 1.7103012 1.7564581 1.7787749 1.8088558 1.8676006 1.8812760 1.9352078 1.9392024 1.9688493 1.9893045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1651.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 746.224 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.534 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.33333 0.50000 70 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3175381 -3.3174526 -3.3149849 -3.3148968 -3.3047731 -3.3042089 -1.6836135 -1.6747807 -0.7725165 -0.7356930 -0.4920852 -0.4911568 -0.4791841 -0.4733662 -0.4383363 -0.3683666 -0.1833813 -0.1187991 0.2878982 0.2963677 0.3351025 0.3431316 0.3446273 0.3530112 0.3558630 0.3644516 0.3648299 0.4076100 0.4173658 0.4431742 0.4643401 0.5036887 0.5098985 0.5216593 0.5346859 0.5638534 0.6783840 0.7019961 0.7359464 0.7451787 0.8280084 0.8588439 0.8674827 0.8770970 0.8787635 0.8943349 0.8946917 0.8960337 0.9004129 0.9047893 0.9080514 0.9192102 0.9195219 0.9198680 0.9478072 0.9504283 0.9529006 0.9878920 0.9944004 1.0152855 1.0436858 1.0700028 1.1051039 1.1343767 1.1517972 1.1531137 1.2054673 1.2646390 1.2779860 1.3135306 1.3262205 1.3902969 1.4004225 1.4647005 1.5401557 1.5408520 1.6109671 1.6547078 1.7363206 1.7505696 1.7568031 1.7998290 1.8713654 1.8780626 1.9340128 1.9347686 1.9678341 1.9896769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 695.060 Mflops Seclr4(Backtransform (CPU)) : 0.100 218.492 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.37037 0.00000 71 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3172825 -3.3171849 -3.3152591 -3.3151617 -3.3047164 -3.3042657 -1.6822684 -1.6752485 -0.7721846 -0.7440854 -0.4936137 -0.4889024 -0.4791202 -0.4747900 -0.4291181 -0.3730411 -0.1756665 -0.1216385 0.2852938 0.2872554 0.3452023 0.3454978 0.3496784 0.3521672 0.3673324 0.3704097 0.3742104 0.3939025 0.4104109 0.4529319 0.4603512 0.4986518 0.5039399 0.5135353 0.5341672 0.5635604 0.6801647 0.6884797 0.7145328 0.7398954 0.8351245 0.8548129 0.8711684 0.8745728 0.8845793 0.8914293 0.8918634 0.8999015 0.9016259 0.9033087 0.9083697 0.9126905 0.9205014 0.9294025 0.9549935 0.9585308 0.9671729 0.9757946 0.9924509 0.9960674 1.0581164 1.0706817 1.1157793 1.1278234 1.1529117 1.2130362 1.2209027 1.2788558 1.2945370 1.3073503 1.3373427 1.3697589 1.3808645 1.4289917 1.4958302 1.5628508 1.5769119 1.6121057 1.6443677 1.7743692 1.7889239 1.8696124 1.8770557 1.9006942 1.9418208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 659.605 Mflops Seclr4(Backtransform (CPU)) : 0.100 219.354 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.37037 0.08333 72 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172833 -3.3171849 -3.3152595 -3.3151622 -3.3047166 -3.3042644 -1.6822680 -1.6752489 -0.7721860 -0.7440896 -0.4935081 -0.4889029 -0.4791378 -0.4747899 -0.4291987 -0.3730870 -0.1755589 -0.1216728 0.2849521 0.2874806 0.3452814 0.3457266 0.3496273 0.3521506 0.3663900 0.3698401 0.3742334 0.3943440 0.4112833 0.4528095 0.4604138 0.4987348 0.5039299 0.5134816 0.5341588 0.5631498 0.6805995 0.6892652 0.7156310 0.7398496 0.8348289 0.8550297 0.8708132 0.8746233 0.8836567 0.8916718 0.8920612 0.8997959 0.9016474 0.9034965 0.9084000 0.9128125 0.9204821 0.9292024 0.9542657 0.9554416 0.9704600 0.9769909 0.9856273 1.0009384 1.0573408 1.0726586 1.1112477 1.1282698 1.1534655 1.2100811 1.2236569 1.2685450 1.3007397 1.3063163 1.3414542 1.3708723 1.3774881 1.4375157 1.4979450 1.5648461 1.5748116 1.6125970 1.6463099 1.7744045 1.7872364 1.8711882 1.8736995 1.9007520 1.9409165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1605.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 655.339 Mflops Seclr4(Backtransform (CPU)) : 0.100 218.887 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.37037 0.16667 73 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172826 -3.3171849 -3.3152599 -3.3151612 -3.3047140 -3.3042641 -1.6822672 -1.6752496 -0.7721902 -0.7440994 -0.4932155 -0.4889033 -0.4791897 -0.4747887 -0.4294178 -0.3732124 -0.1752635 -0.1217670 0.2842838 0.2878269 0.3454878 0.3463904 0.3494288 0.3521124 0.3644102 0.3683131 0.3739233 0.3954869 0.4135386 0.4524784 0.4606003 0.4989599 0.5039047 0.5133511 0.5341404 0.5620360 0.6818262 0.6914855 0.7186433 0.7396982 0.8341001 0.8558954 0.8700646 0.8747090 0.8820321 0.8925845 0.8926578 0.8999155 0.9017755 0.9040041 0.9076989 0.9135128 0.9206529 0.9287991 0.9500431 0.9534265 0.9760347 0.9770792 0.9802116 1.0044776 1.0554461 1.0784477 1.1010447 1.1293868 1.1535715 1.2010713 1.2289595 1.2574766 1.3035187 1.3042273 1.3471667 1.3739918 1.3795572 1.4521219 1.5044699 1.5695896 1.5721857 1.6132522 1.6527782 1.7731925 1.7834296 1.8636688 1.8761613 1.8998893 1.9374820 1.9866486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1594.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 658.053 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.37037 0.25000 74 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172816 -3.3171839 -3.3152606 -3.3151622 -3.3047155 -3.3042640 -1.6822659 -1.6752510 -0.7721968 -0.7441155 -0.4928033 -0.4889053 -0.4792761 -0.4747879 -0.4297172 -0.3733850 -0.1748578 -0.1218989 0.2836461 0.2880033 0.3457078 0.3474037 0.3490256 0.3520860 0.3626472 0.3662220 0.3730092 0.3969306 0.4163338 0.4520011 0.4608572 0.4992768 0.5038544 0.5131627 0.5341186 0.5605094 0.6835582 0.6946861 0.7227400 0.7393887 0.8330378 0.8569808 0.8682846 0.8749943 0.8799059 0.8926350 0.8934723 0.8995882 0.9017665 0.9045318 0.9070483 0.9144598 0.9208917 0.9270445 0.9451529 0.9521564 0.9690255 0.9805293 0.9851402 1.0054161 1.0526326 1.0866469 1.0900415 1.1304372 1.1520343 1.1883498 1.2270063 1.2588297 1.2994984 1.3040014 1.3479851 1.3784273 1.3914774 1.4627578 1.5133237 1.5631694 1.5876776 1.6131550 1.6646578 1.7676805 1.7806428 1.8462537 1.8840678 1.8940174 1.9319299 1.9736301 1.9990387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 644.657 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.234 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.37037 0.33333 75 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172822 -3.3171841 -3.3152607 -3.3151611 -3.3047152 -3.3042659 -1.6822646 -1.6752523 -0.7722024 -0.7441305 -0.4923749 -0.4889062 -0.4793780 -0.4747871 -0.4300149 -0.3735582 -0.1744489 -0.1220345 0.2831873 0.2879788 0.3457618 0.3485526 0.3485694 0.3521297 0.3617635 0.3640137 0.3717048 0.3982896 0.4188765 0.4515089 0.4611309 0.4996042 0.5037980 0.5129679 0.5341151 0.5589953 0.6853833 0.6980770 0.7269067 0.7389598 0.8320231 0.8581517 0.8668612 0.8755266 0.8780539 0.8928904 0.8942907 0.8991582 0.9015184 0.9045118 0.9062545 0.9159393 0.9207608 0.9249171 0.9417218 0.9513846 0.9624172 0.9835997 0.9906582 1.0048376 1.0502729 1.0807994 1.0956386 1.1307431 1.1501715 1.1749277 1.2209236 1.2669932 1.2952833 1.3038841 1.3479465 1.3830665 1.4020242 1.4702815 1.5204187 1.5572429 1.6100038 1.6122295 1.6828960 1.7608994 1.7770544 1.8217181 1.8793505 1.8939844 1.9292193 1.9657015 1.9892897 1.9956210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 626.114 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.858 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.37037 0.41667 76 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3172827 -3.3171846 -3.3152609 -3.3151614 -3.3047155 -3.3042664 -1.6822637 -1.6752533 -0.7722068 -0.7441418 -0.4920495 -0.4889069 -0.4794645 -0.4747865 -0.4302322 -0.3736864 -0.1741474 -0.1221362 0.2829387 0.2878599 0.3455851 0.3482929 0.3495242 0.3523051 0.3616444 0.3622012 0.3704882 0.3992344 0.4206031 0.4511376 0.4613427 0.4998552 0.5037470 0.5128265 0.5341204 0.5578907 0.6867842 0.7006974 0.7300079 0.7385573 0.8311744 0.8590542 0.8657682 0.8758366 0.8769993 0.8928222 0.8950553 0.8982194 0.9009806 0.9044996 0.9057308 0.9175902 0.9201796 0.9229051 0.9397534 0.9508378 0.9580864 0.9854798 0.9948952 1.0039722 1.0488010 1.0744505 1.1028573 1.1303433 1.1501066 1.1632355 1.2167020 1.2730566 1.2920443 1.3051752 1.3480540 1.3866378 1.4067402 1.4761119 1.5246567 1.5529783 1.6111430 1.6303351 1.7070315 1.7582176 1.7665984 1.7965590 1.8624159 1.9037442 1.9302350 1.9609980 1.9779315 1.9902702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1629.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 643.575 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.37037 0.50000 77 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3172829 -3.3171861 -3.3152601 -3.3151611 -3.3047139 -3.3042668 -1.6822633 -1.6752536 -0.7722082 -0.7441462 -0.4919274 -0.4889073 -0.4794985 -0.4747865 -0.4303121 -0.3737332 -0.1740363 -0.1221736 0.2828648 0.2877960 0.3454557 0.3482376 0.3498816 0.3524491 0.3614567 0.3617245 0.3699659 0.3995788 0.4212147 0.4510008 0.4614233 0.4999527 0.5037287 0.5127801 0.5341316 0.5574912 0.6873164 0.7016735 0.7311473 0.7383844 0.8309170 0.8594241 0.8654258 0.8759917 0.8768153 0.8930099 0.8957512 0.8977092 0.9009660 0.9044898 0.9054384 0.9189214 0.9194530 0.9222223 0.9393025 0.9507389 0.9566459 0.9861382 0.9964658 1.0036517 1.0484306 1.0721745 1.1058002 1.1299656 1.1521971 1.1568137 1.2153571 1.2750644 1.2908667 1.3061449 1.3480955 1.3879840 1.4077111 1.4784981 1.5261511 1.5514563 1.6106786 1.6384890 1.7286492 1.7467347 1.7622054 1.7854245 1.8551346 1.9082544 1.9312252 1.9592946 1.9727496 1.9889864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1788.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1233.892 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.199 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.00000 78 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3170112 -3.3169051 -3.3155461 -3.3154401 -3.3046534 -3.3043274 -1.6809514 -1.6758609 -0.7711816 -0.7514440 -0.4924500 -0.4866310 -0.4808234 -0.4763959 -0.4205105 -0.3793109 -0.1662817 -0.1264028 0.2810618 0.2833846 0.3472031 0.3488860 0.3523558 0.3552809 0.3672618 0.3735899 0.3812251 0.3874272 0.4160664 0.4555036 0.4608313 0.4951625 0.4989045 0.5046392 0.5349355 0.5567330 0.6883275 0.6909467 0.7105494 0.7309032 0.8382547 0.8530165 0.8698412 0.8712457 0.8861790 0.8915923 0.8934686 0.9007395 0.9028937 0.9038281 0.9080355 0.9128862 0.9193726 0.9290770 0.9484946 0.9523492 0.9668050 0.9763306 0.9914181 0.9954562 1.0705458 1.0723566 1.1152817 1.1176986 1.1584430 1.1986476 1.2479736 1.2775454 1.2911948 1.3170157 1.3611917 1.3623901 1.3898687 1.4232692 1.4853972 1.5785913 1.5891596 1.6172136 1.6485912 1.7299661 1.7931821 1.8792280 1.8985930 1.9009052 1.9040629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1739.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 982.600 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.351 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.40741 0.08333 79 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170115 -3.3169047 -3.3155467 -3.3154405 -3.3046536 -3.3043254 -1.6809511 -1.6758611 -0.7711836 -0.7514478 -0.4923526 -0.4866313 -0.4808110 -0.4763958 -0.4206042 -0.3793760 -0.1661697 -0.1264136 0.2807026 0.2833766 0.3474207 0.3489680 0.3524024 0.3552707 0.3667865 0.3733870 0.3809377 0.3877527 0.4166727 0.4555127 0.4607252 0.4952605 0.4989065 0.5045776 0.5349245 0.5563937 0.6887825 0.6916850 0.7114752 0.7310068 0.8379944 0.8533268 0.8696078 0.8714088 0.8854139 0.8917225 0.8936512 0.9006998 0.9025335 0.9038902 0.9078105 0.9131097 0.9193714 0.9288685 0.9464060 0.9519224 0.9691680 0.9775646 0.9865051 0.9978723 1.0692095 1.0746446 1.1134590 1.1162983 1.1583975 1.1974367 1.2483201 1.2711048 1.2949931 1.3162581 1.3620198 1.3643655 1.3875414 1.4339190 1.4871034 1.5798683 1.5869399 1.6170190 1.6503085 1.7303113 1.7905955 1.8713225 1.8999765 1.9028965 1.9062034 1.9979391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1669.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1241.147 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.16667 80 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170118 -3.3169050 -3.3155463 -3.3154392 -3.3046510 -3.3043260 -1.6809505 -1.6758616 -0.7711901 -0.7514583 -0.4920842 -0.4866315 -0.4807785 -0.4763949 -0.4208587 -0.3795546 -0.1658627 -0.1264446 0.2799012 0.2831638 0.3480469 0.3492407 0.3525184 0.3552511 0.3654889 0.3728946 0.3801329 0.3886104 0.4182716 0.4555453 0.4604427 0.4955314 0.4989078 0.5044190 0.5348945 0.5554673 0.6900600 0.6937266 0.7140219 0.7312428 0.8374156 0.8542442 0.8689672 0.8716940 0.8836215 0.8919570 0.8941920 0.9009756 0.9022192 0.9043571 0.9068398 0.9138935 0.9195126 0.9291847 0.9418542 0.9509225 0.9742628 0.9791150 0.9808219 0.9987318 1.0657376 1.0809781 1.1033546 1.1188172 1.1571976 1.1920783 1.2458846 1.2683610 1.2967760 1.3141564 1.3641341 1.3643540 1.3942995 1.4523153 1.4929538 1.5814024 1.5845529 1.6158733 1.6561530 1.7310348 1.7833809 1.8556546 1.8980820 1.9089644 1.9097622 1.9848502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 686.817 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.498 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.40741 0.25000 81 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170111 -3.3169041 -3.3155463 -3.3154392 -3.3046510 -3.3043255 -1.6809496 -1.6758627 -0.7711994 -0.7514726 -0.4917090 -0.4866324 -0.4807438 -0.4763941 -0.4212064 -0.3797994 -0.1654408 -0.1264903 0.2790645 0.2825959 0.3490152 0.3497382 0.3526418 0.3552740 0.3636462 0.3723306 0.3789741 0.3896922 0.4202959 0.4556078 0.4600400 0.4959134 0.4988888 0.5041982 0.5348686 0.5542077 0.6918729 0.6965966 0.7175471 0.7314971 0.8367340 0.8554117 0.8677408 0.8722168 0.8813769 0.8917494 0.8950317 0.9009479 0.9020686 0.9044712 0.9059517 0.9148663 0.9198801 0.9290900 0.9368583 0.9499185 0.9718794 0.9793496 0.9858318 0.9974660 1.0612249 1.0894596 1.0919106 1.1217507 1.1541150 1.1819767 1.2397287 1.2753596 1.2961939 1.3111363 1.3620445 1.3676631 1.4080572 1.4664875 1.5034708 1.5745774 1.5948131 1.6134768 1.6669932 1.7315460 1.7733440 1.8361967 1.8886060 1.9110144 1.9185043 1.9721686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1003.049 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.704 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.40741 0.33333 82 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170108 -3.3169036 -3.3155468 -3.3154386 -3.3046520 -3.3043270 -1.6809486 -1.6758636 -0.7712086 -0.7514881 -0.4913231 -0.4866325 -0.4807178 -0.4763935 -0.4215553 -0.3800456 -0.1650157 -0.1265395 0.2784558 0.2817760 0.3501647 0.3504392 0.3526755 0.3554301 0.3615689 0.3718791 0.3777258 0.3907078 0.4221635 0.4556972 0.4596316 0.4963227 0.4988455 0.5039808 0.5348492 0.5529563 0.6937739 0.6995487 0.7211342 0.7316625 0.8361804 0.8568303 0.8664038 0.8729051 0.8792242 0.8914284 0.8955270 0.9011214 0.9021347 0.9046345 0.9047269 0.9163068 0.9201098 0.9280832 0.9330230 0.9492808 0.9658435 0.9833158 0.9913554 0.9953733 1.0571242 1.0818668 1.0981970 1.1240032 1.1505039 1.1698812 1.2355061 1.2818457 1.2983057 1.3079339 1.3609743 1.3711619 1.4187392 1.4755102 1.5148383 1.5683431 1.6105396 1.6106271 1.6831189 1.7317435 1.7642504 1.8127181 1.8699709 1.9105527 1.9303905 1.9641981 1.9914580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1696.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 865.738 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.507 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.40741 0.41667 83 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170107 -3.3169036 -3.3155476 -3.3154387 -3.3046522 -3.3043272 -1.6809479 -1.6758643 -0.7712154 -0.7514997 -0.4910326 -0.4866330 -0.4807055 -0.4763931 -0.4218108 -0.3802269 -0.1647022 -0.1265779 0.2781739 0.2810004 0.3511733 0.3512025 0.3525329 0.3558755 0.3595873 0.3716121 0.3767432 0.3914086 0.4234413 0.4557841 0.4593293 0.4966484 0.4987862 0.5038195 0.5348463 0.5520455 0.6952370 0.7017764 0.7238154 0.7317095 0.8358078 0.8579583 0.8652215 0.8733851 0.8779196 0.8909892 0.8958183 0.9010505 0.9017776 0.9037003 0.9045615 0.9177374 0.9197198 0.9262329 0.9317231 0.9487909 0.9619513 0.9858740 0.9936550 0.9957340 1.0545566 1.0747569 1.1049164 1.1251314 1.1488613 1.1590465 1.2336211 1.2831731 1.3039531 1.3054724 1.3606837 1.3738569 1.4234714 1.4813379 1.5230645 1.5638600 1.6080479 1.6255647 1.7030824 1.7317543 1.7598124 1.7871731 1.8495762 1.9088822 1.9417525 1.9610521 1.9841003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1711.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 857.542 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.287 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.40741 0.50000 84 MATRIX SIZE 1020 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3170107 -3.3169027 -3.3155486 -3.3154398 -3.3046541 -3.3043268 -1.6809477 -1.6758645 -0.7712175 -0.7515038 -0.4909246 -0.4866337 -0.4807023 -0.4763928 -0.4219037 -0.3802935 -0.1645873 -0.1265928 0.2781209 0.2806647 0.3515851 0.3516568 0.3523236 0.3563786 0.3584833 0.3715271 0.3763705 0.3916573 0.4238854 0.4558199 0.4592151 0.4967730 0.4987566 0.5037562 0.5348466 0.5517154 0.6957854 0.7026031 0.7248165 0.7317208 0.8357946 0.8580994 0.8646271 0.8737425 0.8775211 0.8904163 0.8958364 0.9013413 0.9015645 0.9032928 0.9045430 0.9185617 0.9194360 0.9250669 0.9312819 0.9488166 0.9606040 0.9866637 0.9929557 0.9973585 1.0537811 1.0722840 1.1074393 1.1253913 1.1501297 1.1531159 1.2331869 1.2830883 1.3045126 1.3066976 1.3606461 1.3748820 1.4244868 1.4834511 1.5261892 1.5622041 1.6070979 1.6313828 1.7192049 1.7269649 1.7625129 1.7706204 1.8401078 1.9079869 1.9469558 1.9606624 1.9820247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1602.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 688.296 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.566 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.44444 0.00000 85 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3167272 -3.3166151 -3.3158418 -3.3157296 -3.3045889 -3.3043909 -1.6797024 -1.6766171 -0.7693457 -0.7576424 -0.4905805 -0.4843828 -0.4830801 -0.4781786 -0.4117775 -0.3865955 -0.1569094 -0.1324404 0.2782270 0.2800753 0.3493132 0.3516624 0.3539072 0.3561650 0.3671098 0.3798046 0.3812219 0.3863259 0.4224981 0.4483145 0.4691786 0.4928261 0.4952217 0.4956708 0.5369866 0.5503069 0.6945563 0.6965351 0.7066710 0.7220290 0.8414759 0.8508074 0.8685843 0.8686995 0.8878704 0.8910929 0.8953853 0.9002570 0.9038476 0.9040165 0.9100746 0.9134755 0.9176224 0.9261724 0.9429765 0.9475513 0.9695966 0.9759285 0.9911633 0.9941241 1.0769393 1.0832501 1.1035231 1.1141034 1.1637682 1.1864676 1.2721338 1.2842997 1.2867988 1.3263468 1.3526470 1.3651276 1.3985856 1.4136334 1.5013529 1.5828046 1.6001336 1.6182550 1.6533702 1.6921371 1.7956245 1.8610767 1.8877175 1.9025340 1.9325174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 668.208 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.953 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.44444 0.08333 86 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167271 -3.3166146 -3.3158417 -3.3157296 -3.3045888 -3.3043893 -1.6797021 -1.6766173 -0.7693485 -0.7576465 -0.4904940 -0.4843828 -0.4830435 -0.4781785 -0.4118754 -0.3866747 -0.1568076 -0.1324208 0.2778623 0.2798898 0.3494572 0.3517773 0.3540202 0.3561472 0.3668208 0.3798930 0.3814319 0.3861837 0.4227715 0.4482667 0.4690865 0.4929335 0.4952498 0.4956030 0.5369572 0.5500626 0.6952151 0.6969815 0.7074264 0.7222627 0.8413581 0.8511080 0.8684014 0.8689256 0.8872642 0.8910737 0.8955128 0.9003665 0.9034434 0.9043200 0.9099937 0.9137667 0.9178295 0.9261983 0.9414189 0.9473864 0.9712786 0.9772545 0.9876906 0.9946909 1.0793002 1.0812869 1.1050512 1.1103568 1.1631820 1.1855791 1.2675903 1.2842804 1.2889534 1.3258861 1.3531736 1.3640564 1.3994592 1.4249180 1.5027304 1.5840753 1.5979841 1.6174026 1.6550088 1.6927609 1.7920016 1.8523220 1.8918438 1.9027953 1.9350918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1603.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 452.175 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.248 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.44444 0.16667 87 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167271 -3.3166146 -3.3158411 -3.3157289 -3.3045868 -3.3043895 -1.6797018 -1.6766176 -0.7693572 -0.7576575 -0.4902570 -0.4843830 -0.4829439 -0.4781781 -0.4121432 -0.3868926 -0.1565284 -0.1323685 0.2769718 0.2792792 0.3498604 0.3521436 0.3543135 0.3560975 0.3660383 0.3801449 0.3819842 0.3857333 0.4235158 0.4481472 0.4688331 0.4932209 0.4953223 0.4954198 0.5368708 0.5493958 0.6970200 0.6982270 0.7095125 0.7228683 0.8411043 0.8518902 0.8678854 0.8693316 0.8856341 0.8908432 0.8958230 0.9003989 0.9031024 0.9044877 0.9092767 0.9145569 0.9182884 0.9262611 0.9380906 0.9467949 0.9754688 0.9806716 0.9815830 0.9933271 1.0761815 1.0856013 1.1010696 1.1088770 1.1607319 1.1814501 1.2595847 1.2878220 1.2902325 1.3245887 1.3546293 1.3614653 1.4094784 1.4441650 1.5075531 1.5885028 1.5925022 1.6145972 1.6603818 1.6942651 1.7820684 1.8353883 1.8941211 1.9031037 1.9426061 1.9877039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 726.682 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.507 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.44444 0.25000 88 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167273 -3.3166152 -3.3158406 -3.3157270 -3.3045864 -3.3043901 -1.6797012 -1.6766182 -0.7693684 -0.7576719 -0.4899281 -0.4843829 -0.4828125 -0.4781774 -0.4125104 -0.3871907 -0.1561452 -0.1322993 0.2759345 0.2782743 0.3504607 0.3527653 0.3546908 0.3560422 0.3649646 0.3805100 0.3826818 0.3849733 0.4245061 0.4480051 0.4684826 0.4936295 0.4951678 0.4953980 0.5367631 0.5484893 0.6995326 0.6999867 0.7124016 0.7236406 0.8410288 0.8531860 0.8671836 0.8698567 0.8834101 0.8902328 0.8962537 0.9006324 0.9027472 0.9043276 0.9082228 0.9157514 0.9188033 0.9259566 0.9346305 0.9459309 0.9752544 0.9807106 0.9855688 0.9903015 1.0697659 1.0900628 1.0938081 1.1135530 1.1560141 1.1730980 1.2539756 1.2873456 1.2975487 1.3227596 1.3567093 1.3599807 1.4229502 1.4604973 1.5170828 1.5856211 1.5978129 1.6102570 1.6702062 1.6958818 1.7688842 1.8165974 1.8863536 1.9015378 1.9541825 1.9742314 1.9996427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1732.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 679.418 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.902 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.44444 0.33333 89 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167270 -3.3166140 -3.3158405 -3.3157260 -3.3045863 -3.3043886 -1.6797006 -1.6766187 -0.7693795 -0.7576858 -0.4895924 -0.4843829 -0.4826849 -0.4781773 -0.4128780 -0.3874905 -0.1557595 -0.1322328 0.2750831 0.2770972 0.3511297 0.3535613 0.3550176 0.3560039 0.3638570 0.3809303 0.3833351 0.3840239 0.4254579 0.4478957 0.4681299 0.4940740 0.4949104 0.4954417 0.5366695 0.5475923 0.7018223 0.7020985 0.7153419 0.7243777 0.8411082 0.8545284 0.8663708 0.8705678 0.8814161 0.8893867 0.8967157 0.9008543 0.9026142 0.9043091 0.9072737 0.9170120 0.9191444 0.9249514 0.9320584 0.9452978 0.9699925 0.9851620 0.9871014 0.9910261 1.0641286 1.0801478 1.1018714 1.1175844 1.1506349 1.1626384 1.2518011 1.2853530 1.3073190 1.3208092 1.3589138 1.3599052 1.4327674 1.4706175 1.5300008 1.5791213 1.6055803 1.6120694 1.6835869 1.6973435 1.7571952 1.7969595 1.8685260 1.8950728 1.9661630 1.9680910 1.9858559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1761.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1358.836 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.192 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.44444 0.41667 90 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167279 -3.3166127 -3.3158410 -3.3157258 -3.3045863 -3.3043902 -1.6797002 -1.6766190 -0.7693880 -0.7576960 -0.4893417 -0.4843828 -0.4825943 -0.4781770 -0.4131485 -0.3877108 -0.1554758 -0.1321859 0.2746256 0.2760760 0.3516739 0.3543343 0.3551423 0.3559974 0.3629944 0.3813607 0.3831076 0.3837913 0.4261323 0.4478392 0.4678716 0.4944365 0.4947280 0.4954285 0.5365982 0.5469420 0.7032265 0.7040099 0.7175315 0.7248891 0.8413646 0.8555536 0.8655885 0.8712374 0.8799347 0.8886269 0.8967377 0.9008650 0.9024514 0.9042258 0.9064956 0.9182805 0.9193372 0.9234709 0.9307224 0.9449697 0.9663978 0.9848017 0.9881628 0.9953426 1.0603445 1.0733195 1.1078247 1.1201114 1.1471819 1.1534721 1.2514872 1.2838030 1.3152027 1.3192940 1.3602816 1.3606264 1.4372183 1.4757338 1.5413107 1.5745606 1.6021331 1.6259924 1.6939695 1.7021584 1.7527974 1.7769094 1.8486869 1.8863673 1.9639924 1.9790234 1.9809185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 873.180 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.175 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.44444 0.50000 91 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3167278 -3.3166125 -3.3158416 -3.3157267 -3.3045889 -3.3043903 -1.6797000 -1.6766192 -0.7693915 -0.7577009 -0.4892490 -0.4843832 -0.4825623 -0.4781770 -0.4132480 -0.3877914 -0.1553716 -0.1321696 0.2745317 0.2756303 0.3518859 0.3547710 0.3550501 0.3559982 0.3626626 0.3816399 0.3826257 0.3839480 0.4263677 0.4478212 0.4677679 0.4945838 0.4946582 0.4954019 0.5365664 0.5467034 0.7037432 0.7047040 0.7183293 0.7250496 0.8413745 0.8558620 0.8651923 0.8713294 0.8793498 0.8880238 0.8965162 0.9007489 0.9022758 0.9040807 0.9059832 0.9182442 0.9190898 0.9227034 0.9303750 0.9447530 0.9650551 0.9838428 0.9892038 0.9968988 1.0590906 1.0705963 1.1099912 1.1209022 1.1474818 1.1482730 1.2515373 1.2831969 1.3182422 1.3186525 1.3604936 1.3612315 1.4382096 1.4772752 1.5458736 1.5728636 1.6008118 1.6316731 1.6960308 1.7075375 1.7592283 1.7605866 1.8396127 1.8823996 1.9637244 1.9768172 1.9866740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1621.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 965.666 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.553 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.48148 0.00000 92 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3164358 -3.3163201 -3.3161403 -3.3160236 -3.3045228 -3.3044565 -1.6785498 -1.6775162 -0.7665428 -0.7626646 -0.4882260 -0.4856368 -0.4821999 -0.4801221 -0.4030773 -0.3946061 -0.1479270 -0.1396769 0.2771587 0.2778578 0.3517689 0.3534957 0.3542775 0.3543425 0.3704930 0.3754877 0.3849033 0.3875201 0.4305187 0.4395734 0.4778410 0.4867041 0.4920601 0.4929058 0.5402709 0.5447367 0.6986195 0.7027192 0.7048473 0.7133394 0.8450281 0.8481572 0.8674942 0.8676402 0.8893791 0.8903096 0.8970511 0.8987117 0.9040786 0.9041382 0.9145388 0.9145670 0.9159454 0.9205814 0.9423635 0.9439976 0.9726778 0.9747277 0.9915454 0.9926316 1.0839340 1.0930221 1.0954712 1.1062213 1.1696517 1.1769442 1.2779219 1.2822079 1.3129031 1.3353277 1.3433160 1.3440381 1.4054478 1.4096614 1.5333638 1.5658192 1.6091740 1.6153879 1.6596528 1.6698660 1.8058764 1.8284072 1.8958328 1.9007796 1.9635269 1.9929491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1109.811 Mflops Seclr4(Backtransform (CPU)) : 0.090 250.493 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.6, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.48148 0.08333 93 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164357 -3.3163197 -3.3161398 -3.3160235 -3.3045227 -3.3044553 -1.6785496 -1.6775162 -0.7665459 -0.7626683 -0.4881530 -0.4855806 -0.4821999 -0.4801215 -0.4031736 -0.3946960 -0.1478463 -0.1396251 0.2768091 0.2775628 0.3518248 0.3536351 0.3543281 0.3544198 0.3704131 0.3755648 0.3850618 0.3875962 0.4305375 0.4395054 0.4777581 0.4866305 0.4921547 0.4929751 0.5401941 0.5445886 0.6992369 0.7033646 0.7052564 0.7136695 0.8450793 0.8483636 0.8675503 0.8677180 0.8888675 0.8901137 0.8972472 0.8989259 0.9040404 0.9042287 0.9144581 0.9149384 0.9162486 0.9203789 0.9415627 0.9436503 0.9740991 0.9760852 0.9894380 0.9917009 1.0861572 1.0929163 1.0949233 1.1030514 1.1687970 1.1760643 1.2749858 1.2815564 1.3136303 1.3351948 1.3427623 1.3442501 1.4097735 1.4176849 1.5347565 1.5671986 1.6072783 1.6139145 1.6611204 1.6709342 1.8012068 1.8225553 1.8970277 1.9011769 1.9668467 1.9969520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1063.868 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.686 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.48148 0.16667 94 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164357 -3.3163192 -3.3161395 -3.3160229 -3.3045208 -3.3044548 -1.6785496 -1.6775163 -0.7665558 -0.7626790 -0.4879542 -0.4854266 -0.4822000 -0.4801213 -0.4034372 -0.3949416 -0.1476258 -0.1394844 0.2758947 0.2767289 0.3519778 0.3540434 0.3542879 0.3548049 0.3702005 0.3757669 0.3854786 0.3877522 0.4305989 0.4393302 0.4775294 0.4864243 0.4924078 0.4931465 0.5399779 0.5441743 0.7009204 0.7051393 0.7063854 0.7145809 0.8452722 0.8489278 0.8674785 0.8678983 0.8877599 0.8895780 0.8973303 0.8989505 0.9036480 0.9040586 0.9138018 0.9157216 0.9168354 0.9199086 0.9396270 0.9427644 0.9778319 0.9797042 0.9847525 0.9885370 1.0863131 1.0920277 1.0950031 1.0999229 1.1655354 1.1723863 1.2700532 1.2796208 1.3164076 1.3348068 1.3426055 1.3447906 1.4221669 1.4335522 1.5394673 1.5719696 1.6022479 1.6097950 1.6655382 1.6737758 1.7890640 1.8084881 1.8972252 1.9008242 1.9762569 1.9959615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1054.284 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.523 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.48148 0.25000 95 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164357 -3.3163194 -3.3161384 -3.3160229 -3.3045207 -3.3044552 -1.6785494 -1.6775165 -0.7665696 -0.7626940 -0.4876802 -0.4852175 -0.4822004 -0.4801213 -0.4037989 -0.3952791 -0.1473243 -0.1392932 0.2747206 0.2755451 0.3521935 0.3542232 0.3546651 0.3553370 0.3699204 0.3760307 0.3860031 0.3878472 0.4306944 0.4391067 0.4772107 0.4861389 0.4927584 0.4933695 0.5396916 0.5436154 0.7032478 0.7075870 0.7079441 0.7158052 0.8454559 0.8497351 0.8672345 0.8681815 0.8857764 0.8881966 0.8976015 0.8991384 0.9032631 0.9037822 0.9129834 0.9166265 0.9175441 0.9189620 0.9376160 0.9414406 0.9792882 0.9826781 0.9841766 0.9844600 1.0779672 1.0851042 1.0993626 1.1060427 1.1594513 1.1651797 1.2669133 1.2781475 1.3213698 1.3342375 1.3441494 1.3455517 1.4358266 1.4486197 1.5488587 1.5816127 1.5956138 1.6040555 1.6728425 1.6775739 1.7736770 1.7916296 1.8904177 1.8958709 1.9806692 1.9900078 1.9902335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 902.170 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.759 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.48148 0.33333 96 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164359 -3.3163185 -3.3161375 -3.3160203 -3.3045200 -3.3044551 -1.6785491 -1.6775166 -0.7665810 -0.7627069 -0.4874027 -0.4850079 -0.4821997 -0.4801206 -0.4041613 -0.3956175 -0.1470217 -0.1391026 0.2736295 0.2743134 0.3524296 0.3541518 0.3553718 0.3558749 0.3696548 0.3762783 0.3865111 0.3877926 0.4308124 0.4389118 0.4768999 0.4858544 0.4931291 0.4935795 0.5394198 0.5430592 0.7056287 0.7095584 0.7100846 0.7170407 0.8460845 0.8507583 0.8671626 0.8685510 0.8838841 0.8867124 0.8980619 0.8994035 0.9032854 0.9038312 0.9119568 0.9176219 0.9178754 0.9185548 0.9362716 0.9405833 0.9745538 0.9802130 0.9875055 0.9896368 1.0706049 1.0761026 1.1063670 1.1116588 1.1522966 1.1563692 1.2661877 1.2776318 1.3274127 1.3336729 1.3463870 1.3467975 1.4453265 1.4585231 1.5622809 1.5893067 1.5958812 1.5983197 1.6810511 1.6822331 1.7602110 1.7758838 1.8745229 1.8835580 1.9711585 1.9782298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1614.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 810.482 Mflops Seclr4(Backtransform (CPU)) : 0.090 244.173 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.48148 0.41667 97 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3164341 -3.3163168 -3.3161379 -3.3160207 -3.3045218 -3.3044551 -1.6785489 -1.6775167 -0.7665909 -0.7627164 -0.4871973 -0.4848547 -0.4821994 -0.4801204 -0.4044273 -0.3958658 -0.1467996 -0.1389640 0.2729060 0.2733576 0.3526137 0.3540849 0.3559638 0.3562461 0.3694690 0.3764511 0.3869117 0.3876078 0.4309096 0.4387891 0.4766696 0.4856526 0.4934257 0.4937085 0.5392219 0.5426650 0.7073795 0.7107663 0.7119246 0.7179470 0.8467298 0.8516441 0.8668760 0.8689355 0.8824862 0.8854981 0.8979839 0.8995321 0.9032744 0.9039269 0.9113004 0.9168821 0.9185782 0.9190120 0.9353738 0.9401629 0.9713529 0.9774251 0.9910073 0.9936399 1.0655598 1.0700572 1.1113226 1.1154598 1.1469222 1.1490288 1.2665952 1.2775142 1.3324913 1.3331911 1.3470057 1.3491642 1.4497676 1.4632728 1.5748212 1.5847805 1.5941660 1.6100612 1.6828781 1.6905335 1.7537421 1.7636204 1.8561956 1.8688423 1.9680218 1.9731812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 693.805 Mflops Seclr4(Backtransform (CPU)) : 0.110 199.383 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.48148 0.50000 98 MATRIX SIZE 1010 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3164342 -3.3163167 -3.3161382 -3.3160206 -3.3045222 -3.3044555 -1.6785488 -1.6775167 -0.7665946 -0.7627210 -0.4871216 -0.4847990 -0.4821995 -0.4801205 -0.4045252 -0.3959572 -0.1467182 -0.1389133 0.2726805 0.2729719 0.3526855 0.3540559 0.3562345 0.3563388 0.3694032 0.3765166 0.3871340 0.3874342 0.4309488 0.4387486 0.4765869 0.4855797 0.4935493 0.4937409 0.5391451 0.5425168 0.7080257 0.7112189 0.7126024 0.7182773 0.8469702 0.8520344 0.8667960 0.8690041 0.8819916 0.8851076 0.8980316 0.8994807 0.9032813 0.9039327 0.9109360 0.9164790 0.9190460 0.9192617 0.9349797 0.9398803 0.9702293 0.9764322 0.9923155 0.9951536 1.0638210 1.0677374 1.1131691 1.1168061 1.1455218 1.1455421 1.2668559 1.2774728 1.3330258 1.3344899 1.3472455 1.3500917 1.4508791 1.4646010 1.5800570 1.5832008 1.5927023 1.6161569 1.6831583 1.6938081 1.7557619 1.7558261 1.8478145 1.8621111 1.9677039 1.9720489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1627.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 684.848 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.032 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.03704 0.00000 99 MATRIX SIZE 1019 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3187505 -3.3186650 -3.3137093 -3.3136261 -3.3050653 -3.3039343 -1.6911714 -1.6739573 -0.7680191 -0.6636895 -0.5042989 -0.4991544 -0.4775700 -0.4697208 -0.4686005 -0.3777007 -0.2197495 -0.1125596 0.2705565 0.3073223 0.3156734 0.3304959 0.3307654 0.3440311 0.3440923 0.3594030 0.4017992 0.4038019 0.4052886 0.4504063 0.4529594 0.5169814 0.5490933 0.5787721 0.5811804 0.5819028 0.6098380 0.7374785 0.7838749 0.7913046 0.7949871 0.8279934 0.8755004 0.8809962 0.8875262 0.8897822 0.8972679 0.8987147 0.9003474 0.9046437 0.9107783 0.9123747 0.9165689 0.9203667 0.9240095 0.9241614 0.9583049 0.9744306 1.0017865 1.0346285 1.0492080 1.0855008 1.1173769 1.1192294 1.1297815 1.1319262 1.1344009 1.2353882 1.2936027 1.2988562 1.3092837 1.3960325 1.4341527 1.4529091 1.4860088 1.5040913 1.5179187 1.5707745 1.6739184 1.6775672 1.7287162 1.7504954 1.7537378 1.9034232 1.9361867 1.9486248 1.9673154 1.9948561 1.9991192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 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) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1694.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 718.830 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.665 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.03704 0.03704 0.08333 100 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187497 -3.3186647 -3.3137090 -3.3136260 -3.3050648 -3.3039354 -1.6911707 -1.6739582 -0.7680080 -0.6636864 -0.5043179 -0.4991549 -0.4778515 -0.4696914 -0.4685996 -0.3771521 -0.2202292 -0.1123367 0.2691749 0.3077572 0.3155929 0.3291058 0.3293397 0.3458214 0.3460687 0.3607407 0.4017067 0.4029782 0.4045721 0.4507079 0.4532236 0.5173258 0.5490858 0.5787829 0.5819471 0.5821169 0.6098520 0.7351227 0.7801115 0.7942869 0.7947313 0.8275741 0.8751780 0.8809863 0.8881646 0.8905017 0.8973345 0.8987324 0.9003562 0.9046733 0.9104271 0.9119109 0.9175153 0.9209118 0.9237589 0.9249376 0.9578110 0.9749280 1.0029513 1.0297743 1.0498446 1.0913573 1.1160451 1.1166320 1.1290283 1.1349462 1.1356461 1.2303604 1.2918592 1.2961890 1.3062448 1.4024449 1.4362233 1.4554096 1.4852014 1.5037085 1.5079437 1.5890336 1.6741582 1.6776623 1.7276018 1.7490543 1.7518237 1.9032766 1.9347310 1.9463558 1.9586881 1.9968907 1.9994933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1597.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 801.947 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.236 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.03704 0.16667 101 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187502 -3.3186645 -3.3137096 -3.3136241 -3.3050611 -3.3039390 -1.6911687 -1.6739606 -0.7679759 -0.6636860 -0.5043716 -0.4991561 -0.4785975 -0.4696210 -0.4685977 -0.3756543 -0.2215430 -0.1117342 0.2656822 0.3087552 0.3153710 0.3263550 0.3264991 0.3497718 0.3505474 0.3642821 0.4006402 0.4009747 0.4030283 0.4514917 0.4539342 0.5182816 0.5490614 0.5788258 0.5820736 0.5848083 0.6098905 0.7287868 0.7739296 0.7938319 0.7981614 0.8265201 0.8744591 0.8810105 0.8901517 0.8923284 0.8979344 0.8994600 0.9005346 0.9051301 0.9104170 0.9111353 0.9188386 0.9218741 0.9232072 0.9276890 0.9564324 0.9758240 1.0068324 1.0198553 1.0516323 1.1018668 1.1085623 1.1138783 1.1328697 1.1389172 1.1401453 1.2175712 1.2864620 1.2892067 1.2973001 1.4183546 1.4409315 1.4620119 1.4810609 1.4996064 1.5035824 1.6236443 1.6753449 1.6783131 1.7240089 1.7446922 1.7463116 1.9027216 1.9322079 1.9378399 1.9429657 1.9997936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3988.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1583.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 732.579 Mflops Seclr4(Backtransform (CPU)) : 0.120 194.803 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.03704 0.25000 102 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187514 -3.3186662 -3.3137089 -3.3136241 -3.3050601 -3.3039405 -1.6911655 -1.6739640 -0.7679302 -0.6636911 -0.5044475 -0.4991586 -0.4795714 -0.4695441 -0.4685960 -0.3736087 -0.2233476 -0.1109248 0.2614093 0.3098003 0.3150771 0.3236763 0.3237141 0.3544135 0.3559632 0.3688532 0.3971069 0.3982571 0.4024210 0.4524940 0.4548391 0.5196291 0.5490289 0.5788744 0.5822562 0.5888282 0.6099371 0.7202299 0.7678429 0.7922781 0.8008527 0.8254152 0.8738608 0.8809750 0.8930399 0.8945776 0.8993116 0.9008013 0.9009279 0.9058911 0.9103438 0.9108049 0.9193229 0.9219601 0.9221156 0.9315014 0.9545192 0.9770049 1.0095514 1.0141859 1.0540908 1.0982907 1.1074901 1.1106221 1.1433451 1.1440621 1.1486274 1.2010688 1.2783880 1.2799931 1.2830602 1.4315820 1.4466092 1.4705663 1.4803186 1.5012249 1.5070943 1.6541034 1.6797095 1.6814864 1.7195490 1.7377331 1.7383355 1.9019762 1.9111268 1.9343724 1.9427035 1.9985195 1.9987579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 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) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4035.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1626.190 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 869.898 Mflops Seclr4(Backtransform (CPU)) : 0.120 196.327 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.03704 0.03704 0.33333 103 MATRIX SIZE 1029 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187514 -3.3186669 -3.3137090 -3.3136237 -3.3050601 -3.3039411 -1.6911623 -1.6739674 -0.7678847 -0.6636906 -0.5045274 -0.4991602 -0.4804996 -0.4694821 -0.4685938 -0.3715598 -0.2251655 -0.1101297 0.2575586 0.3106344 0.3147871 0.3215172 0.3215891 0.3589913 0.3615124 0.3731897 0.3928984 0.3946102 0.4023006 0.4534214 0.4556909 0.5210063 0.5489965 0.5789219 0.5824325 0.5933482 0.6099833 0.7116043 0.7628178 0.7904704 0.8022969 0.8247828 0.8735383 0.8805828 0.8956724 0.8965473 0.9003958 0.9018278 0.9022495 0.9065056 0.9102656 0.9106616 0.9189605 0.9204232 0.9228189 0.9342168 0.9525161 0.9794760 1.0008245 1.0245934 1.0566399 1.0879746 1.1068696 1.1087626 1.1480177 1.1503880 1.1690048 1.1844450 1.2644786 1.2700006 1.2709449 1.4310356 1.4554056 1.4788139 1.4833253 1.5031353 1.5275344 1.6554584 1.6820347 1.6933562 1.7246207 1.7293019 1.7366293 1.8870827 1.9016634 1.9393521 1.9468777 1.9923353 1.9924234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1621.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 998.965 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.945 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.03704 0.41667 104 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187513 -3.3186659 -3.3137088 -3.3136227 -3.3050604 -3.3039407 -1.6911600 -1.6739700 -0.7678517 -0.6636900 -0.5045883 -0.4991614 -0.4811545 -0.4694438 -0.4685917 -0.3700555 -0.2265068 -0.1095561 0.2549445 0.3111643 0.3145756 0.3201207 0.3202852 0.3626415 0.3662971 0.3762897 0.3889140 0.3913581 0.4022704 0.4540574 0.4562939 0.5220299 0.5489709 0.5789602 0.5825637 0.5970733 0.6100272 0.7050930 0.7595002 0.7890576 0.8028372 0.8244612 0.8734273 0.8805256 0.8972790 0.8978259 0.9010489 0.9033194 0.9034096 0.9068197 0.9103230 0.9118230 0.9181519 0.9187669 0.9239072 0.9352389 0.9510185 0.9829957 0.9933522 1.0355744 1.0586014 1.0794232 1.1032690 1.1088636 1.1522074 1.1545146 1.1713915 1.1928489 1.2428782 1.2637913 1.2642754 1.4275661 1.4617783 1.4834531 1.4847180 1.5051410 1.5603202 1.6356911 1.6849371 1.6940236 1.7197633 1.7216746 1.7666526 1.8655347 1.9015623 1.9470445 1.9547760 1.9826232 1.9841323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4070.758 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1665.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1101.859 Mflops Seclr4(Backtransform (CPU)) : 0.120 199.692 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.03704 0.50000 105 MATRIX SIZE 1032 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3187530 -3.3186659 -3.3137106 -3.3136232 -3.3050605 -3.3039418 -1.6911592 -1.6739709 -0.7678398 -0.6636913 -0.5046116 -0.4991619 -0.4813895 -0.4694317 -0.4685910 -0.3695045 -0.2270004 -0.1093481 0.2540246 0.3113471 0.3144959 0.3196393 0.3198430 0.3641018 0.3684378 0.3774417 0.3870352 0.3899541 0.4022589 0.4542725 0.4565029 0.5224073 0.5489506 0.5789738 0.5826133 0.5985456 0.6100317 0.7026383 0.7583239 0.7885159 0.8029210 0.8242517 0.8734098 0.8804836 0.8976497 0.8982822 0.9012418 0.9035357 0.9040113 0.9068392 0.9107175 0.9125900 0.9175060 0.9175895 0.9245120 0.9353560 0.9504495 0.9868942 0.9875706 1.0410679 1.0593490 1.0754405 1.1016484 1.1088160 1.1544396 1.1560344 1.1658684 1.2127000 1.2237780 1.2614662 1.2617609 1.4261531 1.4640795 1.4829164 1.4868298 1.5060427 1.5859945 1.6141407 1.6864607 1.6942855 1.7167415 1.7183208 1.7850508 1.8533550 1.9014514 1.9516707 1.9611057 1.9755235 1.9800768 1.9895743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1734.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 993.512 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.439 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.07407 0.00000 106 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187433 -3.3185736 -3.3138034 -3.3136362 -3.3050524 -3.3039457 -1.6908196 -1.6739428 -0.7683447 -0.6685999 -0.5049150 -0.4947397 -0.4763570 -0.4723648 -0.4689504 -0.3749811 -0.2187816 -0.1125294 0.2728626 0.3057883 0.3171213 0.3298214 0.3314163 0.3438818 0.3459187 0.3622831 0.4001913 0.4033288 0.4037675 0.4480471 0.4537213 0.5169832 0.5473934 0.5728419 0.5769147 0.5815979 0.6148650 0.7380596 0.7691113 0.7910715 0.7964229 0.8372497 0.8753311 0.8821357 0.8863369 0.8895865 0.8953055 0.8983345 0.9001371 0.9062224 0.9108351 0.9148717 0.9175107 0.9219900 0.9227007 0.9279069 0.9627329 0.9769717 1.0040977 1.0377802 1.0419727 1.0811111 1.1057279 1.1145650 1.1317365 1.1374390 1.1439027 1.2470942 1.2890157 1.2988544 1.3078247 1.4040873 1.4197783 1.4500274 1.4921167 1.5052708 1.5169700 1.5685057 1.6733225 1.6849545 1.7413523 1.7539461 1.7659341 1.8998156 1.9236808 1.9493058 1.9759113 1.9986037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1694.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 832.330 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.897 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.03704 0.07407 0.08333 107 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187431 -3.3185735 -3.3138038 -3.3136358 -3.3050524 -3.3039470 -1.6908189 -1.6739437 -0.7683345 -0.6685992 -0.5049476 -0.4947529 -0.4766222 -0.4722897 -0.4689485 -0.3744925 -0.2192165 -0.1123329 0.2715121 0.3063921 0.3170333 0.3286819 0.3300252 0.3456726 0.3473334 0.3636078 0.3994408 0.4023156 0.4040339 0.4483331 0.4539373 0.5172854 0.5473850 0.5728501 0.5769684 0.5824784 0.6148909 0.7356593 0.7673461 0.7907712 0.7982044 0.8366597 0.8753646 0.8820909 0.8866412 0.8903802 0.8956879 0.8982406 0.9002601 0.9059941 0.9105778 0.9140652 0.9182137 0.9220115 0.9227944 0.9290719 0.9618432 0.9773258 1.0049437 1.0332619 1.0432284 1.0848126 1.1056899 1.1123744 1.1334722 1.1386030 1.1440647 1.2416717 1.2880646 1.2969067 1.3050162 1.4088627 1.4217497 1.4519694 1.4891760 1.5051425 1.5114504 1.5859932 1.6736119 1.6852117 1.7396994 1.7525918 1.7638291 1.8998723 1.9222862 1.9467798 1.9678542 1.9999153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1667.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 786.344 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.523 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.07407 0.16667 108 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187436 -3.3185735 -3.3138032 -3.3136355 -3.3050491 -3.3039499 -1.6908168 -1.6739460 -0.7683046 -0.6685997 -0.5050385 -0.4947902 -0.4772922 -0.4721263 -0.4689442 -0.3731571 -0.2204073 -0.1118007 0.2681287 0.3078060 0.3167930 0.3262346 0.3272678 0.3493124 0.3510140 0.3671009 0.3972844 0.4000937 0.4041808 0.4490835 0.4545143 0.5181267 0.5473633 0.5728750 0.5771313 0.5850028 0.6149616 0.7294721 0.7630010 0.7900820 0.8019500 0.8351657 0.8753591 0.8819205 0.8882968 0.8924152 0.8965462 0.8989073 0.9003714 0.9061681 0.9105123 0.9129448 0.9187414 0.9222250 0.9228307 0.9322010 0.9593973 0.9782437 1.0078395 1.0242540 1.0465950 1.0901459 1.1016634 1.1106981 1.1398946 1.1418049 1.1450512 1.2287558 1.2834311 1.2918892 1.2967423 1.4206713 1.4259163 1.4566579 1.4834762 1.5063087 1.5095309 1.6211995 1.6748092 1.6860127 1.7353353 1.7472233 1.7578610 1.8999695 1.9198019 1.9426469 1.9470108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1768.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1025.322 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.888 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.07407 0.25000 109 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187431 -3.3185731 -3.3138035 -3.3136344 -3.3050484 -3.3039507 -1.6908138 -1.6739494 -0.7682624 -0.6685976 -0.5051670 -0.4948432 -0.4781225 -0.4719653 -0.4689376 -0.3713306 -0.2220428 -0.1110845 0.2640197 0.3093664 0.3164746 0.3236732 0.3245859 0.3531213 0.3560703 0.3715860 0.3939785 0.3970401 0.4042549 0.4500371 0.4552770 0.5193103 0.5473300 0.5729044 0.5773561 0.5887202 0.6150610 0.7215459 0.7577422 0.7888303 0.8059916 0.8329859 0.8752011 0.8816648 0.8912017 0.8947485 0.8978204 0.9003143 0.9010305 0.9067421 0.9105423 0.9119788 0.9189901 0.9218640 0.9231623 0.9359246 0.9560422 0.9801201 1.0106217 1.0175143 1.0512055 1.0902085 1.0939797 1.1116689 1.1443213 1.1465265 1.1552954 1.2131161 1.2755675 1.2832618 1.2850702 1.4269286 1.4328415 1.4629213 1.4854130 1.5071133 1.5191077 1.6580789 1.6779223 1.6883401 1.7295490 1.7361092 1.7492817 1.9001363 1.9106577 1.9296149 1.9418259 1.9979462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5128.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1682.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 903.053 Mflops Seclr4(Backtransform (CPU)) : 0.090 259.738 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.03704 0.07407 0.33333 110 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187436 -3.3185742 -3.3138038 -3.3136340 -3.3050481 -3.3039517 -1.6908106 -1.6739527 -0.7682202 -0.6686005 -0.5053011 -0.4948983 -0.4788834 -0.4718474 -0.4689322 -0.3694990 -0.2236899 -0.1103804 0.2603306 0.3106833 0.3161599 0.3215313 0.3225106 0.3567074 0.3614836 0.3758405 0.3899349 0.3937144 0.4042940 0.4509152 0.4559922 0.5205137 0.5472925 0.5729351 0.5775866 0.5928199 0.6151560 0.7138786 0.7529569 0.7871933 0.8093063 0.8308070 0.8750343 0.8812947 0.8943191 0.8967293 0.8992801 0.9010935 0.9022820 0.9072710 0.9107746 0.9110321 0.9183696 0.9204785 0.9237275 0.9386688 0.9525066 0.9824320 1.0039834 1.0240014 1.0558091 1.0811646 1.0919303 1.1117600 1.1466059 1.1503185 1.1741755 1.1985162 1.2653814 1.2677918 1.2777758 1.4236315 1.4415309 1.4703648 1.4879580 1.5108087 1.5422988 1.6666309 1.6857916 1.7020638 1.7222524 1.7308277 1.7403292 1.8844475 1.9008805 1.9326811 1.9451801 1.9906727 1.9961162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4553.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1707.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 809.427 Mflops Seclr4(Backtransform (CPU)) : 0.100 236.050 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.07407 0.41667 111 MATRIX SIZE 1030 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187442 -3.3185744 -3.3138052 -3.3136346 -3.3050484 -3.3039520 -1.6908085 -1.6739553 -0.7681900 -0.6686022 -0.5054031 -0.4949400 -0.4794070 -0.4717790 -0.4689287 -0.3681537 -0.2249045 -0.1098720 0.2578295 0.3115833 0.3159305 0.3200860 0.3212262 0.3594643 0.3663087 0.3789247 0.3859286 0.3909230 0.4043125 0.4515109 0.4564921 0.5214086 0.5472539 0.5729564 0.5777579 0.5961226 0.6152287 0.7082595 0.7496538 0.7858187 0.8115139 0.8290296 0.8748935 0.8811553 0.8961564 0.8979225 0.9005412 0.9026115 0.9030635 0.9072729 0.9098670 0.9122540 0.9174584 0.9187772 0.9241017 0.9400738 0.9496932 0.9857214 0.9966549 1.0330857 1.0593093 1.0725860 1.0898584 1.1112709 1.1485047 1.1535810 1.1838266 1.1994968 1.2452823 1.2613939 1.2724536 1.4200757 1.4471028 1.4764719 1.4866548 1.5147991 1.5763521 1.6485144 1.6894563 1.7047910 1.7126331 1.7306428 1.7626423 1.8557483 1.9015340 1.9404581 1.9523743 1.9805614 1.9894375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1036 allocate HS 8.2 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1036 128 allocate hpanel 1.0 MB dimensions 1036 128 allocate spanelus 1.0 MB dimensions 1036 128 allocate slen 1.0 MB dimensions 1036 128 allocate x2 1.0 MB dimensions 1036 128 allocate legendre 13.2 MB dimensions 1036 13 128 allocate al,bl (row) 0.3 MB dimensions 1036 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1036 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5294.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1793.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1289.200 Mflops Seclr4(Backtransform (CPU)) : 0.120 199.007 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.07407 0.50000 112 MATRIX SIZE 1036 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187445 -3.3185745 -3.3138059 -3.3136360 -3.3050490 -3.3039524 -1.6908077 -1.6739562 -0.7681790 -0.6686034 -0.5054414 -0.4949556 -0.4795923 -0.4717568 -0.4689277 -0.3676604 -0.2253511 -0.1096874 0.2569489 0.3119145 0.3158462 0.3195640 0.3207925 0.3605366 0.3685738 0.3801235 0.3839005 0.3897554 0.4043172 0.4517202 0.4566694 0.5217396 0.5472363 0.5729588 0.5778203 0.5974056 0.6152524 0.7061790 0.7484696 0.7852861 0.8122853 0.8283063 0.8748479 0.8809424 0.8967917 0.8981984 0.9006360 0.9031012 0.9039332 0.9070948 0.9095809 0.9131678 0.9168971 0.9178309 0.9242831 0.9404840 0.9485663 0.9892050 0.9915740 1.0377729 1.0606997 1.0684987 1.0887936 1.1110064 1.1493122 1.1549444 1.1804544 1.2167447 1.2275843 1.2591056 1.2705303 1.4187421 1.4490915 1.4792842 1.4851054 1.5163932 1.6073391 1.6220214 1.6915959 1.7062444 1.7069879 1.7271973 1.7852879 1.8367946 1.9018277 1.9446156 1.9583361 1.9732028 1.9885062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1569.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 849.998 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.507 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.03704 0.11111 0.00000 113 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187015 -3.3184504 -3.3139306 -3.3136822 -3.3050323 -3.3039644 -1.6902453 -1.6739275 -0.7688675 -0.6760630 -0.5046260 -0.4896669 -0.4763156 -0.4741099 -0.4692693 -0.3712881 -0.2170640 -0.1125040 0.2765737 0.3037982 0.3196350 0.3290043 0.3326263 0.3436689 0.3481013 0.3665082 0.3945349 0.4013128 0.4057285 0.4446805 0.4547543 0.5167841 0.5445786 0.5656433 0.5696159 0.5821505 0.6215789 0.7380421 0.7514846 0.7873192 0.8034902 0.8449069 0.8742287 0.8838755 0.8859751 0.8887702 0.8931372 0.8971173 0.9003003 0.9073797 0.9109270 0.9171599 0.9187944 0.9211743 0.9245051 0.9352020 0.9687999 0.9813823 1.0067607 1.0330438 1.0425377 1.0737711 1.0963332 1.1108371 1.1285792 1.1483514 1.1554648 1.2615474 1.2836005 1.2980245 1.3048572 1.4043305 1.4149762 1.4411785 1.4991789 1.5076308 1.5180090 1.5662439 1.6770497 1.6995910 1.7255501 1.7850844 1.7870123 1.8953469 1.9092097 1.9502445 1.9908849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.2 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 817.812 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.400 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.11111 0.08333 114 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187022 -3.3184504 -3.3139315 -3.3136822 -3.3050316 -3.3039649 -1.6902448 -1.6739284 -0.7688581 -0.6760639 -0.5046664 -0.4897281 -0.4763175 -0.4741954 -0.4692672 -0.3708832 -0.2174290 -0.1123477 0.2752877 0.3045862 0.3195202 0.3281824 0.3312674 0.3453749 0.3488629 0.3678668 0.3938796 0.4003210 0.4060668 0.4449340 0.4549247 0.5170287 0.5445675 0.5656616 0.5696661 0.5829388 0.6216263 0.7351810 0.7514318 0.7869992 0.8047962 0.8442638 0.8744904 0.8836284 0.8860116 0.8898168 0.8938455 0.8974241 0.9003268 0.9071052 0.9107930 0.9164404 0.9189006 0.9213116 0.9243770 0.9363294 0.9673381 0.9816603 1.0069111 1.0348645 1.0396969 1.0740610 1.0967079 1.1096748 1.1315404 1.1491025 1.1550287 1.2548449 1.2833434 1.2979200 1.3026687 1.4054800 1.4178328 1.4425909 1.4926889 1.5100615 1.5181362 1.5814748 1.6776040 1.6999894 1.7245839 1.7828109 1.7845964 1.8957307 1.9075990 1.9478393 1.9831360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 837.226 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.523 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.11111 0.16667 115 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187028 -3.3184508 -3.3139323 -3.3136817 -3.3050300 -3.3039675 -1.6902428 -1.6739307 -0.7688329 -0.6760659 -0.5047784 -0.4898954 -0.4763209 -0.4744234 -0.4692613 -0.3697756 -0.2184289 -0.1119231 0.2721034 0.3064633 0.3192138 0.3262112 0.3286123 0.3486875 0.3513000 0.3713583 0.3919928 0.3979481 0.4066267 0.4455962 0.4553808 0.5176954 0.5445449 0.5657021 0.5698127 0.5851495 0.6217616 0.7289607 0.7498286 0.7861575 0.8081412 0.8426485 0.8752192 0.8830846 0.8866017 0.8921784 0.8947532 0.8980610 0.9004639 0.9068446 0.9106324 0.9151655 0.9187637 0.9213305 0.9246321 0.9390210 0.9634614 0.9824347 1.0078862 1.0319979 1.0412021 1.0742111 1.0929141 1.1103656 1.1388603 1.1508044 1.1553691 1.2411334 1.2788925 1.2940494 1.2983923 1.4086092 1.4234158 1.4462814 1.4880347 1.5128161 1.5218901 1.6151236 1.6789922 1.7008870 1.7220099 1.7743897 1.7779129 1.8967553 1.9041377 1.9433856 1.9616854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3965.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1551.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 951.644 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.236 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.03704 0.11111 0.25000 116 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187028 -3.3184509 -3.3139322 -3.3136812 -3.3050291 -3.3039694 -1.6902399 -1.6739339 -0.7687961 -0.6760665 -0.5049361 -0.4901246 -0.4763191 -0.4747245 -0.4692540 -0.3682588 -0.2198017 -0.1113502 0.2682896 0.3086440 0.3188155 0.3238768 0.3260496 0.3515578 0.3556146 0.3757086 0.3890861 0.3949236 0.4070699 0.4464452 0.4559770 0.5186279 0.5445076 0.5657629 0.5700270 0.5883365 0.6219482 0.7222141 0.7462507 0.7848033 0.8125046 0.8401651 0.8758827 0.8825810 0.8886413 0.8947906 0.8959414 0.8993583 0.9008225 0.9071757 0.9108849 0.9136683 0.9185436 0.9211284 0.9248801 0.9420850 0.9583807 0.9841148 1.0088478 1.0264336 1.0480559 1.0733200 1.0847335 1.1132667 1.1440600 1.1511469 1.1641720 1.2261548 1.2712529 1.2831818 1.2938376 1.4111214 1.4269792 1.4524154 1.4908369 1.5173848 1.5336633 1.6548957 1.6811233 1.7023066 1.7185944 1.7582054 1.7677347 1.8969509 1.8989841 1.9368812 1.9433718 1.9971304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1636.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1125.047 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.535 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.11111 0.33333 117 MATRIX SIZE 1026 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187027 -3.3184509 -3.3139328 -3.3136819 -3.3050285 -3.3039696 -1.6902369 -1.6739372 -0.7687592 -0.6760681 -0.5050992 -0.4903537 -0.4763077 -0.4750170 -0.4692479 -0.3667365 -0.2211833 -0.1107852 0.2648864 0.3106587 0.3184339 0.3216754 0.3240840 0.3540089 0.3606658 0.3797059 0.3854968 0.3918486 0.4073600 0.4472301 0.4565406 0.5195872 0.5444647 0.5658158 0.5702564 0.5917337 0.6221375 0.7165167 0.7419901 0.7831482 0.8168587 0.8371955 0.8762733 0.8822678 0.8916884 0.8967264 0.8974723 0.9003641 0.9017503 0.9073838 0.9115277 0.9120723 0.9181314 0.9204070 0.9250739 0.9444021 0.9533337 0.9863628 1.0065500 1.0268347 1.0547859 1.0696317 1.0781688 1.1156609 1.1435220 1.1522832 1.1804633 1.2132770 1.2631047 1.2682946 1.2887319 1.4103835 1.4301251 1.4595223 1.4917932 1.5247634 1.5583346 1.6819605 1.6865054 1.7044494 1.7220638 1.7372559 1.7564310 1.8762711 1.9002063 1.9317440 1.9444083 1.9883239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6035.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1780.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1020.069 Mflops Seclr4(Backtransform (CPU)) : 0.090 261.260 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.11111 0.41667 118 MATRIX SIZE 1028 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187027 -3.3184510 -3.3139332 -3.3136821 -3.3050290 -3.3039702 -1.6902347 -1.6739396 -0.7687325 -0.6760686 -0.5052223 -0.4905212 -0.4762886 -0.4752313 -0.4692434 -0.3656176 -0.2222014 -0.1103766 0.2625847 0.3122156 0.3181658 0.3199576 0.3228768 0.3558510 0.3653644 0.3811553 0.3831905 0.3893805 0.4075230 0.4477688 0.4569430 0.5202995 0.5444295 0.5658534 0.5704294 0.5943757 0.6222811 0.7127719 0.7386164 0.7817626 0.8205031 0.8342549 0.8763595 0.8820202 0.8943316 0.8981384 0.8993213 0.9008983 0.9024843 0.9067523 0.9107543 0.9133156 0.9177425 0.9193950 0.9248673 0.9457399 0.9493765 0.9893974 1.0017576 1.0316446 1.0596939 1.0634738 1.0755600 1.1169386 1.1418654 1.1534663 1.1932722 1.2106411 1.2489228 1.2585388 1.2851255 1.4083642 1.4332296 1.4651837 1.4899256 1.5305487 1.5938513 1.6677501 1.6910927 1.7036370 1.7240638 1.7465464 1.7557627 1.8434743 1.9020090 1.9363253 1.9499675 1.9774873 1.9966185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5203.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1707.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 872.437 Mflops Seclr4(Backtransform (CPU)) : 0.120 196.709 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.03704 0.11111 0.50000 119 MATRIX SIZE 1030 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187023 -3.3184507 -3.3139335 -3.3136826 -3.3050294 -3.3039700 -1.6902340 -1.6739405 -0.7687228 -0.6760692 -0.5052684 -0.4905823 -0.4762780 -0.4753109 -0.4692422 -0.3652072 -0.2225755 -0.1102279 0.2617752 0.3128670 0.3180722 0.3192415 0.3224715 0.3565584 0.3677161 0.3793820 0.3840893 0.3883230 0.4075756 0.4479560 0.4570882 0.5205642 0.5444137 0.5658648 0.5704936 0.5953787 0.6223325 0.7114747 0.7373278 0.7812289 0.8221035 0.8328090 0.8763885 0.8819949 0.8952137 0.8985426 0.9001519 0.9018062 0.9026158 0.9057919 0.9103412 0.9144980 0.9174439 0.9186600 0.9248971 0.9465556 0.9474576 0.9912973 0.9988709 1.0345766 1.0598999 1.0619421 1.0748133 1.1172801 1.1411698 1.1539238 1.1935989 1.2226766 1.2337246 1.2563094 1.2838652 1.4074945 1.4344994 1.4674879 1.4887008 1.5326492 1.6324755 1.6336692 1.6926780 1.7023867 1.7213445 1.7428442 1.7851583 1.8164810 1.9027670 1.9390417 1.9546364 1.9705244 1.9981781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1643.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.14815 0.00000 120 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186277 -3.3182975 -3.3140911 -3.3137630 -3.3050047 -3.3039894 -1.6894669 -1.6739243 -0.7695552 -0.6852969 -0.5036591 -0.4849178 -0.4807329 -0.4704307 -0.4696951 -0.3674908 -0.2144531 -0.1125325 0.2814159 0.3018219 0.3230858 0.3284144 0.3343080 0.3435061 0.3499901 0.3714657 0.3875151 0.3981366 0.4087547 0.4405759 0.4562366 0.5161352 0.5406823 0.5577961 0.5619745 0.5826051 0.6290983 0.7341729 0.7368810 0.7824971 0.8108399 0.8506484 0.8725683 0.8858745 0.8862345 0.8876567 0.8910012 0.8959223 0.9004252 0.9074087 0.9112719 0.9160262 0.9199467 0.9224572 0.9284527 0.9434457 0.9754208 0.9871790 1.0072005 1.0241024 1.0479762 1.0629326 1.0925782 1.1106326 1.1254888 1.1599779 1.1685119 1.2749125 1.2781996 1.2974588 1.2996913 1.3893012 1.4256014 1.4308798 1.4991224 1.5110409 1.5287526 1.5660078 1.6861048 1.7054402 1.7185236 1.8144708 1.8192267 1.8917392 1.8957875 1.9524042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 665.887 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.935 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.14815 0.08333 121 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186286 -3.3182979 -3.3140910 -3.3137626 -3.3050042 -3.3039900 -1.6894664 -1.6739251 -0.7695473 -0.6852981 -0.5037012 -0.4850776 -0.4806100 -0.4704925 -0.4696919 -0.3671789 -0.2147311 -0.1124243 0.2802395 0.3027384 0.3229000 0.3279574 0.3329920 0.3451147 0.3500233 0.3729458 0.3869273 0.3972520 0.4091163 0.4407657 0.4563829 0.5163061 0.5406811 0.5578320 0.5620053 0.5832403 0.6291814 0.7296866 0.7396089 0.7821415 0.8118902 0.8501658 0.8728638 0.8851134 0.8859572 0.8895957 0.8916989 0.8962266 0.9005174 0.9071817 0.9110329 0.9158039 0.9198901 0.9223185 0.9284849 0.9443238 0.9732033 0.9873330 1.0068833 1.0271467 1.0471193 1.0613925 1.0919920 1.1085585 1.1303855 1.1599380 1.1681481 1.2645285 1.2798564 1.2967432 1.3020631 1.3899443 1.4250840 1.4323449 1.4939888 1.5164123 1.5309133 1.5775444 1.6859455 1.7060584 1.7191223 1.8112104 1.8166674 1.8915819 1.8945656 1.9502396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 647.995 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.119 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.03704 0.14815 0.16667 122 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186289 -3.3182978 -3.3140918 -3.3137635 -3.3050028 -3.3039925 -1.6894647 -1.6739272 -0.7695270 -0.6853017 -0.5038187 -0.4854751 -0.4803109 -0.4706604 -0.4696849 -0.3663266 -0.2154926 -0.1121299 0.2773907 0.3049426 0.3224254 0.3266476 0.3304751 0.3480273 0.3510297 0.3765674 0.3852578 0.3950091 0.4098985 0.4412549 0.4567622 0.5167760 0.5406481 0.5579149 0.5621025 0.5849819 0.6294148 0.7239560 0.7404391 0.7811711 0.8147750 0.8484857 0.8736422 0.8842666 0.8857501 0.8920353 0.8930541 0.8968054 0.9006105 0.9067930 0.9109877 0.9153363 0.9192774 0.9215266 0.9285873 0.9463903 0.9677811 0.9875665 1.0067755 1.0331579 1.0451137 1.0587219 1.0872414 1.1082108 1.1395905 1.1590533 1.1687469 1.2498063 1.2753659 1.2911644 1.3060460 1.3914336 1.4237544 1.4365486 1.4926729 1.5224630 1.5372359 1.6070103 1.6853019 1.7075945 1.7206913 1.8015052 1.8072383 1.8885848 1.8950124 1.9457322 1.9796106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6000.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1800.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1358.548 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.14815 0.25000 123 MATRIX SIZE 1026 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186293 -3.3182978 -3.3140927 -3.3137636 -3.3050022 -3.3039942 -1.6894618 -1.6739303 -0.7694965 -0.6853045 -0.5039825 -0.4859541 -0.4799588 -0.4708851 -0.4696783 -0.3651589 -0.2165378 -0.1117315 0.2740404 0.3076271 0.3218520 0.3246737 0.3280669 0.3497951 0.3545586 0.3805952 0.3829433 0.3921347 0.4106906 0.4418852 0.4572675 0.5174402 0.5406083 0.5580293 0.5622456 0.5873985 0.6297365 0.7194285 0.7382400 0.7797252 0.8190232 0.8459327 0.8749061 0.8837538 0.8863024 0.8935561 0.8953039 0.8982530 0.9006759 0.9067101 0.9112467 0.9144948 0.9185778 0.9208651 0.9284737 0.9484963 0.9614701 0.9883901 1.0072775 1.0351679 1.0475906 1.0570384 1.0790137 1.1111626 1.1453169 1.1567789 1.1753210 1.2353310 1.2680952 1.2823603 1.3056015 1.3927776 1.4226724 1.4427713 1.4955074 1.5309027 1.5500110 1.6446155 1.6854833 1.7096078 1.7228324 1.7829158 1.7928327 1.8822870 1.8974192 1.9409050 1.9557441 1.9968063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1704.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 911.883 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.715 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.03704 0.14815 0.33333 124 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186285 -3.3182976 -3.3140927 -3.3137637 -3.3050016 -3.3039946 -1.6894590 -1.6739334 -0.7694660 -0.6853065 -0.5041505 -0.4863820 -0.4796486 -0.4711061 -0.4696731 -0.3639870 -0.2175889 -0.1113371 0.2710757 0.3103479 0.3212967 0.3223582 0.3262572 0.3511447 0.3591662 0.3791363 0.3848559 0.3894033 0.4113117 0.4424785 0.4577507 0.5181246 0.5405642 0.5581459 0.5624101 0.5898497 0.6300680 0.7170950 0.7339656 0.7780671 0.8237778 0.8425484 0.8762020 0.8834545 0.8885860 0.8947435 0.8969770 0.8999939 0.9011347 0.9063191 0.9122383 0.9133956 0.9180889 0.9204306 0.9282597 0.9489115 0.9567186 0.9896772 1.0074406 1.0336173 1.0537168 1.0567128 1.0712336 1.1155753 1.1426678 1.1550010 1.1889407 1.2236504 1.2606961 1.2704360 1.3029211 1.3932303 1.4226239 1.4494047 1.4959316 1.5407532 1.5747116 1.6739323 1.6941159 1.7123237 1.7240960 1.7573892 1.7791472 1.8641054 1.9003255 1.9350559 1.9478784 1.9864336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1597.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 713.733 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.306 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.14815 0.41667 125 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186284 -3.3182982 -3.3140927 -3.3137636 -3.3050016 -3.3039950 -1.6894569 -1.6739357 -0.7694439 -0.6853087 -0.5042762 -0.4866707 -0.4794397 -0.4712667 -0.4696699 -0.3631260 -0.2183625 -0.1110513 0.2690745 0.3128227 0.3198361 0.3211343 0.3251671 0.3522208 0.3636858 0.3756153 0.3862107 0.3884525 0.4116952 0.4428870 0.4580940 0.5186363 0.5405315 0.5582234 0.5625424 0.5916575 0.6303145 0.7170970 0.7292332 0.7766944 0.8284013 0.8387269 0.8769316 0.8832669 0.8916680 0.8960710 0.8981155 0.9002863 0.9017518 0.9050436 0.9123217 0.9145104 0.9179665 0.9199610 0.9278157 0.9468633 0.9551548 0.9910132 1.0067140 1.0333908 1.0544798 1.0604313 1.0663174 1.1207500 1.1361970 1.1536423 1.2010354 1.2208554 1.2525368 1.2580888 1.3009232 1.3929385 1.4232237 1.4546611 1.4943308 1.5475457 1.6100959 1.6766326 1.6909577 1.7178258 1.7331535 1.7536758 1.7683233 1.8314814 1.9029806 1.9342535 1.9494587 1.9753870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 656.723 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.715 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 3.1 K= 0.03704 0.14815 0.50000 126 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186280 -3.3182980 -3.3140933 -3.3137632 -3.3050018 -3.3039950 -1.6894562 -1.6739365 -0.7694361 -0.6853085 -0.5043232 -0.4867725 -0.4793661 -0.4713256 -0.4696686 -0.3628103 -0.2186468 -0.1109472 0.2683708 0.3141697 0.3185504 0.3209894 0.3248031 0.3526426 0.3662590 0.3733852 0.3857676 0.3889987 0.4118254 0.4430266 0.4582178 0.5188248 0.5405153 0.5582518 0.5625921 0.5923187 0.6304074 0.7178574 0.7267641 0.7761634 0.8314137 0.8359053 0.8771161 0.8831568 0.8930760 0.8971576 0.8985844 0.8999284 0.9018648 0.9038873 0.9119861 0.9158346 0.9178063 0.9197374 0.9273840 0.9455540 0.9549835 0.9916860 1.0060283 1.0337277 1.0539077 1.0623897 1.0647742 1.1247500 1.1314044 1.1530437 1.2028863 1.2295200 1.2410511 1.2550131 1.3002982 1.3926297 1.4235583 1.4567242 1.4933546 1.5499852 1.6433472 1.6574652 1.6812832 1.7179013 1.7357012 1.7638198 1.7859835 1.7966903 1.9040872 1.9347073 1.9516595 1.9693927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 638.715 Mflops Seclr4(Backtransform (CPU)) : 0.090 245.140 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.18519 0.00000 127 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185218 -3.3181168 -3.3142810 -3.3138772 -3.3049691 -3.3040210 -1.6885086 -1.6739495 -0.7703523 -0.6955512 -0.5021874 -0.4849965 -0.4813092 -0.4702566 -0.4650846 -0.3643699 -0.2107851 -0.1126977 0.2868297 0.3000228 0.3272801 0.3282551 0.3364520 0.3435007 0.3513750 0.3751614 0.3815784 0.3945943 0.4118701 0.4363899 0.4581611 0.5148018 0.5358040 0.5503714 0.5544431 0.5826136 0.6370019 0.7185391 0.7344843 0.7765193 0.8173971 0.8550848 0.8716265 0.8848667 0.8879555 0.8881547 0.8891979 0.8947971 0.9009083 0.9063100 0.9116301 0.9149376 0.9194389 0.9246994 0.9344777 0.9510556 0.9815272 0.9938839 1.0036262 1.0162441 1.0499160 1.0555139 1.0922141 1.1144636 1.1274250 1.1672901 1.1858655 1.2747606 1.2838382 1.2921813 1.2975974 1.3765664 1.4206498 1.4331550 1.4985207 1.5154139 1.5444202 1.5694544 1.6829410 1.6989136 1.7403247 1.8467891 1.8541254 1.8847310 1.8902410 1.9565189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1782.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 994.678 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.156 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.18519 0.08333 128 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185221 -3.3181169 -3.3142806 -3.3138774 -3.3049701 -3.3040221 -1.6885082 -1.6739503 -0.7703478 -0.6955540 -0.5022282 -0.4849574 -0.4814007 -0.4702551 -0.4650896 -0.3641505 -0.2109689 -0.1126396 0.2858391 0.3009517 0.3266756 0.3285164 0.3351861 0.3450227 0.3505989 0.3765992 0.3812702 0.3937996 0.4123399 0.4364527 0.4582997 0.5149038 0.5357948 0.5504033 0.5544582 0.5830239 0.6371341 0.7168954 0.7354684 0.7761377 0.8181623 0.8545850 0.8716515 0.8846053 0.8864966 0.8892827 0.8906378 0.8950047 0.9008024 0.9060152 0.9112550 0.9147651 0.9194762 0.9242735 0.9342773 0.9516957 0.9783377 0.9934028 1.0034329 1.0205198 1.0482007 1.0552856 1.0921765 1.1091180 1.1340590 1.1665570 1.1854125 1.2669611 1.2805037 1.2899122 1.3063872 1.3761228 1.4214361 1.4306565 1.4975297 1.5223799 1.5468183 1.5766292 1.6810893 1.7020312 1.7409678 1.8428298 1.8511002 1.8814250 1.8916954 1.9547005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1716.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 978.696 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.119 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.18519 0.16667 129 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185228 -3.3181172 -3.3142813 -3.3138784 -3.3049687 -3.3040238 -1.6885064 -1.6739523 -0.7703314 -0.6955590 -0.5023403 -0.4848380 -0.4816612 -0.4702513 -0.4651024 -0.3635500 -0.2114720 -0.1124808 0.2835252 0.3032027 0.3257635 0.3282322 0.3328390 0.3474894 0.3500370 0.3778923 0.3822800 0.3918010 0.4134603 0.4366038 0.4586700 0.5152077 0.5357622 0.5505039 0.5545037 0.5841375 0.6374928 0.7139246 0.7365563 0.7750960 0.8204868 0.8530928 0.8720362 0.8839471 0.8858113 0.8904138 0.8934482 0.8955976 0.9007197 0.9057433 0.9112688 0.9145241 0.9192469 0.9229841 0.9341130 0.9532074 0.9715987 0.9918389 1.0048994 1.0284643 1.0454788 1.0540516 1.0897343 1.1042843 1.1439400 1.1644774 1.1850340 1.2526353 1.2749140 1.2862527 1.3158342 1.3752372 1.4216938 1.4293751 1.4989621 1.5333258 1.5539550 1.5992647 1.6782357 1.7089595 1.7426966 1.8308059 1.8392165 1.8768008 1.8944336 1.9502712 1.9966260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1758.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 862.968 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.265 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.03704 0.18519 0.25000 130 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185221 -3.3181169 -3.3142807 -3.3138780 -3.3049681 -3.3040255 -1.6885038 -1.6739551 -0.7703087 -0.6955630 -0.5024939 -0.4846362 -0.4820527 -0.4702451 -0.4651194 -0.3627277 -0.2121622 -0.1122651 0.2808662 0.3060764 0.3248962 0.3267608 0.3306121 0.3478894 0.3530202 0.3759432 0.3855363 0.3898259 0.4147606 0.4367937 0.4591649 0.5156313 0.5357219 0.5506405 0.5545875 0.5855848 0.6380067 0.7120894 0.7356609 0.7736617 0.8241769 0.8506018 0.8731556 0.8840971 0.8854022 0.8914825 0.8954052 0.8977415 0.9008390 0.9053315 0.9117918 0.9144318 0.9190529 0.9213950 0.9338143 0.9539877 0.9651825 0.9904047 1.0070616 1.0342794 1.0452196 1.0530657 1.0828369 1.1056905 1.1486818 1.1616449 1.1888187 1.2386740 1.2679732 1.2809113 1.3196265 1.3747966 1.4202352 1.4338342 1.5011347 1.5453929 1.5666199 1.6325295 1.6776205 1.7166706 1.7450238 1.8078398 1.8222789 1.8703707 1.8980687 1.9443081 1.9700735 1.9979695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5128.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1656.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 859.793 Mflops Seclr4(Backtransform (CPU)) : 0.050 462.275 Mflops TIME HAMILT (CPU) = 2.2, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.03704 0.18519 0.33333 131 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185227 -3.3181171 -3.3142822 -3.3138786 -3.3049683 -3.3040266 -1.6885012 -1.6739581 -0.7702858 -0.6955686 -0.5026496 -0.4843534 -0.4825228 -0.4702396 -0.4651361 -0.3619043 -0.2128559 -0.1120513 0.2785237 0.3092694 0.3232871 0.3250001 0.3290133 0.3483968 0.3571019 0.3729509 0.3850632 0.3913712 0.4158799 0.4369519 0.4596365 0.5160674 0.5356670 0.5507701 0.5546794 0.5869237 0.6385217 0.7125145 0.7324405 0.7720509 0.8285936 0.8470005 0.8747268 0.8843811 0.8857178 0.8922240 0.8964613 0.8997461 0.9006669 0.9042137 0.9129167 0.9143269 0.9179483 0.9202781 0.9330932 0.9515856 0.9621867 0.9894839 1.0081470 1.0355294 1.0469457 1.0555284 1.0755815 1.1103807 1.1449868 1.1578312 1.1992998 1.2281134 1.2610406 1.2730254 1.3194644 1.3749182 1.4194945 1.4398419 1.5010564 1.5568572 1.5888195 1.6598814 1.6894623 1.7227634 1.7452589 1.7783258 1.8065980 1.8531815 1.9017715 1.9368511 1.9545382 1.9861173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1647.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1189.555 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.306 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.18519 0.41667 132 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185226 -3.3181181 -3.3142818 -3.3138786 -3.3049674 -3.3040269 -1.6884992 -1.6739602 -0.7702687 -0.6955727 -0.5027638 -0.4839987 -0.4830117 -0.4702355 -0.4651473 -0.3612996 -0.2133661 -0.1118956 0.2769427 0.3126414 0.3200774 0.3244765 0.3280771 0.3491122 0.3612812 0.3695051 0.3832026 0.3937118 0.4166251 0.4370479 0.4599738 0.5164038 0.5356338 0.5508638 0.5547660 0.5878341 0.6389103 0.7151665 0.7278072 0.7707439 0.8332449 0.8429734 0.8761028 0.8844652 0.8882587 0.8924793 0.8974437 0.9001567 0.9008892 0.9031907 0.9134570 0.9156594 0.9171821 0.9199485 0.9320940 0.9480049 0.9617401 0.9893066 1.0082102 1.0357998 1.0478946 1.0597924 1.0704537 1.1167504 1.1372986 1.1540938 1.2073480 1.2280027 1.2550696 1.2626108 1.3187985 1.3751721 1.4191860 1.4448125 1.4995915 1.5642801 1.6185037 1.6679590 1.7118165 1.7258474 1.7370785 1.7670994 1.7944603 1.8231430 1.9048501 1.9315578 1.9497315 1.9754057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5965.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1789.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 980.586 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.687 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.18519 0.50000 133 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185229 -3.3181180 -3.3142816 -3.3138787 -3.3049676 -3.3040269 -1.6884985 -1.6739609 -0.7702625 -0.6955751 -0.5028054 -0.4837001 -0.4833594 -0.4702343 -0.4651511 -0.3610778 -0.2135532 -0.1118387 0.2763849 0.3153888 0.3173000 0.3243507 0.3277635 0.3494354 0.3645362 0.3665181 0.3824343 0.3945825 0.4168815 0.4370808 0.4600947 0.5165292 0.5356216 0.5508953 0.5547991 0.5881477 0.6390547 0.7176723 0.7245866 0.7702337 0.8367276 0.8397227 0.8765553 0.8843419 0.8906403 0.8915228 0.8976937 0.8999668 0.9008742 0.9027175 0.9131023 0.9168191 0.9168784 0.9198111 0.9314446 0.9465020 0.9616763 0.9892781 1.0080843 1.0359554 1.0483475 1.0616883 1.0685000 1.1215647 1.1316920 1.1525564 1.2077120 1.2363346 1.2484856 1.2575525 1.3186099 1.3752480 1.4190717 1.4467781 1.4987657 1.5668298 1.6359840 1.6794613 1.6881520 1.7354517 1.7436864 1.7769727 1.7921405 1.7939157 1.9062045 1.9296832 1.9491403 1.9707064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 635.785 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.569 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.22222 0.00000 134 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183843 -3.3179095 -3.3144971 -3.3140241 -3.3049287 -3.3040602 -1.6874005 -1.6740229 -0.7711844 -0.7062027 -0.5003418 -0.4886672 -0.4789273 -0.4709732 -0.4584656 -0.3625220 -0.2059229 -0.1131285 0.2916839 0.2982457 0.3288659 0.3319634 0.3390609 0.3437210 0.3525115 0.3710031 0.3833901 0.3919233 0.4137452 0.4336032 0.4603046 0.5126436 0.5300582 0.5441339 0.5468981 0.5816829 0.6450615 0.7054891 0.7310121 0.7695338 0.8226548 0.8582702 0.8716340 0.8834777 0.8860298 0.8882292 0.8908330 0.8939252 0.9012338 0.9042819 0.9118964 0.9136527 0.9196260 0.9261792 0.9406900 0.9574643 0.9852542 0.9978532 0.9989577 1.0099362 1.0376726 1.0654392 1.0900170 1.1211937 1.1382528 1.1679761 1.2085459 1.2750681 1.2784210 1.2902660 1.2984162 1.3679803 1.4107572 1.4359612 1.5023253 1.5207041 1.5611703 1.5748698 1.6608613 1.7143178 1.7639212 1.8750536 1.8808519 1.8865945 1.8925968 1.9628188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 977.876 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.759 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.22222 0.08333 135 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183847 -3.3179103 -3.3144976 -3.3140244 -3.3049296 -3.3040599 -1.6873997 -1.6740236 -0.7711805 -0.7062052 -0.5003791 -0.4885701 -0.4790591 -0.4709722 -0.4584577 -0.3623848 -0.2060158 -0.1131155 0.2910262 0.2990154 0.3286880 0.3320716 0.3378398 0.3451951 0.3508367 0.3716510 0.3839410 0.3915018 0.4143733 0.4334795 0.4604467 0.5127133 0.5300452 0.5441547 0.5469023 0.5818377 0.6452502 0.7048642 0.7319880 0.7691587 0.8231619 0.8578075 0.8714682 0.8831335 0.8860011 0.8881063 0.8920646 0.8942188 0.9012365 0.9041620 0.9117982 0.9137402 0.9195299 0.9256352 0.9404230 0.9580194 0.9814375 0.9945217 1.0010573 1.0152067 1.0369370 1.0644477 1.0905168 1.1164889 1.1434512 1.1673015 1.2070135 1.2670228 1.2784821 1.2843233 1.3107994 1.3660784 1.4117996 1.4330479 1.5043740 1.5276987 1.5634845 1.5785205 1.6611935 1.7164118 1.7645773 1.8714573 1.8770042 1.8836438 1.8931354 1.9612813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1782.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1402.496 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.156 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.22222 0.16667 136 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183854 -3.3179106 -3.3144976 -3.3140248 -3.3049281 -3.3040616 -1.6873981 -1.6740254 -0.7711696 -0.7062114 -0.5004798 -0.4882932 -0.4794302 -0.4709685 -0.4584350 -0.3620102 -0.2062698 -0.1130800 0.2895310 0.3009492 0.3283240 0.3318072 0.3357056 0.3471611 0.3486857 0.3718276 0.3848694 0.3914266 0.4159986 0.4331034 0.4608335 0.5128998 0.5300110 0.5442176 0.5469246 0.5822162 0.6457765 0.7039460 0.7338420 0.7681595 0.8247111 0.8564957 0.8713780 0.8827252 0.8858330 0.8886215 0.8939137 0.8955600 0.9012926 0.9038993 0.9117121 0.9136040 0.9193727 0.9241765 0.9399605 0.9590412 0.9741583 0.9904313 1.0042977 1.0233504 1.0367167 1.0615942 1.0923127 1.1087571 1.1508482 1.1660292 1.2038394 1.2521255 1.2760689 1.2815706 1.3250258 1.3619212 1.4150663 1.4286715 1.5068112 1.5431244 1.5704804 1.5927214 1.6627528 1.7220473 1.7662744 1.8552718 1.8685024 1.8762159 1.8963981 1.9566835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1753.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 887.656 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.958 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.03704 0.22222 0.25000 137 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183857 -3.3179108 -3.3144965 -3.3140244 -3.3049276 -3.3040633 -1.6873957 -1.6740280 -0.7711540 -0.7062187 -0.5006145 -0.4878811 -0.4799721 -0.4709639 -0.4584033 -0.3614982 -0.2066183 -0.1130314 0.2878106 0.3036592 0.3278152 0.3299890 0.3336950 0.3459403 0.3515659 0.3703858 0.3837649 0.3938845 0.4181082 0.4324645 0.4613494 0.5131651 0.5299713 0.5443032 0.5469694 0.5826057 0.6465122 0.7041907 0.7347687 0.7667998 0.8272281 0.8543021 0.8718224 0.8827259 0.8856755 0.8893121 0.8947880 0.8979761 0.9012235 0.9035127 0.9123186 0.9139024 0.9191216 0.9219941 0.9393012 0.9582158 0.9684284 0.9876899 1.0063133 1.0288100 1.0397186 1.0583144 1.0947560 1.1025781 1.1518520 1.1650359 1.2040877 1.2380166 1.2703260 1.2806048 1.3338689 1.3584724 1.4192172 1.4274992 1.5078031 1.5583231 1.5807468 1.6199668 1.6674315 1.7297741 1.7683952 1.8284416 1.8532761 1.8667839 1.9011267 1.9484786 1.9727743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1603.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 668.619 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.672 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.22222 0.33333 138 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183855 -3.3179111 -3.3144967 -3.3140248 -3.3049274 -3.3040641 -1.6873933 -1.6740306 -0.7711380 -0.7062266 -0.5007471 -0.4874149 -0.4805705 -0.4709594 -0.4583718 -0.3609861 -0.2069684 -0.1129828 0.2862649 0.3070336 0.3251332 0.3283664 0.3323731 0.3462204 0.3549429 0.3679128 0.3814716 0.3972212 0.4202312 0.4316019 0.4618481 0.5134506 0.5299200 0.5443792 0.5470301 0.5828384 0.6472648 0.7061235 0.7339337 0.7653545 0.8303956 0.8513617 0.8728725 0.8833069 0.8855187 0.8897978 0.8957643 0.8996708 0.9004878 0.9030670 0.9133503 0.9147193 0.9179325 0.9204050 0.9381532 0.9541835 0.9664321 0.9865254 1.0062037 1.0327771 1.0431656 1.0573868 1.0922991 1.1040584 1.1470493 1.1604660 1.2099833 1.2292706 1.2640959 1.2774677 1.3369847 1.3571605 1.4212085 1.4309287 1.5070700 1.5713683 1.5951199 1.6492361 1.6823010 1.7366638 1.7679408 1.7975944 1.8360204 1.8499743 1.9055032 1.9355444 1.9554721 1.9886599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2573.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1065.634 Mflops Seclr4(Backtransform (CPU)) : 0.050 455.983 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.22222 0.41667 139 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183857 -3.3179112 -3.3144961 -3.3140251 -3.3049264 -3.3040646 -1.6873915 -1.6740325 -0.7711261 -0.7062330 -0.5008424 -0.4870216 -0.4810607 -0.4709566 -0.4583482 -0.3606111 -0.2072255 -0.1129471 0.2852013 0.3110076 0.3203795 0.3281482 0.3315975 0.3471194 0.3582471 0.3650430 0.3794832 0.3996658 0.4219331 0.4307272 0.4622058 0.5136693 0.5298836 0.5444290 0.5470922 0.5829161 0.6478283 0.7089518 0.7319054 0.7641941 0.8334128 0.8484710 0.8742193 0.8847947 0.8856933 0.8894116 0.8965164 0.8997211 0.9002414 0.9028222 0.9139426 0.9162074 0.9170686 0.9198406 0.9365542 0.9505337 0.9656371 0.9865912 1.0051959 1.0367063 1.0434460 1.0593346 1.0880188 1.1098809 1.1404614 1.1548854 1.2100187 1.2347804 1.2588162 1.2710538 1.3375259 1.3570888 1.4216520 1.4352961 1.5055416 1.5794055 1.6105837 1.6719504 1.7127631 1.7324649 1.7579803 1.7791515 1.8198396 1.8296693 1.9085676 1.9240217 1.9490070 1.9791460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1694.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1186.070 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.897 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.22222 0.50000 140 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183861 -3.3179119 -3.3144964 -3.3140253 -3.3049269 -3.3040649 -1.6873909 -1.6740333 -0.7711221 -0.7062357 -0.5008767 -0.4868623 -0.4812563 -0.4709556 -0.4583401 -0.3604738 -0.2073200 -0.1129346 0.2848210 0.3151302 0.3159102 0.3281109 0.3313323 0.3475603 0.3605868 0.3628339 0.3786911 0.4005378 0.4226279 0.4303136 0.4623327 0.5137474 0.5298708 0.5444416 0.5471157 0.5829186 0.6480375 0.7104527 0.7306949 0.7637255 0.8348522 0.8470642 0.8747311 0.8851052 0.8873894 0.8876660 0.8966818 0.8994097 0.9001083 0.9027048 0.9142602 0.9152299 0.9181813 0.9193925 0.9354219 0.9492187 0.9652734 0.9867714 1.0046405 1.0387944 1.0426749 1.0605980 1.0862008 1.1132775 1.1366787 1.1526375 1.2082182 1.2425554 1.2551963 1.2665384 1.3376005 1.3571278 1.4216785 1.4371204 1.5047723 1.5819792 1.6169654 1.6946957 1.7073644 1.7371918 1.7604183 1.7642479 1.8117673 1.8211808 1.9097699 1.9197814 1.9474112 1.9755156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1691.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 653.441 Mflops Seclr4(Backtransform (CPU)) : 0.090 246.594 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.25926 0.00000 141 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3182186 -3.3176811 -3.3147366 -3.3142015 -3.3048823 -3.3041049 -1.6861759 -1.6741654 -0.7719439 -0.7167573 -0.4982230 -0.4914644 -0.4775482 -0.4718612 -0.4511358 -0.3623184 -0.1998108 -0.1140012 0.2941867 0.2961553 0.3310236 0.3368151 0.3421447 0.3441903 0.3540317 0.3664924 0.3827928 0.3942474 0.4123493 0.4343844 0.4622635 0.5096688 0.5236628 0.5387577 0.5397933 0.5793449 0.6531372 0.6957253 0.7268270 0.7617733 0.8267964 0.8600037 0.8722496 0.8820172 0.8835804 0.8890276 0.8913852 0.8944311 0.9015926 0.9024130 0.9119354 0.9124911 0.9201311 0.9270830 0.9464514 0.9627577 0.9819269 0.9965955 0.9978421 1.0040949 1.0326749 1.0734110 1.0900321 1.1293352 1.1552506 1.1626558 1.2361477 1.2640217 1.2793426 1.2892853 1.2998392 1.3645156 1.4011719 1.4348127 1.5116755 1.5263859 1.5761126 1.5775957 1.6450577 1.7318064 1.7885054 1.8658358 1.8913118 1.9073945 1.9221879 1.9687029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1605.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 634.101 Mflops Seclr4(Backtransform (CPU)) : 0.100 218.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.25926 0.08333 142 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182178 -3.3176806 -3.3147361 -3.3142008 -3.3048824 -3.3041036 -1.6861752 -1.6741660 -0.7719406 -0.7167586 -0.4982563 -0.4913488 -0.4776587 -0.4718597 -0.4511425 -0.3622489 -0.1998251 -0.1140225 0.2940798 0.2965294 0.3311386 0.3367363 0.3408998 0.3457327 0.3515205 0.3674751 0.3826280 0.3947392 0.4130509 0.4341910 0.4624092 0.5097297 0.5236535 0.5387340 0.5398216 0.5792436 0.6533953 0.6957702 0.7279534 0.7614608 0.8270867 0.8597401 0.8721814 0.8818581 0.8838017 0.8886329 0.8924202 0.8951887 0.9017838 0.9026365 0.9120619 0.9128631 0.9201611 0.9267401 0.9461831 0.9633414 0.9797553 0.9903032 0.9995676 1.0105769 1.0332336 1.0728735 1.0889418 1.1277323 1.1561584 1.1640443 1.2310129 1.2650076 1.2710609 1.2870617 1.3126457 1.3614466 1.4023656 1.4342837 1.5138534 1.5327321 1.5771655 1.5798915 1.6469049 1.7333683 1.7891278 1.8631905 1.8910014 1.9057205 1.9174920 1.9670920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 626.281 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.25926 0.16667 143 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182185 -3.3176808 -3.3147362 -3.3142007 -3.3048817 -3.3041045 -1.6861738 -1.6741675 -0.7719352 -0.7167662 -0.4983451 -0.4910296 -0.4779711 -0.4718572 -0.4511603 -0.3620600 -0.1998646 -0.1140812 0.2935390 0.2979337 0.3314174 0.3359874 0.3391092 0.3471431 0.3482667 0.3681506 0.3817400 0.3966546 0.4148712 0.4335819 0.4627950 0.5098734 0.5236189 0.5386503 0.5399038 0.5789092 0.6541031 0.6963311 0.7305718 0.7606026 0.8277434 0.8588385 0.8716324 0.8812963 0.8841764 0.8884876 0.8933939 0.8969442 0.9017601 0.9026355 0.9121692 0.9127047 0.9200465 0.9251546 0.9454326 0.9638988 0.9740350 0.9853242 1.0006799 1.0191407 1.0348929 1.0700001 1.0885975 1.1239084 1.1550543 1.1684934 1.2221743 1.2503067 1.2750497 1.2846008 1.3288072 1.3556174 1.4063450 1.4326787 1.5152633 1.5503104 1.5831736 1.5863232 1.6526590 1.7375559 1.7903328 1.8545301 1.8843713 1.9034873 1.9068681 1.9608242 1.9849057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 635.619 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.105 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.25926 0.25000 144 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182198 -3.3176819 -3.3147360 -3.3142005 -3.3048815 -3.3041069 -1.6861716 -1.6741699 -0.7719264 -0.7167775 -0.4984585 -0.4905776 -0.4784240 -0.4718539 -0.4511828 -0.3618023 -0.1999187 -0.1141619 0.2926442 0.3004518 0.3314995 0.3329562 0.3374127 0.3451921 0.3509640 0.3672278 0.3798611 0.3998741 0.4172747 0.4325653 0.4633069 0.5100817 0.5235714 0.5385399 0.5400290 0.5783410 0.6550945 0.6980800 0.7331990 0.7594290 0.8287836 0.8572583 0.8710616 0.8809956 0.8844666 0.8886041 0.8941674 0.8985948 0.9010702 0.9029277 0.9123954 0.9131442 0.9194629 0.9229220 0.9442341 0.9616412 0.9688002 0.9837564 1.0011357 1.0257763 1.0378529 1.0654917 1.0918847 1.1191576 1.1514672 1.1693048 1.2181668 1.2362708 1.2743351 1.2855104 1.3380124 1.3533357 1.4124282 1.4313805 1.5148890 1.5667514 1.5887472 1.6087623 1.6633075 1.7430462 1.7912390 1.8375943 1.8686064 1.8886488 1.9089898 1.9449769 1.9667678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1195.182 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.25926 0.33333 145 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182197 -3.3176821 -3.3147357 -3.3142009 -3.3048814 -3.3041078 -1.6861695 -1.6741723 -0.7719174 -0.7167872 -0.4985639 -0.4901001 -0.4789121 -0.4718509 -0.4512015 -0.3615455 -0.1999729 -0.1142425 0.2917212 0.3039467 0.3267665 0.3322802 0.3363519 0.3456601 0.3537620 0.3652287 0.3775430 0.4032286 0.4197879 0.4312004 0.4638116 0.5103088 0.5235231 0.5384326 0.5401576 0.5776547 0.6561135 0.7009526 0.7347389 0.7582273 0.8300760 0.8553684 0.8712279 0.8811613 0.8847446 0.8889089 0.8950089 0.8994104 0.9001978 0.9032609 0.9126354 0.9147263 0.9183415 0.9212864 0.9426931 0.9569386 0.9658227 0.9849200 1.0007046 1.0307750 1.0404217 1.0624926 1.0978761 1.1144321 1.1466184 1.1630831 1.2150677 1.2336474 1.2694202 1.2865315 1.3398235 1.3550646 1.4188233 1.4314811 1.5133709 1.5793413 1.5933463 1.6418709 1.6815340 1.7471908 1.7887166 1.8124217 1.8493927 1.8730206 1.9127127 1.9239896 1.9573645 1.9963870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1171.628 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.25926 0.41667 146 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182197 -3.3176821 -3.3147352 -3.3142006 -3.3048806 -3.3041081 -1.6861679 -1.6741739 -0.7719104 -0.7167952 -0.4986369 -0.4897286 -0.4792966 -0.4718491 -0.4512132 -0.3613578 -0.2000124 -0.1143013 0.2910452 0.3081661 0.3207903 0.3324932 0.3357188 0.3467147 0.3563863 0.3628876 0.3755996 0.4056530 0.4219586 0.4297425 0.4641754 0.5104853 0.5234890 0.5383582 0.5402597 0.5770827 0.6568771 0.7038719 0.7350667 0.7572758 0.8312160 0.8537862 0.8718810 0.8818416 0.8846089 0.8889560 0.8954893 0.8991071 0.8998687 0.9034575 0.9130099 0.9158195 0.9177649 0.9205786 0.9406543 0.9536753 0.9637514 0.9868342 0.9999009 1.0347114 1.0408738 1.0619390 1.1043099 1.1107430 1.1416290 1.1560012 1.2081919 1.2427361 1.2648125 1.2842876 1.3399993 1.3561182 1.4236777 1.4323091 1.5115815 1.5894244 1.5961216 1.6744861 1.7097001 1.7423374 1.7753937 1.7887643 1.8361536 1.8599541 1.9092094 1.9158985 1.9525144 1.9875977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1006.016 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.25926 0.50000 147 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3182198 -3.3176828 -3.3147351 -3.3142003 -3.3048799 -3.3041083 -1.6861672 -1.6741746 -0.7719078 -0.7167982 -0.4986624 -0.4895869 -0.4794445 -0.4718483 -0.4512178 -0.3612890 -0.2000269 -0.1143230 0.2907986 0.3113558 0.3169623 0.3325804 0.3354992 0.3472175 0.3579150 0.3614180 0.3748215 0.4065272 0.4229630 0.4289710 0.4643057 0.5105535 0.5234782 0.5383307 0.5402984 0.5768567 0.6571599 0.7051618 0.7349865 0.7568974 0.8316781 0.8531448 0.8722030 0.8824895 0.8843701 0.8887018 0.8957359 0.8987911 0.8997731 0.9035381 0.9133314 0.9152266 0.9190217 0.9197933 0.9393914 0.9526189 0.9629718 0.9877544 0.9994517 1.0366985 1.0402412 1.0621055 1.1077039 1.1090340 1.1390672 1.1532087 1.2053357 1.2484911 1.2624636 1.2821418 1.3400460 1.3563458 1.4254759 1.4327285 1.5107747 1.5941288 1.5962569 1.6949892 1.7277977 1.7380197 1.7544016 1.7806892 1.8335484 1.8540285 1.9046876 1.9167479 1.9509774 1.9844119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1717.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 771.761 Mflops Seclr4(Backtransform (CPU)) : 0.110 199.383 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.29630 0.00000 148 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3180251 -3.3174314 -3.3149957 -3.3144043 -3.3048311 -3.3041535 -1.6848724 -1.6743980 -0.7725014 -0.7268362 -0.4959150 -0.4932414 -0.4770587 -0.4729328 -0.4434009 -0.3639035 -0.1925125 -0.1155292 0.2930433 0.2934430 0.3352336 0.3413123 0.3450635 0.3456855 0.3566289 0.3650560 0.3791845 0.3998387 0.4079555 0.4386222 0.4635042 0.5059598 0.5169307 0.5311729 0.5361444 0.5753171 0.6611484 0.6896097 0.7223884 0.7535133 0.8303556 0.8602794 0.8730729 0.8809890 0.8816572 0.8898267 0.8912320 0.8965151 0.9015553 0.9024418 0.9113606 0.9122177 0.9207151 0.9279902 0.9516933 0.9670663 0.9742549 0.9886465 0.9984105 0.9986327 1.0380383 1.0727869 1.0994483 1.1373983 1.1533519 1.1751539 1.2474119 1.2676920 1.2857275 1.2860784 1.3019462 1.3657614 1.3918626 1.4319780 1.5259191 1.5280896 1.5698803 1.5927290 1.6413360 1.7505365 1.8123188 1.8522315 1.8948200 1.9049295 1.9587673 1.9738653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1625.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 738.157 Mflops Seclr4(Backtransform (CPU)) : 0.090 242.726 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.29630 0.08333 149 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180246 -3.3174318 -3.3149955 -3.3144042 -3.3048308 -3.3041528 -1.6848718 -1.6743986 -0.7725001 -0.7268391 -0.4959501 -0.4931143 -0.4771350 -0.4729322 -0.4434328 -0.3638859 -0.1924669 -0.1155703 0.2930808 0.2937008 0.3353964 0.3410701 0.3440758 0.3470610 0.3537821 0.3663594 0.3788398 0.4003935 0.4087022 0.4384725 0.4636290 0.5060243 0.5169168 0.5311375 0.5361605 0.5750124 0.6614706 0.6900860 0.7235695 0.7532832 0.8303481 0.8602113 0.8727575 0.8806299 0.8817515 0.8894005 0.8919993 0.8971581 0.9016198 0.9025144 0.9115468 0.9124055 0.9206671 0.9275743 0.9511497 0.9676862 0.9727132 0.9879768 0.9911110 1.0078726 1.0383933 1.0736528 1.0960316 1.1378526 1.1521095 1.1774578 1.2401967 1.2656971 1.2758547 1.2935302 1.3117000 1.3623861 1.3930534 1.4348495 1.5237746 1.5368446 1.5697389 1.5942151 1.6437749 1.7514637 1.8123046 1.8508145 1.8930876 1.9057092 1.9528188 1.9717086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1776.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1002.726 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.29630 0.16667 150 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180255 -3.3174319 -3.3149950 -3.3144036 -3.3048298 -3.3041542 -1.6848706 -1.6743999 -0.7724988 -0.7268489 -0.4960334 -0.4927749 -0.4773510 -0.4729307 -0.4435198 -0.3638385 -0.1923417 -0.1156837 0.2926513 0.2950358 0.3358133 0.3399351 0.3429892 0.3487290 0.3495311 0.3673411 0.3777279 0.4022362 0.4105197 0.4380381 0.4639696 0.5061790 0.5168818 0.5310458 0.5361790 0.5741548 0.6623662 0.6916179 0.7265925 0.7526711 0.8302501 0.8598828 0.8718961 0.8800811 0.8815913 0.8893210 0.8929387 0.8983207 0.9014214 0.9028561 0.9111818 0.9125589 0.9205810 0.9262069 0.9498448 0.9671924 0.9692907 0.9829035 0.9919922 1.0160025 1.0391547 1.0753741 1.0897619 1.1376061 1.1495413 1.1804291 1.2297824 1.2491557 1.2824340 1.2941027 1.3246261 1.3593006 1.3970980 1.4387147 1.5224311 1.5558169 1.5708316 1.5986083 1.6512930 1.7535998 1.8118614 1.8464704 1.8864049 1.9068209 1.9398428 1.9604483 1.9839535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) : 1.3 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1751.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 918.546 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.101 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.29630 0.25000 151 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180261 -3.3174323 -3.3149945 -3.3144039 -3.3048295 -3.3041547 -1.6848686 -1.6744019 -0.7724951 -0.7268621 -0.4961258 -0.4923153 -0.4776666 -0.4729292 -0.4436350 -0.3637738 -0.1921698 -0.1158396 0.2920126 0.2972246 0.3355992 0.3371402 0.3417401 0.3470609 0.3514855 0.3667173 0.3758672 0.4051642 0.4126109 0.4373806 0.4644239 0.5064108 0.5168332 0.5309174 0.5362274 0.5729277 0.6636192 0.6942878 0.7303026 0.7518035 0.8300667 0.8593197 0.8706005 0.8795935 0.8816989 0.8898488 0.8937241 0.8989594 0.9008273 0.9034512 0.9111384 0.9134740 0.9201242 0.9240610 0.9483273 0.9636358 0.9645470 0.9831933 0.9935137 1.0218824 1.0401567 1.0736842 1.0894013 1.1356684 1.1467148 1.1768085 1.2226490 1.2390305 1.2818678 1.2984923 1.3271542 1.3645898 1.4031026 1.4409377 1.5208104 1.5682115 1.5847060 1.6086615 1.6643924 1.7555491 1.8097294 1.8382963 1.8726276 1.9049034 1.9271859 1.9401687 1.9727992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1671.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 690.956 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.751 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.8 K= 0.03704 0.29630 0.33333 152 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180258 -3.3174323 -3.3149947 -3.3144037 -3.3048297 -3.3041563 -1.6848668 -1.6744039 -0.7724925 -0.7268729 -0.4962006 -0.4918508 -0.4780075 -0.4729274 -0.4437458 -0.3637103 -0.1919964 -0.1159967 0.2913732 0.2999849 0.3306605 0.3372638 0.3409173 0.3471997 0.3540975 0.3649683 0.3736666 0.4083791 0.4142939 0.4366499 0.4648799 0.5066490 0.5167871 0.5307879 0.5362779 0.5716481 0.6649085 0.6976087 0.7335406 0.7509048 0.8297870 0.8585523 0.8699933 0.8793002 0.8818014 0.8904405 0.8943098 0.8988629 0.9002373 0.9038620 0.9109546 0.9149392 0.9191294 0.9225131 0.9465409 0.9595287 0.9599900 0.9864390 0.9945236 1.0256200 1.0408685 1.0697004 1.0952798 1.1329010 1.1439114 1.1669938 1.2126933 1.2429381 1.2775532 1.3024270 1.3257658 1.3709610 1.4091913 1.4431875 1.5185608 1.5723989 1.5968185 1.6346854 1.6843767 1.7549751 1.8031071 1.8205970 1.8583795 1.8982536 1.9120199 1.9298466 1.9653682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1624.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 635.785 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.234 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.29630 0.41667 153 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180264 -3.3174323 -3.3149947 -3.3144035 -3.3048289 -3.3041566 -1.6848653 -1.6744054 -0.7724901 -0.7268821 -0.4962474 -0.4915023 -0.4782754 -0.4729263 -0.4438251 -0.3636645 -0.1918687 -0.1161127 0.2909060 0.3026868 0.3259788 0.3376840 0.3404500 0.3477991 0.3568625 0.3626399 0.3718243 0.4110239 0.4151319 0.4360689 0.4652102 0.5068365 0.5167525 0.5306973 0.5363201 0.5706756 0.6658820 0.7004808 0.7355803 0.7502174 0.8295081 0.8578474 0.8698668 0.8795035 0.8814703 0.8911270 0.8946773 0.8982420 0.8999945 0.9040084 0.9108577 0.9160701 0.9184836 0.9217610 0.9443968 0.9565700 0.9574248 0.9896253 0.9946768 1.0277157 1.0411557 1.0672063 1.1018047 1.1303799 1.1418134 1.1577087 1.2043120 1.2511287 1.2735239 1.3031575 1.3252053 1.3737585 1.4137552 1.4455810 1.5163749 1.5763329 1.6010119 1.6653330 1.7121864 1.7492299 1.7827229 1.7996483 1.8538836 1.8919835 1.8975278 1.9289241 1.9613749 1.9983990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 644.946 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.972 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.29630 0.50000 154 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3180266 -3.3174322 -3.3149942 -3.3144030 -3.3048275 -3.3041569 -1.6848648 -1.6744059 -0.7724884 -0.7268840 -0.4962625 -0.4913720 -0.4783774 -0.4729255 -0.4438535 -0.3636477 -0.1918217 -0.1161551 0.2907349 0.3039525 0.3240048 0.3378520 0.3402884 0.3480917 0.3590233 0.3606244 0.3710931 0.4121610 0.4152525 0.4358498 0.4653312 0.5069068 0.5167428 0.5306675 0.5363373 0.5703166 0.6662479 0.7016443 0.7362551 0.7499589 0.8294377 0.8575582 0.8699766 0.8797854 0.8813627 0.8915645 0.8949070 0.8979231 0.8999319 0.9041851 0.9109043 0.9163031 0.9189880 0.9214729 0.9432695 0.9558854 0.9564865 0.9911981 0.9945328 1.0284280 1.0412657 1.0665168 1.1048153 1.1291927 1.1411680 1.1539231 1.2012299 1.2551356 1.2717816 1.3027562 1.3252017 1.3743539 1.4154900 1.4466301 1.5154546 1.5780500 1.6022592 1.6807525 1.7417912 1.7453735 1.7503008 1.7934361 1.8543599 1.8878879 1.8936078 1.9291516 1.9602021 1.9977363 1.9977523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 626.114 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.156 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.03704 0.33333 0.00000 155 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3178075 -3.3171668 -3.3152713 -3.3146317 -3.3047751 -3.3042082 -1.6835286 -1.6747404 -0.7727079 -0.7361662 -0.4939631 -0.4934953 -0.4774214 -0.4741994 -0.4353735 -0.3672286 -0.1842169 -0.1179398 0.2890779 0.2900263 0.3404467 0.3442042 0.3472561 0.3494544 0.3606201 0.3668902 0.3757493 0.4023214 0.4057231 0.4445809 0.4634606 0.5016809 0.5102797 0.5231515 0.5341666 0.5697239 0.6690392 0.6869796 0.7180616 0.7449617 0.8335073 0.8593124 0.8726223 0.8778430 0.8823469 0.8907510 0.8910507 0.8981666 0.9016311 0.9026903 0.9097833 0.9123281 0.9204235 0.9286449 0.9560723 0.9660182 0.9708313 0.9757229 0.9952287 0.9992905 1.0477980 1.0704642 1.1102680 1.1400165 1.1464579 1.1970590 1.2302274 1.2816134 1.2901491 1.3020894 1.3068097 1.3706430 1.3827223 1.4295732 1.5158654 1.5436122 1.5689753 1.6051655 1.6452353 1.7681159 1.8145957 1.8455272 1.8916434 1.8977528 1.9729637 1.9858187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1187.775 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.33333 0.08333 156 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178074 -3.3171664 -3.3152704 -3.3146312 -3.3047745 -3.3042071 -1.6835280 -1.6747408 -0.7727077 -0.7361693 -0.4939218 -0.4934408 -0.4774620 -0.4741992 -0.4354303 -0.3672477 -0.1841313 -0.1179844 0.2886236 0.2905995 0.3405092 0.3441263 0.3472034 0.3497444 0.3583291 0.3680796 0.3753302 0.4020860 0.4071016 0.4444956 0.4635427 0.5017609 0.5102694 0.5231102 0.5341767 0.5693284 0.6694236 0.6876672 0.7191867 0.7448652 0.8333693 0.8594627 0.8723813 0.8778145 0.8821229 0.8903682 0.8919253 0.8986170 0.9017013 0.9028567 0.9100596 0.9125568 0.9205288 0.9283657 0.9550493 0.9644555 0.9710723 0.9780412 0.9889875 1.0055276 1.0476478 1.0719526 1.1059806 1.1403512 1.1467392 1.1980627 1.2278814 1.2672063 1.2941849 1.3068719 1.3129015 1.3676663 1.3838254 1.4353386 1.5172876 1.5472548 1.5682628 1.6061048 1.6473804 1.7683699 1.8133213 1.8459725 1.8893219 1.8990452 1.9695573 1.9803644 1.9997566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1076.421 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.33333 0.16667 157 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178073 -3.3171666 -3.3152701 -3.3146317 -3.3047727 -3.3042080 -1.6835270 -1.6747419 -0.7727096 -0.7361799 -0.4938486 -0.4932497 -0.4775785 -0.4741994 -0.4355852 -0.3673014 -0.1838965 -0.1181083 0.2879792 0.2915933 0.3405963 0.3437649 0.3469818 0.3503099 0.3549104 0.3690149 0.3741296 0.4024773 0.4098409 0.4442463 0.4637660 0.5019549 0.5102363 0.5229951 0.5341826 0.5682351 0.6704840 0.6896482 0.7221977 0.7445694 0.8328004 0.8597509 0.8714817 0.8776566 0.8810502 0.8906811 0.8927837 0.8990494 0.9015608 0.9033233 0.9094853 0.9128958 0.9205095 0.9273694 0.9528483 0.9604972 0.9712169 0.9809352 0.9849140 1.0115232 1.0469806 1.0760693 1.0969601 1.1401506 1.1469289 1.1959667 1.2247087 1.2516368 1.2945383 1.3085687 1.3240073 1.3675972 1.3877686 1.4446778 1.5200082 1.5594067 1.5671222 1.6087367 1.6541401 1.7682206 1.8101012 1.8459990 1.8830805 1.9003441 1.9588671 1.9690698 1.9939127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1565.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 970.295 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.867 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.33333 0.25000 158 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178075 -3.3171660 -3.3152701 -3.3146309 -3.3047734 -3.3042079 -1.6835254 -1.6747436 -0.7727114 -0.7361932 -0.4938007 -0.4929242 -0.4777531 -0.4741992 -0.4357944 -0.3673753 -0.1835737 -0.1182798 0.2874036 0.2927102 0.3400490 0.3430779 0.3465117 0.3500162 0.3542723 0.3685149 0.3723294 0.4038150 0.4126994 0.4438991 0.4640798 0.5022305 0.5101924 0.5228385 0.5341952 0.5667273 0.6719697 0.6926566 0.7262130 0.7441181 0.8319853 0.8600613 0.8700418 0.8776663 0.8798495 0.8913747 0.8932958 0.8992449 0.9013098 0.9039238 0.9091798 0.9137161 0.9201560 0.9258181 0.9506267 0.9564485 0.9666385 0.9843999 0.9867139 1.0150924 1.0461020 1.0798152 1.0906473 1.1387097 1.1466342 1.1859314 1.2200671 1.2471895 1.2918806 1.3111506 1.3259220 1.3764037 1.3937165 1.4512113 1.5210686 1.5645822 1.5821808 1.6139767 1.6664676 1.7660141 1.8058814 1.8410577 1.8743154 1.8988794 1.9428212 1.9597264 1.9848287 1.9906016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 930.210 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.234 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.33333 0.33333 159 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178080 -3.3171667 -3.3152702 -3.3146305 -3.3047735 -3.3042102 -1.6835238 -1.6747452 -0.7727137 -0.7362065 -0.4937762 -0.4925588 -0.4779455 -0.4741987 -0.4360011 -0.3674505 -0.1832486 -0.1184541 0.2869496 0.2937994 0.3378681 0.3429954 0.3460879 0.3496200 0.3560908 0.3669082 0.3703176 0.4055044 0.4150432 0.4435442 0.4643960 0.5025138 0.5101438 0.5226796 0.5342230 0.5652109 0.6735065 0.6959772 0.7301455 0.7436099 0.8309496 0.8602786 0.8689400 0.8776739 0.8790293 0.8922823 0.8937340 0.8987072 0.9008325 0.9042422 0.9087173 0.9151046 0.9194511 0.9244307 0.9485767 0.9530234 0.9615280 0.9882684 0.9897692 1.0167081 1.0451582 1.0762656 1.0947799 1.1362760 1.1466400 1.1729172 1.2109348 1.2534615 1.2878558 1.3126717 1.3258496 1.3854019 1.3993676 1.4564172 1.5198597 1.5649308 1.5995408 1.6286516 1.6855299 1.7616194 1.7987897 1.8225239 1.8698816 1.8937538 1.9292224 1.9542909 1.9716057 1.9846904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 832.477 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.312 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.03704 0.33333 0.41667 160 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178077 -3.3171656 -3.3152705 -3.3146307 -3.3047734 -3.3042099 -1.6835226 -1.6747464 -0.7727148 -0.7362157 -0.4937652 -0.4922736 -0.4780986 -0.4741986 -0.4361501 -0.3675059 -0.1830089 -0.1185832 0.2866588 0.2946314 0.3355997 0.3433094 0.3458686 0.3496115 0.3586827 0.3645414 0.3687506 0.4068514 0.4165195 0.4432864 0.4646361 0.5027356 0.5101076 0.5225655 0.5342546 0.5640960 0.6746715 0.6986211 0.7329800 0.7432169 0.8300837 0.8602396 0.8682177 0.8777603 0.8784822 0.8935528 0.8940600 0.8976460 0.9004390 0.9043840 0.9084612 0.9162465 0.9186261 0.9236274 0.9473175 0.9500890 0.9586121 0.9901792 0.9930137 1.0172442 1.0446775 1.0721333 1.1010856 1.1336831 1.1481714 1.1612884 1.2039034 1.2604543 1.2842739 1.3133342 1.3260605 1.3903137 1.4029258 1.4610776 1.5176584 1.5662639 1.6049355 1.6514443 1.7115269 1.7576986 1.7796929 1.8004886 1.8687520 1.8906395 1.9206439 1.9501924 1.9645183 1.9833739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3815.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 726.844 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.422 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.33333 0.50000 161 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3178078 -3.3171662 -3.3152697 -3.3146304 -3.3047712 -3.3042104 -1.6835221 -1.6747468 -0.7727145 -0.7362192 -0.4937619 -0.4921658 -0.4781573 -0.4741985 -0.4362043 -0.3675264 -0.1829207 -0.1186306 0.2865570 0.2949489 0.3347098 0.3434678 0.3457979 0.3496510 0.3611009 0.3621789 0.3681742 0.4073696 0.4170149 0.4431958 0.4647253 0.5028153 0.5100953 0.5225274 0.5342694 0.5636879 0.6751070 0.6996389 0.7340047 0.7430655 0.8297643 0.8602244 0.8680281 0.8780581 0.8780713 0.8940793 0.8946991 0.8970105 0.9003410 0.9044066 0.9083242 0.9165766 0.9185647 0.9234826 0.9470388 0.9486751 0.9578314 0.9907200 0.9943436 1.0173805 1.0445998 1.0706118 1.1038883 1.1324236 1.1517610 1.1539745 1.2014254 1.2633682 1.2828170 1.3136092 1.3261002 1.3916222 1.4041704 1.4630796 1.5165851 1.5670279 1.6060102 1.6622088 1.7377720 1.7506681 1.7588473 1.7922056 1.8680781 1.8913459 1.9166065 1.9486172 1.9629663 1.9835789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 667.855 Mflops Seclr4(Backtransform (CPU)) : 0.090 247.080 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.37037 0.00000 162 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3175676 -3.3168882 -3.3155575 -3.3148793 -3.3047149 -3.3042668 -1.6821829 -1.6752086 -0.7724010 -0.7445471 -0.4936830 -0.4910342 -0.4785682 -0.4756646 -0.4271018 -0.3721023 -0.1752125 -0.1214367 0.2842016 0.2861473 0.3452149 0.3456743 0.3504071 0.3528852 0.3657523 0.3686348 0.3761406 0.3965020 0.4113259 0.4509264 0.4619483 0.4971725 0.5042776 0.5150271 0.5335997 0.5631296 0.6767885 0.6871800 0.7141049 0.7363642 0.8365801 0.8577371 0.8716270 0.8744769 0.8841760 0.8911513 0.8920639 0.8997132 0.9025654 0.9030672 0.9084892 0.9124124 0.9199187 0.9291814 0.9576265 0.9592366 0.9656262 0.9732949 0.9931780 0.9986286 1.0593025 1.0702210 1.1173118 1.1284239 1.1520896 1.2129882 1.2223025 1.2786168 1.2924594 1.3110749 1.3367538 1.3735629 1.3783963 1.4283147 1.4952732 1.5626625 1.5768423 1.6140563 1.6503927 1.7735042 1.7839238 1.8631205 1.8895763 1.8997930 1.9386384 1.9995339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1777.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1553.736 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.935 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.37037 0.08333 163 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3175675 -3.3168877 -3.3155578 -3.3148798 -3.3047149 -3.3042653 -1.6821824 -1.6752090 -0.7724023 -0.7445508 -0.4935847 -0.4910385 -0.4785774 -0.4756651 -0.4271780 -0.3721480 -0.1751061 -0.1214702 0.2837346 0.2864498 0.3447384 0.3464068 0.3504199 0.3528162 0.3642979 0.3695404 0.3757174 0.3964952 0.4121882 0.4509214 0.4619299 0.4972634 0.5042681 0.5149769 0.5336067 0.5627394 0.6772128 0.6879010 0.7150750 0.7364045 0.8363648 0.8579487 0.8713281 0.8744873 0.8836256 0.8912225 0.8924052 0.8999127 0.9024039 0.9033514 0.9085367 0.9126157 0.9199096 0.9290273 0.9555554 0.9569292 0.9696083 0.9739601 0.9884989 1.0024208 1.0585663 1.0721458 1.1128445 1.1288878 1.1525344 1.2098723 1.2247832 1.2678733 1.2988949 1.3105197 1.3406739 1.3744290 1.3760919 1.4359726 1.4974738 1.5643914 1.5758806 1.6143950 1.6519500 1.7741232 1.7821474 1.8618147 1.8882262 1.9005665 1.9376616 1.9947043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1722.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 877.592 Mflops Seclr4(Backtransform (CPU)) : 0.100 219.756 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.37037 0.16667 164 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3175672 -3.3168874 -3.3155578 -3.3148789 -3.3047129 -3.3042656 -1.6821817 -1.6752098 -0.7724068 -0.7445604 -0.4933113 -0.4910523 -0.4786057 -0.4756660 -0.4273856 -0.3722728 -0.1748138 -0.1215632 0.2828845 0.2868353 0.3443731 0.3474370 0.3504653 0.3525958 0.3622340 0.3701043 0.3746088 0.3967340 0.4143078 0.4509115 0.4618953 0.4975068 0.5042418 0.5148419 0.5336235 0.5616784 0.6783921 0.6899196 0.7177488 0.7364693 0.8357247 0.8586141 0.8706500 0.8745474 0.8822143 0.8918004 0.8930874 0.8999525 0.9022634 0.9039105 0.9079130 0.9131506 0.9201271 0.9286791 0.9504703 0.9555465 0.9729206 0.9762833 0.9846017 1.0058240 1.0565118 1.0773712 1.1030065 1.1298098 1.1525056 1.2006954 1.2288050 1.2569816 1.3020105 1.3087759 1.3463123 1.3750821 1.3815243 1.4491876 1.5040089 1.5688425 1.5753082 1.6152865 1.6574013 1.7745714 1.7778812 1.8562276 1.8854477 1.9020073 1.9339253 1.9834416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1666.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 732.883 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.37037 0.25000 165 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3175666 -3.3168870 -3.3155580 -3.3148791 -3.3047133 -3.3042654 -1.6821804 -1.6752112 -0.7724129 -0.7445752 -0.4929205 -0.4910806 -0.4786546 -0.4756677 -0.4276692 -0.3724435 -0.1744123 -0.1216936 0.2821202 0.2869264 0.3442583 0.3482770 0.3506628 0.3522481 0.3609441 0.3693791 0.3731800 0.3974382 0.4167777 0.4509072 0.4618556 0.4978441 0.5041991 0.5146574 0.5336495 0.5602259 0.6800438 0.6927984 0.7214166 0.7365046 0.8348070 0.8593859 0.8692584 0.8746481 0.8804191 0.8925245 0.8935250 0.8997679 0.9020590 0.9044192 0.9073276 0.9140311 0.9199455 0.9278124 0.9458755 0.9539679 0.9681999 0.9822907 0.9860209 1.0069967 1.0536289 1.0836285 1.0937536 1.1305200 1.1510710 1.1877635 1.2252975 1.2584787 1.3014052 1.3058829 1.3474127 1.3802478 1.3931050 1.4591058 1.5118785 1.5678724 1.5865201 1.6172252 1.6680078 1.7681523 1.7776603 1.8423555 1.8832615 1.9008913 1.9283635 1.9728888 1.9984022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 647.988 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.422 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.37037 0.33333 166 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3175672 -3.3168869 -3.3155574 -3.3148787 -3.3047135 -3.3042668 -1.6821791 -1.6752125 -0.7724190 -0.7445893 -0.4924986 -0.4911282 -0.4787147 -0.4756691 -0.4279519 -0.3726154 -0.1740076 -0.1218276 0.2816102 0.2867202 0.3442926 0.3486044 0.3511548 0.3518937 0.3607910 0.3677228 0.3717171 0.3983956 0.4189003 0.4509213 0.4618332 0.4981893 0.5041486 0.5144705 0.5336909 0.5587821 0.6817621 0.6957962 0.7251684 0.7364628 0.8339049 0.8603934 0.8679686 0.8749052 0.8788990 0.8931559 0.8941187 0.8995438 0.9015733 0.9045546 0.9066017 0.9151980 0.9194190 0.9268742 0.9427707 0.9524342 0.9629804 0.9863525 0.9904397 1.0068375 1.0512596 1.0807178 1.0958636 1.1304502 1.1495226 1.1740251 1.2186957 1.2658671 1.2990034 1.3045119 1.3474750 1.3858724 1.4032059 1.4669038 1.5160349 1.5659638 1.6009616 1.6243404 1.6850029 1.7612708 1.7760329 1.8190513 1.8753001 1.8998128 1.9265709 1.9662430 1.9900446 1.9935071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 624.330 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.234 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.03704 0.37037 0.41667 167 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3175676 -3.3168868 -3.3155576 -3.3148790 -3.3047137 -3.3042678 -1.6821782 -1.6752134 -0.7724233 -0.7445998 -0.4921521 -0.4911933 -0.4787667 -0.4756703 -0.4281576 -0.3727423 -0.1737093 -0.1219281 0.2813678 0.2864106 0.3443369 0.3486700 0.3515618 0.3517263 0.3615965 0.3658278 0.3705104 0.3991883 0.4202758 0.4509424 0.4618281 0.4984483 0.5041045 0.5143302 0.5337293 0.5577258 0.6830689 0.6980642 0.7279930 0.7363714 0.8331479 0.8610247 0.8669705 0.8750527 0.8778791 0.8931075 0.8952737 0.8985160 0.9011234 0.9045689 0.9061059 0.9161386 0.9186305 0.9262132 0.9411562 0.9509152 0.9595521 0.9884526 0.9944647 1.0063959 1.0497945 1.0749972 1.1019247 1.1296430 1.1498389 1.1621259 1.2143485 1.2713875 1.2959970 1.3055030 1.3475821 1.3904298 1.4075884 1.4736560 1.5161574 1.5657004 1.6060758 1.6387848 1.7083917 1.7591257 1.7670846 1.7932987 1.8601972 1.9061674 1.9258560 1.9625425 1.9813081 1.9881867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1746.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1543.522 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.020 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.37037 0.50000 168 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3175677 -3.3168866 -3.3155575 -3.3148784 -3.3047135 -3.3042673 -1.6821777 -1.6752137 -0.7724242 -0.7446028 -0.4920077 -0.4912323 -0.4787870 -0.4756707 -0.4282328 -0.3727882 -0.1735995 -0.1219652 0.2813081 0.2862633 0.3443444 0.3487025 0.3515009 0.3518768 0.3624351 0.3646561 0.3700232 0.3994977 0.4207498 0.4509528 0.4618290 0.4985457 0.5040913 0.5142821 0.5337506 0.5573455 0.6835578 0.6989057 0.7290594 0.7363156 0.8329712 0.8612849 0.8666617 0.8752384 0.8776743 0.8929368 0.8963785 0.8980369 0.9009839 0.9046261 0.9059158 0.9165821 0.9183469 0.9262074 0.9407997 0.9502695 0.9587118 0.9891529 0.9959770 1.0062493 1.0494586 1.0729012 1.1044629 1.1291518 1.1528086 1.1549331 1.2130004 1.2733186 1.2947253 1.3063194 1.3476205 1.3922654 1.4084261 1.4766214 1.5155248 1.5659742 1.6068064 1.6458204 1.7302836 1.7473149 1.7638700 1.7814970 1.8531516 1.9115331 1.9237008 1.9617429 1.9773180 1.9868498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 908.576 Mflops Seclr4(Backtransform (CPU)) : 0.110 198.629 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.40741 0.00000 169 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3173079 -3.3165986 -3.3158538 -3.3151429 -3.3046522 -3.3043276 -1.6808721 -1.6758147 -0.7714181 -0.7518478 -0.4925272 -0.4886149 -0.4803492 -0.4773243 -0.4186402 -0.3782605 -0.1658501 -0.1261613 0.2799220 0.2822759 0.3471711 0.3490341 0.3529380 0.3551693 0.3676144 0.3711660 0.3819420 0.3912174 0.4168068 0.4532553 0.4625532 0.4928604 0.4994483 0.5070457 0.5343840 0.5562719 0.6843322 0.6892999 0.7106333 0.7279008 0.8398413 0.8557948 0.8705589 0.8712250 0.8863007 0.8912894 0.8938768 0.9005735 0.9035837 0.9036390 0.9083169 0.9128141 0.9191538 0.9291164 0.9505260 0.9535443 0.9665253 0.9747453 0.9920200 0.9968324 1.0716405 1.0726882 1.1163391 1.1189870 1.1577256 1.1985848 1.2491807 1.2776197 1.2907293 1.3191738 1.3614503 1.3649519 1.3871767 1.4234503 1.4855601 1.5787523 1.5877323 1.6189830 1.6549680 1.7308404 1.7886783 1.8753859 1.8974421 1.9015353 1.9053796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 665.887 Mflops Seclr4(Backtransform (CPU)) : 0.100 219.354 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.40741 0.08333 170 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173085 -3.3165986 -3.3158536 -3.3151439 -3.3046522 -3.3043264 -1.6808717 -1.6758149 -0.7714204 -0.7518519 -0.4924332 -0.4886203 -0.4803324 -0.4773254 -0.4187284 -0.3783246 -0.1657395 -0.1261719 0.2794769 0.2822854 0.3470708 0.3495181 0.3529980 0.3550810 0.3670500 0.3716243 0.3815646 0.3911183 0.4173643 0.4533555 0.4623917 0.4929675 0.4994437 0.5069883 0.5343889 0.5559544 0.6847538 0.6899686 0.7114054 0.7280604 0.8395806 0.8559926 0.8702363 0.8713048 0.8855431 0.8914613 0.8940124 0.9005869 0.9031533 0.9040890 0.9082585 0.9128945 0.9191692 0.9290675 0.9479221 0.9536304 0.9688164 0.9753915 0.9884203 0.9987506 1.0702928 1.0748607 1.1146197 1.1173853 1.1575428 1.1970736 1.2494323 1.2707718 1.2949536 1.3184218 1.3633535 1.3658242 1.3857755 1.4330440 1.4873948 1.5799759 1.5865286 1.6186905 1.6560415 1.7312429 1.7864444 1.8688170 1.8956532 1.9036189 1.9091375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 643.347 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.156 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.40741 0.16667 171 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173089 -3.3165983 -3.3158533 -3.3151447 -3.3046505 -3.3043268 -1.6808712 -1.6758155 -0.7714275 -0.7518630 -0.4921738 -0.4886367 -0.4802884 -0.4773277 -0.4189700 -0.3784992 -0.1654365 -0.1262021 0.2785132 0.2820505 0.3471111 0.3506249 0.3531568 0.3548761 0.3658466 0.3724047 0.3805056 0.3909772 0.4187896 0.4536639 0.4619359 0.4932471 0.4994327 0.5068405 0.5343946 0.5550892 0.6859474 0.6917983 0.7135410 0.7285034 0.8391219 0.8566765 0.8694147 0.8715502 0.8839668 0.8917741 0.8942038 0.9005478 0.9029147 0.9043760 0.9071584 0.9133697 0.9191853 0.9291718 0.9433368 0.9528961 0.9725380 0.9769131 0.9849431 0.9997463 1.0667993 1.0805898 1.1050680 1.1194574 1.1560862 1.1911520 1.2461266 1.2679193 1.2970948 1.3163799 1.3638953 1.3676312 1.3932434 1.4499402 1.4936339 1.5818365 1.5858270 1.6178513 1.6603820 1.7321208 1.7799625 1.8544085 1.8924645 1.9068688 1.9144338 1.9876104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1418.491 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.966 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.40741 0.25000 172 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173084 -3.3165983 -3.3158529 -3.3151442 -3.3046500 -3.3043264 -1.6808702 -1.6758165 -0.7714359 -0.7518775 -0.4918071 -0.4886639 -0.4802338 -0.4773308 -0.4192998 -0.3787386 -0.1650198 -0.1262463 0.2775297 0.2813763 0.3475617 0.3519535 0.3534048 0.3547022 0.3643780 0.3729401 0.3789951 0.3910581 0.4205224 0.4542068 0.4612332 0.4936407 0.4994059 0.5066453 0.5344252 0.5539113 0.6876599 0.6943117 0.7165458 0.7290424 0.8385658 0.8577676 0.8683330 0.8718497 0.8820052 0.8919320 0.8948924 0.9003689 0.9029345 0.9045188 0.9063067 0.9143232 0.9192679 0.9292362 0.9390108 0.9520609 0.9698176 0.9814278 0.9866273 0.9990330 1.0621530 1.0871092 1.0953106 1.1220050 1.1529152 1.1806293 1.2392581 1.2742349 1.2968625 1.3134772 1.3622019 1.3712146 1.4072275 1.4631614 1.5043249 1.5777024 1.5947914 1.6169062 1.6697745 1.7327805 1.7708124 1.8356305 1.8853468 1.9060272 1.9211335 1.9763375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 1.6 number of local orbitals, nlo (hamilt) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 911.267 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.074 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.40741 0.33333 173 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173083 -3.3165980 -3.3158523 -3.3151442 -3.3046503 -3.3043273 -1.6808693 -1.6758174 -0.7714454 -0.7518918 -0.4914230 -0.4887011 -0.4801852 -0.4773342 -0.4196301 -0.3789791 -0.1645999 -0.1262941 0.2768259 0.2803986 0.3483893 0.3528491 0.3538540 0.3549244 0.3627167 0.3731444 0.3774114 0.3913629 0.4220423 0.4549644 0.4603655 0.4940395 0.4993651 0.5064538 0.5344628 0.5527369 0.6894741 0.6968106 0.7196659 0.7294908 0.8381644 0.8589334 0.8671331 0.8722762 0.8801129 0.8919694 0.8953456 0.9002331 0.9029184 0.9044238 0.9051351 0.9152933 0.9188701 0.9290812 0.9356974 0.9512797 0.9649409 0.9858394 0.9904093 0.9980867 1.0581020 1.0823295 1.0981790 1.1239039 1.1494513 1.1682717 1.2345360 1.2801084 1.2985407 1.3103778 1.3613467 1.3753366 1.4179952 1.4722524 1.5146308 1.5736371 1.6051712 1.6199376 1.6848616 1.7330417 1.7625378 1.8123460 1.8682665 1.9056550 1.9278643 1.9708597 1.9884120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1583.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 736.950 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.715 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03704 0.40741 0.41667 174 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173091 -3.3165978 -3.3158536 -3.3151447 -3.3046510 -3.3043283 -1.6808687 -1.6758181 -0.7714525 -0.7519030 -0.4911268 -0.4887385 -0.4801538 -0.4773371 -0.4198723 -0.3791565 -0.1642904 -0.1263317 0.2765112 0.2794716 0.3492926 0.3529324 0.3540732 0.3561296 0.3610047 0.3731593 0.3761967 0.3916910 0.4230391 0.4557861 0.4594920 0.4943401 0.4993238 0.5063092 0.5344946 0.5518762 0.6908706 0.6986305 0.7220722 0.7297163 0.8378943 0.8597903 0.8661550 0.8725012 0.8787941 0.8916971 0.8957540 0.9000709 0.9025896 0.9041187 0.9042804 0.9158562 0.9182618 0.9289324 0.9339831 0.9506976 0.9612908 0.9886207 0.9922129 0.9989206 1.0555229 1.0755217 1.1039455 1.1246838 1.1480277 1.1574063 1.2323376 1.2818707 1.3027106 1.3078818 1.3611299 1.3787774 1.4228171 1.4787935 1.5204653 1.5717572 1.6071367 1.6306930 1.7043386 1.7329864 1.7589616 1.7864028 1.8483221 1.9049347 1.9340131 1.9706730 1.9810745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 656.508 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.516 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.40741 0.50000 175 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3173089 -3.3165973 -3.3158538 -3.3151443 -3.3046511 -3.3043275 -1.6808684 -1.6758183 -0.7714544 -0.7519065 -0.4910141 -0.4887546 -0.4801427 -0.4773381 -0.4199609 -0.3792208 -0.1641768 -0.1263458 0.2764613 0.2790668 0.3497208 0.3528591 0.3541011 0.3570582 0.3599885 0.3731474 0.3757406 0.3918325 0.4233808 0.4562222 0.4590467 0.4944514 0.4993117 0.5062613 0.5345127 0.5515724 0.6914044 0.6992898 0.7230020 0.7297706 0.8379734 0.8601554 0.8657800 0.8726933 0.8785584 0.8914329 0.8961410 0.9002568 0.9026050 0.9038368 0.9043631 0.9163176 0.9179673 0.9291032 0.9336085 0.9506399 0.9601355 0.9896887 0.9921899 0.9999499 1.0548699 1.0730144 1.1062132 1.1248391 1.1501971 1.1507535 1.2317996 1.2820803 1.3050431 1.3067090 1.3611129 1.3801723 1.4239061 1.4813467 1.5221169 1.5715620 1.6069658 1.6357958 1.7207746 1.7278829 1.7635569 1.7683013 1.8389892 1.9043614 1.9369839 1.9718485 1.9786879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4487.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1538.415 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 658.649 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.258 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.03704 0.44444 0.00000 176 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170341 -3.3163049 -3.3161538 -3.3154245 -3.3045881 -3.3043914 -1.6796295 -1.6765644 -0.7696066 -0.7580010 -0.4906833 -0.4864529 -0.4824173 -0.4791631 -0.4100817 -0.3854100 -0.1565087 -0.1321580 0.2770828 0.2789623 0.3489742 0.3518483 0.3544313 0.3552952 0.3683201 0.3749300 0.3871150 0.3877661 0.4229909 0.4476434 0.4690760 0.4887644 0.4961031 0.4998947 0.5364408 0.5498139 0.6912805 0.6923545 0.7078650 0.7197349 0.8430258 0.8531066 0.8687810 0.8690840 0.8878875 0.8910038 0.8955545 0.9000311 0.9038983 0.9040355 0.9100651 0.9128901 0.9177601 0.9263906 0.9445583 0.9488444 0.9694772 0.9749517 0.9914298 0.9946281 1.0775802 1.0838912 1.1050152 1.1153883 1.1631368 1.1862210 1.2738296 1.2835665 1.2870892 1.3272045 1.3564843 1.3657562 1.3958150 1.4129718 1.5015315 1.5829010 1.5990710 1.6202561 1.6586756 1.6929844 1.7928589 1.8591631 1.8851295 1.9003407 1.9303053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1739.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1032.806 Mflops Seclr4(Backtransform (CPU)) : 0.090 245.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.44444 0.08333 177 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170338 -3.3163043 -3.3161537 -3.3154233 -3.3045878 -3.3043898 -1.6796292 -1.6765645 -0.7696090 -0.7580046 -0.4905992 -0.4864519 -0.4823837 -0.4791636 -0.4101747 -0.3854867 -0.1564081 -0.1321384 0.2766525 0.2787627 0.3490465 0.3521878 0.3545350 0.3553574 0.3680391 0.3752922 0.3869162 0.3876176 0.4232263 0.4476519 0.4689700 0.4888604 0.4961130 0.4998663 0.5364305 0.5495938 0.6915810 0.6930660 0.7084524 0.7200335 0.8429766 0.8533988 0.8689129 0.8689776 0.8874433 0.8911602 0.8956220 0.9001431 0.9036597 0.9044348 0.9101160 0.9132188 0.9179643 0.9265188 0.9430625 0.9489409 0.9710124 0.9759766 0.9888916 0.9951056 1.0797911 1.0821194 1.1062352 1.1118299 1.1623793 1.1850786 1.2687451 1.2839656 1.2891490 1.3267033 1.3569452 1.3651305 1.3971667 1.4235971 1.5029930 1.5842570 1.5977792 1.6194530 1.6597349 1.6936487 1.7895062 1.8508762 1.8890784 1.9002762 1.9326958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1706.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 922.083 Mflops Seclr4(Backtransform (CPU)) : 0.070 318.925 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.44444 0.16667 178 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170340 -3.3163037 -3.3161534 -3.3154232 -3.3045860 -3.3043902 -1.6796289 -1.6765648 -0.7696176 -0.7580148 -0.4903686 -0.4864519 -0.4822915 -0.4791663 -0.4104297 -0.3856976 -0.1561323 -0.1320860 0.2756190 0.2780821 0.3493549 0.3530652 0.3547751 0.3555709 0.3672445 0.3762562 0.3863380 0.3871983 0.4238453 0.4476880 0.4686658 0.4890991 0.4961390 0.4997808 0.5363885 0.5489921 0.6926095 0.6947720 0.7100910 0.7208163 0.8429175 0.8541369 0.8684673 0.8692580 0.8860277 0.8910948 0.8957903 0.9000875 0.9033475 0.9045269 0.9092696 0.9137649 0.9180963 0.9266478 0.9400172 0.9486727 0.9740282 0.9781541 0.9856169 0.9942093 1.0772688 1.0854330 1.1028512 1.1097078 1.1595926 1.1803939 1.2601636 1.2880648 1.2895409 1.3252141 1.3580470 1.3637578 1.4074689 1.4421086 1.5080660 1.5886294 1.5943898 1.6169321 1.6637663 1.6952482 1.7801564 1.8345534 1.8913609 1.9006625 1.9377629 1.9936290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1696.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 746.008 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.507 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.44444 0.25000 179 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170339 -3.3163030 -3.3161527 -3.3154231 -3.3045858 -3.3043901 -1.6796283 -1.6765654 -0.7696283 -0.7580294 -0.4900461 -0.4864567 -0.4821665 -0.4791705 -0.4107788 -0.3859871 -0.1557538 -0.1320168 0.2744308 0.2769510 0.3499822 0.3542440 0.3550157 0.3559935 0.3660553 0.3775541 0.3853853 0.3866644 0.4246315 0.4477861 0.4682454 0.4894190 0.4961666 0.4996764 0.5363465 0.5481687 0.6942642 0.6969069 0.7124110 0.7218383 0.8429154 0.8551688 0.8677167 0.8696906 0.8841693 0.8906788 0.8961202 0.8999838 0.9034181 0.9044446 0.9084327 0.9144619 0.9183048 0.9265139 0.9370574 0.9482370 0.9725405 0.9818023 0.9866405 0.9925495 1.0708352 1.0892670 1.0959147 1.1138700 1.1546604 1.1715817 1.2541650 1.2878802 1.2953772 1.3230857 1.3595267 1.3641078 1.4210939 1.4579095 1.5179282 1.5883659 1.5989587 1.6132356 1.6723385 1.6969897 1.7673979 1.8161849 1.8843470 1.8993430 1.9428520 1.9849298 1.9948463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1744.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 720.360 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.119 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03704 0.44444 0.33333 180 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170337 -3.3163034 -3.3161526 -3.3154237 -3.3045860 -3.3043899 -1.6796278 -1.6765660 -0.7696398 -0.7580446 -0.4897134 -0.4864691 -0.4820420 -0.4791753 -0.4111296 -0.3862780 -0.1553728 -0.1319503 0.2734615 0.2756272 0.3508047 0.3551815 0.3554683 0.3566115 0.3646429 0.3788951 0.3842037 0.3861498 0.4253422 0.4479469 0.4678104 0.4897276 0.4961889 0.4995812 0.5363112 0.5473493 0.6961198 0.6988784 0.7148661 0.7227476 0.8430955 0.8563463 0.8668258 0.8700064 0.8821739 0.8899622 0.8963924 0.8998864 0.9032930 0.9041127 0.9074479 0.9150527 0.9183401 0.9262813 0.9348369 0.9477982 0.9684239 0.9844854 0.9888542 0.9937257 1.0649781 1.0809438 1.1016963 1.1174874 1.1492328 1.1609049 1.2515661 1.2857790 1.3034989 1.3208222 1.3613769 1.3658564 1.4310753 1.4679989 1.5306163 1.5835330 1.6080178 1.6142646 1.6849953 1.6985700 1.7559633 1.7967807 1.8670892 1.8928861 1.9472977 1.9808994 1.9861225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1782.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1219.562 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.507 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.44444 0.41667 181 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3170334 -3.3163028 -3.3161518 -3.3154236 -3.3045860 -3.3043906 -1.6796274 -1.6765663 -0.7696479 -0.7580543 -0.4894616 -0.4864829 -0.4819506 -0.4791790 -0.4113868 -0.3864910 -0.1550923 -0.1319032 0.2729412 0.2744857 0.3515244 0.3552776 0.3563136 0.3574300 0.3633021 0.3800136 0.3831267 0.3857530 0.4258221 0.4481067 0.4674918 0.4899471 0.4962089 0.4995237 0.5362932 0.5467564 0.6976430 0.7001945 0.7167974 0.7233188 0.8435498 0.8572744 0.8661760 0.8703621 0.8809586 0.8893806 0.8965702 0.9000206 0.9031981 0.9041778 0.9066773 0.9155123 0.9185016 0.9261856 0.9338695 0.9476941 0.9652205 0.9840412 0.9909728 0.9971737 1.0613464 1.0740890 1.1069172 1.1196952 1.1459061 1.1517939 1.2509708 1.2842367 1.3099606 1.3188168 1.3629498 1.3677907 1.4357234 1.4735045 1.5408581 1.5807463 1.6055411 1.6274453 1.6949823 1.7036068 1.7518436 1.7767273 1.8474872 1.8840245 1.9515268 1.9751592 1.9910751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1777.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 971.085 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.516 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.44444 0.50000 182 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3170343 -3.3163026 -3.3161512 -3.3154230 -3.3045874 -3.3043911 -1.6796272 -1.6765665 -0.7696507 -0.7580592 -0.4893676 -0.4864893 -0.4819177 -0.4791806 -0.4114814 -0.3865692 -0.1549893 -0.1318861 0.2728338 0.2739881 0.3518105 0.3553104 0.3565676 0.3579355 0.3626542 0.3805276 0.3826169 0.3855938 0.4259923 0.4481747 0.4673713 0.4900255 0.4962171 0.4995009 0.5362850 0.5465367 0.6982505 0.7006284 0.7175489 0.7234923 0.8437179 0.8576759 0.8659592 0.8704365 0.8806711 0.8892194 0.8965649 0.9001408 0.9030522 0.9042094 0.9062904 0.9157185 0.9183833 0.9262184 0.9336582 0.9476887 0.9641192 0.9834920 0.9919970 0.9987282 1.0601848 1.0714397 1.1088868 1.1204081 1.1461093 1.1469249 1.2509483 1.2836465 1.3126952 1.3177140 1.3635265 1.3686792 1.4368404 1.4752796 1.5445835 1.5801927 1.6043988 1.6329741 1.6970657 1.7090714 1.7590786 1.7597981 1.8384651 1.8799321 1.9536278 1.9731982 1.9944463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1697.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 813.763 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.553 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.48148 0.00000 183 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167471 -3.3164532 -3.3160086 -3.3157136 -3.3045225 -3.3044565 -1.6784836 -1.6774568 -0.7668307 -0.7629857 -0.4884060 -0.4862117 -0.4829198 -0.4811262 -0.4015618 -0.3932636 -0.1475624 -0.1393534 0.2760253 0.2767372 0.3510655 0.3529600 0.3543316 0.3548008 0.3711371 0.3743111 0.3879969 0.3889719 0.4306970 0.4394009 0.4766650 0.4836335 0.4945040 0.4953920 0.5397351 0.5442245 0.6952881 0.6958381 0.7075415 0.7123426 0.8463828 0.8498759 0.8678071 0.8680659 0.8894460 0.8905097 0.8972227 0.8986815 0.9042213 0.9043659 0.9129306 0.9132811 0.9176156 0.9216872 0.9434807 0.9453968 0.9721146 0.9740316 0.9917363 0.9928286 1.0845160 1.0915071 1.0991016 1.1077899 1.1691058 1.1765267 1.2789551 1.2828592 1.3113488 1.3314445 1.3489217 1.3499607 1.4028076 1.4075344 1.5334540 1.5657027 1.6096653 1.6175306 1.6629844 1.6712510 1.8039170 1.8265566 1.8930484 1.8980115 1.9584915 1.9872874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4487.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1583.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.780 379.856 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.349 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 4.6 K= 0.03704 0.48148 0.08333 184 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167471 -3.3164530 -3.3160084 -3.3157137 -3.3045220 -3.3044546 -1.6784834 -1.6774568 -0.7668337 -0.7629892 -0.4883356 -0.4861671 -0.4829109 -0.4811263 -0.4016540 -0.3933501 -0.1474827 -0.1393019 0.2756247 0.2764063 0.3511609 0.3530730 0.3545523 0.3550617 0.3710049 0.3744115 0.3879725 0.3889732 0.4307029 0.4393564 0.4766044 0.4836466 0.4945295 0.4954175 0.5396800 0.5440958 0.6956449 0.6963869 0.7080141 0.7127452 0.8465504 0.8501489 0.8679047 0.8680250 0.8891478 0.8904685 0.8971523 0.8987875 0.9039914 0.9043825 0.9129009 0.9136022 0.9177667 0.9215017 0.9427707 0.9451408 0.9734238 0.9752991 0.9900292 0.9921237 1.0865317 1.0914597 1.0984452 1.1048318 1.1680529 1.1754218 1.2759319 1.2823286 1.3116070 1.3307681 1.3486179 1.3507422 1.4072940 1.4154302 1.5348377 1.5671519 1.6083027 1.6162941 1.6640359 1.6722497 1.7994842 1.8210112 1.8943363 1.8984268 1.9602732 1.9879260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 662.341 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.248 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.48148 0.16667 185 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167468 -3.3164520 -3.3160080 -3.3157121 -3.3045198 -3.3044549 -1.6784833 -1.6774568 -0.7668428 -0.7629988 -0.4881444 -0.4860469 -0.4828844 -0.4811267 -0.4019064 -0.3935866 -0.1472647 -0.1391622 0.2745859 0.2754704 0.3514771 0.3533748 0.3551758 0.3556972 0.3706434 0.3746914 0.3879153 0.3889146 0.4307302 0.4392393 0.4764397 0.4836696 0.4946163 0.4954838 0.5395212 0.5437445 0.6967322 0.6977783 0.7093228 0.7138280 0.8469178 0.8507692 0.8678792 0.8680521 0.8881978 0.8899291 0.8972542 0.8988168 0.9039717 0.9044242 0.9127180 0.9140720 0.9179609 0.9214186 0.9412790 0.9445644 0.9762311 0.9779927 0.9870536 0.9899255 1.0869622 1.0908075 1.0980341 1.1011362 1.1643761 1.1712577 1.2708466 1.2804501 1.3130940 1.3293313 1.3492216 1.3524965 1.4198433 1.4311958 1.5397878 1.5720884 1.6045516 1.6127321 1.6677304 1.6749332 1.7878074 1.8074589 1.8949081 1.8984835 1.9635439 1.9870073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 663.135 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.750 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.48148 0.25000 186 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167477 -3.3164518 -3.3160071 -3.3157116 -3.3045204 -3.3044551 -1.6784832 -1.6774570 -0.7668558 -0.7630130 -0.4878803 -0.4858893 -0.4828449 -0.4811285 -0.4022524 -0.3939116 -0.1469665 -0.1389724 0.2732633 0.2741455 0.3520039 0.3538115 0.3560075 0.3564855 0.3701428 0.3750808 0.3878134 0.3887078 0.4307688 0.4391067 0.4762053 0.4836810 0.4947290 0.4955784 0.5393065 0.5432611 0.6983787 0.6995659 0.7111366 0.7152588 0.8474480 0.8516503 0.8675504 0.8681690 0.8866142 0.8888943 0.8972784 0.8987875 0.9036341 0.9040197 0.9120593 0.9142649 0.9182001 0.9210790 0.9397350 0.9438190 0.9762384 0.9800305 0.9869968 0.9888429 1.0790536 1.0858363 1.1001105 1.1064601 1.1579665 1.1636580 1.2675183 1.2789223 1.3158757 1.3279795 1.3513794 1.3549849 1.4336190 1.4462217 1.5493841 1.5816360 1.5995563 1.6077111 1.6744254 1.6786081 1.7727384 1.7909915 1.8887380 1.8941400 1.9633678 1.9796790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 664.690 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.48148 0.33333 187 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167474 -3.3164514 -3.3160060 -3.3157116 -3.3045201 -3.3044546 -1.6784830 -1.6774572 -0.7668685 -0.7630268 -0.4876109 -0.4857380 -0.4827993 -0.4811304 -0.4025999 -0.3942380 -0.1466671 -0.1387834 0.2720426 0.2727758 0.3526101 0.3542823 0.3568280 0.3572185 0.3696397 0.3754920 0.3876742 0.3883739 0.4308187 0.4390120 0.4759687 0.4836823 0.4948550 0.4956909 0.5391066 0.5427905 0.7002128 0.7012618 0.7130268 0.7166258 0.8481560 0.8527303 0.8672680 0.8683173 0.8849464 0.8876380 0.8977828 0.8990855 0.9035280 0.9038677 0.9113032 0.9144163 0.9187703 0.9210542 0.9387504 0.9433422 0.9730762 0.9786280 0.9902003 0.9920565 1.0715550 1.0771392 1.1062450 1.1115757 1.1507102 1.1546823 1.2665704 1.2783242 1.3191144 1.3268734 1.3546529 1.3576619 1.4433806 1.4563223 1.5626722 1.5914683 1.5986884 1.6029367 1.6820143 1.6834944 1.7594301 1.7754340 1.8731800 1.8820534 1.9611876 1.9718443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1594.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1201.662 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.48148 0.41667 188 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3167461 -3.3164512 -3.3160057 -3.3157108 -3.3045208 -3.3044547 -1.6784828 -1.6774572 -0.7668780 -0.7630360 -0.4874105 -0.4856320 -0.4827618 -0.4811321 -0.4028548 -0.3944771 -0.1464473 -0.1386458 0.2712351 0.2717189 0.3530881 0.3546444 0.3574629 0.3577026 0.3692720 0.3758118 0.3875334 0.3880582 0.4308579 0.4389697 0.4757979 0.4836699 0.4949543 0.4957783 0.5389618 0.5424485 0.7017256 0.7023631 0.7144582 0.7175593 0.8490028 0.8537194 0.8669624 0.8684334 0.8839118 0.8868294 0.8977282 0.8990846 0.9035761 0.9039154 0.9108629 0.9139994 0.9190916 0.9215596 0.9383096 0.9431922 0.9703390 0.9765844 0.9934564 0.9956304 1.0666221 1.0710236 1.1106490 1.1149833 1.1454082 1.1474332 1.2667903 1.2781641 1.3217893 1.3258658 1.3578633 1.3596014 1.4481059 1.4613991 1.5743123 1.5904062 1.5984942 1.6115474 1.6838480 1.6916887 1.7531567 1.7633270 1.8548422 1.8671361 1.9611481 1.9683901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1594.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 973.177 Mflops Seclr4(Backtransform (CPU)) : 0.100 220.191 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.48148 0.50000 189 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3167455 -3.3164502 -3.3160055 -3.3157116 -3.3045214 -3.3044553 -1.6784827 -1.6774573 -0.7668809 -0.7630397 -0.4873364 -0.4855950 -0.4827469 -0.4811328 -0.4029479 -0.3945646 -0.1463669 -0.1385957 0.2709830 0.2712960 0.3532695 0.3547811 0.3577484 0.3578255 0.3691355 0.3759302 0.3874708 0.3879287 0.4308723 0.4389589 0.4757334 0.4836697 0.4949903 0.4958074 0.5389032 0.5423188 0.7024492 0.7026136 0.7150051 0.7178785 0.8492717 0.8540385 0.8668479 0.8684318 0.8833973 0.8864612 0.8976850 0.8990758 0.9035416 0.9039699 0.9103579 0.9139929 0.9191871 0.9213281 0.9382534 0.9431400 0.9692393 0.9756957 0.9946951 0.9970739 1.0649014 1.0687260 1.1121896 1.1160932 1.1437925 1.1443181 1.2669968 1.2781136 1.3230393 1.3251997 1.3594439 1.3600648 1.4493480 1.4628657 1.5782380 1.5907947 1.5968212 1.6173852 1.6841226 1.6949611 1.7551020 1.7558785 1.8464014 1.8602619 1.9615965 1.9675473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1603.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 953.234 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.07407 0.00000 190 MATRIX SIZE 1019 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3187784 -3.3184416 -3.3139383 -3.3136061 -3.3050408 -3.3039565 -1.6904710 -1.6739250 -0.7686819 -0.6731201 -0.5073021 -0.4884432 -0.4756483 -0.4740272 -0.4701685 -0.3723900 -0.2177704 -0.1124799 0.2751224 0.3042549 0.3184193 0.3296252 0.3314452 0.3454054 0.3461514 0.3648278 0.3969384 0.4026326 0.4048463 0.4452843 0.4549886 0.5170200 0.5457959 0.5676711 0.5735419 0.5819079 0.6171920 0.7383629 0.7616764 0.7811351 0.8016466 0.8463152 0.8731533 0.8828623 0.8863102 0.8904690 0.8939101 0.8983222 0.8997854 0.9070298 0.9108102 0.9175789 0.9177393 0.9234180 0.9239480 0.9273536 0.9681778 0.9795635 1.0074003 1.0379456 1.0409060 1.0790998 1.0916691 1.1072973 1.1376285 1.1420844 1.1526845 1.2536555 1.2848343 1.3014865 1.3068275 1.4045660 1.4084619 1.4588715 1.4859414 1.5059277 1.5205279 1.5693748 1.6767826 1.6899464 1.7489358 1.7595906 1.7735120 1.8966765 1.9134457 1.9514328 1.9840405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3965.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1574.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1115.207 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.927 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.07407 0.08333 191 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187788 -3.3184418 -3.3139386 -3.3136048 -3.3050412 -3.3039581 -1.6904704 -1.6739259 -0.7686724 -0.6731212 -0.5073555 -0.4884430 -0.4759545 -0.4738704 -0.4701682 -0.3719548 -0.2181638 -0.1123076 0.2737933 0.3050169 0.3183296 0.3286342 0.3302322 0.3464260 0.3477477 0.3661167 0.3962265 0.4017086 0.4051312 0.4455639 0.4551653 0.5172856 0.5457908 0.5676675 0.5736266 0.5827363 0.6172130 0.7360154 0.7598816 0.7817456 0.8031613 0.8454958 0.8733330 0.8829098 0.8862932 0.8911520 0.8943382 0.8983415 0.8998594 0.9067438 0.9104772 0.9162243 0.9184548 0.9234803 0.9237493 0.9291343 0.9668887 0.9798070 1.0077739 1.0363731 1.0400369 1.0829636 1.0916175 1.1045798 1.1394771 1.1434936 1.1521908 1.2477126 1.2859074 1.2990818 1.3041636 1.4058457 1.4127630 1.4610399 1.4801989 1.5056266 1.5201365 1.5851056 1.6770384 1.6902783 1.7481852 1.7569559 1.7717647 1.8968741 1.9122936 1.9478930 1.9767180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1763.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1022.309 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.07407 0.16667 192 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187780 -3.3184413 -3.3139385 -3.3136035 -3.3050375 -3.3039600 -1.6904682 -1.6739281 -0.7686445 -0.6731176 -0.5075020 -0.4884422 -0.4766242 -0.4735992 -0.4701682 -0.3707642 -0.2192402 -0.1118398 0.2705030 0.3068249 0.3180854 0.3265033 0.3276123 0.3486545 0.3516777 0.3695243 0.3941645 0.3995950 0.4054902 0.4463008 0.4556231 0.5180319 0.5457727 0.5676727 0.5738787 0.5850958 0.6172741 0.7301525 0.7555191 0.7826928 0.8069447 0.8435298 0.8738063 0.8829844 0.8872759 0.8931343 0.8953275 0.8991725 0.9000331 0.9068960 0.9105657 0.9147993 0.9186698 0.9232010 0.9239698 0.9330774 0.9634776 0.9811149 1.0096955 1.0274643 1.0453655 1.0899876 1.0910723 1.0976013 1.1429779 1.1502377 1.1509274 1.2348113 1.2850958 1.2928276 1.2962706 1.4102742 1.4213797 1.4668353 1.4717698 1.5069024 1.5230791 1.6195315 1.6782227 1.6911480 1.7455662 1.7501221 1.7650652 1.8975454 1.9102453 1.9419758 1.9557905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3988.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1607.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 652.661 Mflops Seclr4(Backtransform (CPU)) : 0.050 457.022 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.07407 0.25000 193 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187780 -3.3184421 -3.3139393 -3.3136036 -3.3050376 -3.3039617 -1.6904652 -1.6739314 -0.7686061 -0.6731183 -0.5077063 -0.4884424 -0.4773773 -0.4733767 -0.4701687 -0.3691349 -0.2207188 -0.1112100 0.2665445 0.3088736 0.3177553 0.3243059 0.3248421 0.3511385 0.3567582 0.3739109 0.3909140 0.3969011 0.4057211 0.4472194 0.4562276 0.5190691 0.5457329 0.5676649 0.5742296 0.5885141 0.6173498 0.7228644 0.7502980 0.7827756 0.8114441 0.8405580 0.8741357 0.8824296 0.8896607 0.8950963 0.8964795 0.9001616 0.9007221 0.9072947 0.9105339 0.9131821 0.9184195 0.9221241 0.9242871 0.9372845 0.9588295 0.9828233 1.0140025 1.0174793 1.0521065 1.0860399 1.0920846 1.0954184 1.1461972 1.1492332 1.1638319 1.2201955 1.2804053 1.2832069 1.2850009 1.4145361 1.4272038 1.4727420 1.4744068 1.5077583 1.5347810 1.6593074 1.6807016 1.6926451 1.7401308 1.7412246 1.7512775 1.8983654 1.9055193 1.9324330 1.9394731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6017.815 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1719.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1024.309 Mflops Seclr4(Backtransform (CPU)) : 0.110 213.343 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.07407 0.33333 194 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187784 -3.3184413 -3.3139393 -3.3136038 -3.3050366 -3.3039622 -1.6904622 -1.6739347 -0.7685668 -0.6731185 -0.5079145 -0.4884432 -0.4780384 -0.4732277 -0.4701695 -0.3674990 -0.2222074 -0.1105894 0.2630135 0.3106787 0.3174292 0.3225024 0.3225497 0.3534248 0.3623175 0.3780970 0.3867734 0.3941467 0.4058631 0.4480573 0.4568098 0.5201291 0.5456931 0.5676652 0.5745986 0.5922271 0.6174382 0.7160489 0.7456585 0.7819053 0.8157894 0.8372994 0.8743852 0.8821752 0.8931884 0.8965916 0.8977925 0.9005907 0.9020771 0.9078856 0.9112488 0.9115099 0.9178281 0.9207595 0.9246497 0.9406865 0.9540243 0.9854834 1.0084444 1.0207107 1.0585703 1.0767324 1.0899506 1.0985176 1.1476493 1.1493242 1.1821053 1.2068055 1.2665858 1.2744420 1.2770638 1.4144028 1.4311682 1.4796053 1.4816828 1.5081580 1.5585758 1.6792796 1.6847105 1.7083458 1.7321058 1.7334874 1.7350106 1.8834888 1.8997422 1.9278875 1.9424871 1.9936493 1.9967104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4579.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1744.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 814.152 Mflops Seclr4(Backtransform (CPU)) : 0.110 215.425 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.07407 0.07407 0.41667 195 MATRIX SIZE 1032 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187790 -3.3184414 -3.3139403 -3.3136047 -3.3050373 -3.3039629 -1.6904601 -1.6739372 -0.7685389 -0.6731193 -0.5080701 -0.4884432 -0.4784854 -0.4731446 -0.4701700 -0.3662975 -0.2233045 -0.1101409 0.2606245 0.3119723 0.3171889 0.3208799 0.3214422 0.3550919 0.3676914 0.3811641 0.3822670 0.3919267 0.4059412 0.4486219 0.4572272 0.5209169 0.5456549 0.5676601 0.5748760 0.5951605 0.6174939 0.7111831 0.7425128 0.7808149 0.8192278 0.8343119 0.8743850 0.8819328 0.8957504 0.8975683 0.8993127 0.9016430 0.9028513 0.9078392 0.9101269 0.9126216 0.9173574 0.9190084 0.9247241 0.9431048 0.9498803 0.9887592 1.0008578 1.0279939 1.0632737 1.0689704 1.0877350 1.1000292 1.1465606 1.1516950 1.1972506 1.2027927 1.2470787 1.2698219 1.2714235 1.4120804 1.4349777 1.4837573 1.4868605 1.5090969 1.5920474 1.6625671 1.6898189 1.7154127 1.7227474 1.7234952 1.7602508 1.8508699 1.9011850 1.9335972 1.9500003 1.9808245 1.9941684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1671.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 693.062 Mflops Seclr4(Backtransform (CPU)) : 0.100 235.134 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.07407 0.50000 196 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3187784 -3.3184424 -3.3139408 -3.3136030 -3.3050369 -3.3039625 -1.6904593 -1.6739381 -0.7685285 -0.6731207 -0.5081278 -0.4884441 -0.4786426 -0.4731187 -0.4701693 -0.3658559 -0.2237076 -0.1099780 0.2597854 0.3124637 0.3171022 0.3202753 0.3210658 0.3557216 0.3707500 0.3794967 0.3823436 0.3910098 0.4059710 0.4488202 0.4573846 0.5212052 0.5456398 0.5676700 0.5749786 0.5962936 0.6175215 0.7094145 0.7414112 0.7803360 0.8207357 0.8329602 0.8744170 0.8821615 0.8966518 0.8980375 0.8998430 0.9030664 0.9031500 0.9069561 0.9097354 0.9138206 0.9173306 0.9176199 0.9249681 0.9444925 0.9476887 0.9917095 0.9965074 1.0315743 1.0650829 1.0655344 1.0866822 1.1004975 1.1461967 1.1526208 1.1937620 1.2204712 1.2298520 1.2681474 1.2693464 1.4110298 1.4365291 1.4848658 1.4887474 1.5096998 1.6270882 1.6317361 1.6927988 1.7143194 1.7191570 1.7192095 1.7880670 1.8257618 1.9018227 1.9367680 1.9567900 1.9721093 1.9969247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 644.195 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.844 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.11111 0.00000 197 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187798 -3.3182803 -3.3141040 -3.3136094 -3.3050211 -3.3039750 -1.6899021 -1.6739041 -0.7692233 -0.6800630 -0.5084426 -0.4819512 -0.4773654 -0.4739179 -0.4709606 -0.3688579 -0.2159854 -0.1124241 0.2787529 0.3021816 0.3207801 0.3285937 0.3325556 0.3454494 0.3481771 0.3684898 0.3919364 0.4008106 0.4072506 0.4417716 0.4563587 0.5168604 0.5431601 0.5615331 0.5671298 0.5822906 0.6215050 0.7378321 0.7476163 0.7747909 0.8088517 0.8541736 0.8702990 0.8841411 0.8870544 0.8906337 0.8919604 0.8974608 0.8995351 0.9079647 0.9107951 0.9172540 0.9208645 0.9223943 0.9266110 0.9318390 0.9751657 0.9838620 1.0116327 1.0323953 1.0455778 1.0739960 1.0803254 1.1009309 1.1395371 1.1502186 1.1630413 1.2627576 1.2807375 1.3028728 1.3046128 1.3897362 1.4148197 1.4559991 1.4870327 1.5069970 1.5255304 1.5719718 1.6770369 1.7079093 1.7359593 1.7755821 1.7982548 1.8924415 1.9024107 1.9532224 1.9983816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 652.048 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.287 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.11111 0.08333 198 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187799 -3.3182802 -3.3141052 -3.3136094 -3.3050201 -3.3039758 -1.6899015 -1.6739050 -0.7692149 -0.6800633 -0.5085085 -0.4819882 -0.4773266 -0.4740174 -0.4709585 -0.3684980 -0.2163140 -0.1122882 0.2774691 0.3031233 0.3206676 0.3279264 0.3314245 0.3463398 0.3491257 0.3697906 0.3913113 0.4000870 0.4074551 0.4420289 0.4564815 0.5170775 0.5431471 0.5615335 0.5672329 0.5830265 0.6215360 0.7352648 0.7469689 0.7754410 0.8101430 0.8532548 0.8704401 0.8842829 0.8869150 0.8913179 0.8927551 0.8977176 0.8996488 0.9077657 0.9107111 0.9170368 0.9198658 0.9227067 0.9266049 0.9333168 0.9733721 0.9841802 1.0108405 1.0355419 1.0423186 1.0740620 1.0825083 1.0988704 1.1411963 1.1519768 1.1618884 1.2551552 1.2841543 1.3011517 1.3024174 1.3912190 1.4168655 1.4567483 1.4804191 1.5088552 1.5299596 1.5842848 1.6774911 1.7081507 1.7353177 1.7732801 1.7963019 1.8929226 1.9009614 1.9492475 1.9917655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1779.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1023.945 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.175 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.11111 0.16667 199 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187796 -3.3182808 -3.3141055 -3.3136082 -3.3050182 -3.3039785 -1.6898996 -1.6739072 -0.7691914 -0.6800621 -0.5086888 -0.4820882 -0.4772115 -0.4742930 -0.4709530 -0.3675127 -0.2172136 -0.1119190 0.2743470 0.3053687 0.3203619 0.3263547 0.3289256 0.3477790 0.3521489 0.3731659 0.3894759 0.3982709 0.4078705 0.4427033 0.4568157 0.5176711 0.5431247 0.5615353 0.5675271 0.5850787 0.6216191 0.7296509 0.7443863 0.7766659 0.8135867 0.8510737 0.8709913 0.8842298 0.8869335 0.8931641 0.8938809 0.8986223 0.8997272 0.9076850 0.9107022 0.9164075 0.9184013 0.9225777 0.9268749 0.9367202 0.9687267 0.9853413 1.0104844 1.0336263 1.0444837 1.0743815 1.0837842 1.0958247 1.1441453 1.1579354 1.1595667 1.2417724 1.2847552 1.2952091 1.2977869 1.3949995 1.4209440 1.4578150 1.4760798 1.5115471 1.5383286 1.6155214 1.6789480 1.7085221 1.7332438 1.7671122 1.7885604 1.8942755 1.8978183 1.9420235 1.9703556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5143.074 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1742.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 966.484 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.143 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.11111 0.25000 200 MATRIX SIZE 1026 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187799 -3.3182801 -3.3141059 -3.3136086 -3.3050184 -3.3039793 -1.6898967 -1.6739104 -0.7691577 -0.6800629 -0.5089369 -0.4822254 -0.4770226 -0.4746909 -0.4709479 -0.3661625 -0.2184487 -0.1114208 0.2706653 0.3080125 0.3199590 0.3245250 0.3262469 0.3489747 0.3566513 0.3774347 0.3865529 0.3959603 0.4082515 0.4435486 0.4572585 0.5185008 0.5430863 0.5615340 0.5679441 0.5879953 0.6217406 0.7235716 0.7403270 0.7772083 0.8181538 0.8478540 0.8718066 0.8838202 0.8884592 0.8947603 0.8954963 0.8996035 0.9004006 0.9079235 0.9108909 0.9145622 0.9176602 0.9219120 0.9267736 0.9405148 0.9628407 0.9871115 1.0117491 1.0255909 1.0533236 1.0747410 1.0777697 1.0974563 1.1458458 1.1540537 1.1719066 1.2283046 1.2792596 1.2846084 1.2930088 1.3988708 1.4225197 1.4622433 1.4802021 1.5137911 1.5528051 1.6554713 1.6819873 1.7081555 1.7294772 1.7582835 1.7721892 1.8932674 1.8964636 1.9369242 1.9445697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1704.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 987.349 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.687 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.1, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.11111 0.33333 201 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187796 -3.3182799 -3.3141061 -3.3136088 -3.3050172 -3.3039799 -1.6898938 -1.6739135 -0.7691234 -0.6800612 -0.5091878 -0.4823616 -0.4767649 -0.4751458 -0.4709433 -0.3648071 -0.2196916 -0.1109283 0.2674137 0.3105181 0.3195679 0.3226668 0.3241480 0.3499316 0.3618370 0.3813624 0.3828364 0.3936666 0.4085331 0.4443191 0.4576913 0.5193514 0.5430416 0.5615351 0.5683913 0.5910670 0.6218632 0.7185288 0.7361823 0.7767001 0.8230280 0.8440842 0.8726073 0.8834882 0.8912632 0.8963173 0.8969871 0.8999871 0.9019654 0.9082742 0.9117787 0.9126674 0.9174024 0.9208623 0.9268303 0.9437811 0.9571964 0.9897545 1.0117713 1.0213512 1.0614283 1.0694776 1.0752099 1.1001535 1.1446989 1.1511063 1.1887931 1.2169645 1.2674202 1.2748753 1.2880991 1.4003918 1.4230720 1.4703151 1.4850708 1.5162494 1.5771182 1.6861392 1.6928899 1.7077689 1.7257403 1.7483705 1.7509105 1.8771447 1.8989184 1.9275833 1.9409235 1.9925851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1677.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1337.996 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.715 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.11111 0.41667 202 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187790 -3.3182798 -3.3141066 -3.3136091 -3.3050175 -3.3039800 -1.6898917 -1.6739159 -0.7690988 -0.6800610 -0.5093728 -0.4824604 -0.4764453 -0.4756033 -0.4709406 -0.3638106 -0.2206070 -0.1105719 0.2652216 0.3125048 0.3192913 0.3209482 0.3229811 0.3505793 0.3672500 0.3780589 0.3846309 0.3917966 0.4087019 0.4448370 0.4580046 0.5199817 0.5430076 0.5615376 0.5687269 0.5934143 0.6219560 0.7152783 0.7331374 0.7757729 0.8274209 0.8403179 0.8730955 0.8833531 0.8942795 0.8977464 0.8980321 0.9004192 0.9025563 0.9074115 0.9113154 0.9137923 0.9171627 0.9194120 0.9266652 0.9462059 0.9526477 0.9927221 1.0072107 1.0237445 1.0628701 1.0673980 1.0751654 1.1019276 1.1410184 1.1510738 1.2044604 1.2125656 1.2500104 1.2694686 1.2845321 1.3998649 1.4246361 1.4775539 1.4862355 1.5189581 1.6104592 1.6823496 1.6938810 1.7074017 1.7335836 1.7369611 1.7591040 1.8439773 1.9014781 1.9280600 1.9474567 1.9788476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1597.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1114.230 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.357 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.11111 0.50000 203 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187801 -3.3182802 -3.3141067 -3.3136096 -3.3050179 -3.3039807 -1.6898910 -1.6739168 -0.7690899 -0.6800613 -0.5094410 -0.4824970 -0.4761465 -0.4759515 -0.4709400 -0.3634451 -0.2209432 -0.1104423 0.2644510 0.3133548 0.3191942 0.3201591 0.3226141 0.3508039 0.3716775 0.3739291 0.3858839 0.3909435 0.4087547 0.4450171 0.4581187 0.5202136 0.5429936 0.5615364 0.5688532 0.5942944 0.6219843 0.7141584 0.7320175 0.7753296 0.8296897 0.8382588 0.8731887 0.8831658 0.8953840 0.8981486 0.8988341 0.9008270 0.9026851 0.9060265 0.9109198 0.9152303 0.9168699 0.9182217 0.9263761 0.9477408 0.9502121 0.9946143 1.0043470 1.0255494 1.0604481 1.0693831 1.0750431 1.1025266 1.1392850 1.1512801 1.2045113 1.2260544 1.2341619 1.2675454 1.2832413 1.3993593 1.4254781 1.4814963 1.4848244 1.5201936 1.6461507 1.6504488 1.6996686 1.7017059 1.7325629 1.7329806 1.7926609 1.8108559 1.9026021 1.9296156 1.9540530 1.9694119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1565.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1182.591 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.125 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.14815 0.00000 204 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187470 -3.3180914 -3.3143014 -3.3136501 -3.3049950 -3.3039995 -1.6891311 -1.6738931 -0.7699364 -0.6887479 -0.5084595 -0.4814704 -0.4777518 -0.4715684 -0.4692596 -0.3652129 -0.2132909 -0.1124112 0.2834634 0.3000153 0.3241101 0.3273893 0.3343451 0.3454428 0.3500102 0.3725521 0.3858654 0.3986063 0.4103195 0.4378050 0.4579257 0.5162289 0.5395027 0.5547797 0.5597028 0.5825193 0.6272209 0.7314895 0.7359845 0.7696483 0.8163654 0.8599296 0.8679643 0.8857572 0.8873279 0.8901433 0.8906770 0.8961172 0.8995021 0.9083721 0.9109730 0.9162845 0.9202856 0.9231988 0.9320139 0.9379699 0.9819473 0.9897185 1.0139810 1.0263698 1.0498373 1.0632143 1.0766583 1.1004184 1.1396413 1.1597688 1.1746267 1.2718143 1.2770777 1.3004016 1.3036242 1.3764258 1.4215375 1.4456356 1.4913616 1.5080262 1.5349567 1.5778506 1.6814192 1.7151154 1.7305335 1.8013267 1.8245997 1.8890283 1.8936637 1.9558053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1773.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1020.942 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.750 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.14815 0.08333 205 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187465 -3.3180915 -3.3143012 -3.3136498 -3.3049935 -3.3040006 -1.6891305 -1.6738939 -0.7699294 -0.6887473 -0.5085313 -0.4814173 -0.4778239 -0.4715659 -0.4692901 -0.3649374 -0.2135391 -0.1123191 0.2822520 0.3010950 0.3238986 0.3271415 0.3332891 0.3461794 0.3502139 0.3739585 0.3853317 0.3979981 0.4105573 0.4380100 0.4580209 0.5163821 0.5394921 0.5548000 0.5597989 0.5831045 0.6272786 0.7285257 0.7369579 0.7700637 0.8174626 0.8591325 0.8679801 0.8856334 0.8872467 0.8905893 0.8918686 0.8963120 0.8995487 0.9082516 0.9108337 0.9161902 0.9199007 0.9229776 0.9317805 0.9392560 0.9795644 0.9902151 1.0115934 1.0309709 1.0491980 1.0612673 1.0778993 1.0990192 1.1414461 1.1613114 1.1730695 1.2601907 1.2842309 1.2984604 1.3041391 1.3774965 1.4211693 1.4458122 1.4837552 1.5153375 1.5413710 1.5856380 1.6816100 1.7151763 1.7311689 1.7987459 1.8227635 1.8887638 1.8922218 1.9519193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 647.995 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.14815 0.16667 206 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187466 -3.3180910 -3.3143014 -3.3136499 -3.3049920 -3.3040026 -1.6891288 -1.6738960 -0.7699104 -0.6887486 -0.5087276 -0.4812593 -0.4780328 -0.4715590 -0.4693729 -0.3641830 -0.2142187 -0.1120692 0.2794161 0.3036441 0.3233713 0.3264110 0.3309096 0.3468758 0.3519775 0.3774480 0.3837782 0.3964388 0.4111059 0.4385523 0.4582769 0.5168098 0.5394601 0.5548386 0.5600674 0.5847049 0.6274422 0.7238119 0.7363872 0.7709618 0.8204016 0.8568124 0.8683243 0.8854724 0.8868664 0.8918467 0.8937728 0.8974115 0.8997365 0.9079901 0.9109043 0.9159586 0.9187086 0.9223123 0.9314279 0.9421578 0.9739105 0.9910100 1.0094634 1.0363891 1.0493688 1.0589997 1.0771735 1.0977561 1.1443652 1.1648121 1.1709605 1.2459623 1.2844658 1.2931432 1.3058973 1.3800630 1.4198769 1.4473560 1.4798924 1.5213819 1.5548871 1.6104713 1.6823978 1.7147713 1.7329155 1.7915229 1.8146390 1.8850006 1.8926304 1.9443083 1.9879205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1716.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 985.493 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.731 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.14815 0.25000 207 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187469 -3.3180912 -3.3143014 -3.3136488 -3.3049917 -3.3040035 -1.6891260 -1.6738990 -0.7698827 -0.6887496 -0.5089952 -0.4810039 -0.4783593 -0.4715487 -0.4694814 -0.3631494 -0.2151513 -0.1117306 0.2761766 0.3067427 0.3227583 0.3251834 0.3283103 0.3468146 0.3555406 0.3811084 0.3818704 0.3944724 0.4117121 0.4392254 0.4586292 0.5174089 0.5394233 0.5548899 0.5604553 0.5869015 0.6276676 0.7199495 0.7335486 0.7714996 0.8246713 0.8534923 0.8690627 0.8851264 0.8876523 0.8933914 0.8955550 0.8991669 0.9000313 0.9080392 0.9115085 0.9152259 0.9173147 0.9216697 0.9308237 0.9453860 0.9673234 0.9919936 1.0095640 1.0336504 1.0560544 1.0586857 1.0718322 1.0998793 1.1448036 1.1599737 1.1806913 1.2331191 1.2781062 1.2853217 1.3058179 1.3827560 1.4180533 1.4525929 1.4825913 1.5259833 1.5719843 1.6471595 1.6847897 1.7133763 1.7347527 1.7808880 1.7962082 1.8797668 1.8953416 1.9373559 1.9599461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1689.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1144.443 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.337 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.14815 0.33333 208 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187465 -3.3180909 -3.3143021 -3.3136491 -3.3049909 -3.3040044 -1.6891233 -1.6739020 -0.7698544 -0.6887495 -0.5092626 -0.4806648 -0.4787707 -0.4715386 -0.4695848 -0.3621122 -0.2160893 -0.1113950 0.2733526 0.3099307 0.3222073 0.3232896 0.3263677 0.3466511 0.3598591 0.3780745 0.3855078 0.3926084 0.4122030 0.4398369 0.4589691 0.5180217 0.5393763 0.5549335 0.5608736 0.5891052 0.6278983 0.7180008 0.7294343 0.7711851 0.8296141 0.8494832 0.8700785 0.8846540 0.8894028 0.8947572 0.8968420 0.8996917 0.9013175 0.9075285 0.9125414 0.9138602 0.9167822 0.9209292 0.9299393 0.9479351 0.9616347 0.9934196 1.0109180 1.0283456 1.0592008 1.0644079 1.0655304 1.1038421 1.1409622 1.1542563 1.1956653 1.2232911 1.2678571 1.2769733 1.3036390 1.3844241 1.4170744 1.4600735 1.4857048 1.5308406 1.5963383 1.6800612 1.6957187 1.7115569 1.7321835 1.7689373 1.7726761 1.8666187 1.8990419 1.9289616 1.9456239 1.9908322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 638.244 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.897 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.07407 0.14815 0.41667 209 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187460 -3.3180907 -3.3143024 -3.3136500 -3.3049909 -3.3040045 -1.6891213 -1.6739042 -0.7698343 -0.6887494 -0.5094587 -0.4802691 -0.4792192 -0.4715309 -0.4696575 -0.3613503 -0.2167794 -0.1111513 0.2714563 0.3128838 0.3207085 0.3220584 0.3253553 0.3465365 0.3643223 0.3743685 0.3882289 0.3911833 0.4125157 0.4402436 0.4592156 0.5184796 0.5393370 0.5549577 0.5612020 0.5907070 0.6280672 0.7182914 0.7251019 0.7704147 0.8345685 0.8451231 0.8709290 0.8843916 0.8918333 0.8961833 0.8978210 0.8993505 0.9018911 0.9059308 0.9127455 0.9148727 0.9166829 0.9200271 0.9288092 0.9494715 0.9578397 0.9947540 1.0122811 1.0244410 1.0589735 1.0621669 1.0703893 1.1081806 1.1339312 1.1515721 1.2079153 1.2216715 1.2536723 1.2711415 1.3017136 1.3848924 1.4171835 1.4667220 1.4861254 1.5352664 1.6287994 1.6860183 1.7042443 1.7116186 1.7328235 1.7585127 1.7683358 1.8369087 1.9026288 1.9240361 1.9472430 1.9764180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1579.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 644.890 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.715 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.07407 0.14815 0.50000 210 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187457 -3.3180906 -3.3143024 -3.3136503 -3.3049913 -3.3040048 -1.6891205 -1.6739051 -0.7698269 -0.6887497 -0.5095304 -0.4799748 -0.4795330 -0.4715282 -0.4696842 -0.3610707 -0.2170328 -0.1110625 0.2707908 0.3145239 0.3192403 0.3219263 0.3250394 0.3464983 0.3673354 0.3716202 0.3894774 0.3903879 0.4126215 0.4403849 0.4593035 0.5186484 0.5393199 0.5549672 0.5613244 0.5912896 0.6281290 0.7197392 0.7222629 0.7700238 0.8380979 0.8417552 0.8712807 0.8842458 0.8930294 0.8976934 0.8977904 0.8986718 0.9019645 0.9047962 0.9124206 0.9161560 0.9165166 0.9192472 0.9282283 0.9499264 0.9565019 0.9953571 1.0126341 1.0231180 1.0578994 1.0620315 1.0725677 1.1105945 1.1299261 1.1508490 1.2090064 1.2325753 1.2402966 1.2691138 1.3010383 1.3848778 1.4173935 1.4696193 1.4855051 1.5370500 1.6604842 1.6735542 1.6883850 1.7115996 1.7429020 1.7530178 1.7956567 1.8010445 1.9042252 1.9234426 1.9517531 1.9672537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1565.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 650.968 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.750 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.18519 0.00000 211 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186803 -3.3178779 -3.3145249 -3.3137253 -3.3049591 -3.3040308 -1.6881822 -1.6739085 -0.7707651 -0.6984940 -0.5075651 -0.4855389 -0.4760868 -0.4722250 -0.4619131 -0.3622083 -0.2095347 -0.1125254 0.2886102 0.2979348 0.3264094 0.3282067 0.3366965 0.3457486 0.3511148 0.3748975 0.3809450 0.3966712 0.4136476 0.4338618 0.4597698 0.5148170 0.5348910 0.5480478 0.5524928 0.5822646 0.6337214 0.7162674 0.7328286 0.7640157 0.8228945 0.8641138 0.8671705 0.8862925 0.8873065 0.8887921 0.8908235 0.8942947 0.8996734 0.9082984 0.9113697 0.9150563 0.9190205 0.9246309 0.9385640 0.9441030 0.9867240 0.9961988 1.0121942 1.0207631 1.0489092 1.0548325 1.0808598 1.1054017 1.1414841 1.1668633 1.1894914 1.2747661 1.2780004 1.2936417 1.3046008 1.3659716 1.4267683 1.4342346 1.4953227 1.5089569 1.5490308 1.5875687 1.6901338 1.6912465 1.7549141 1.8321018 1.8493028 1.8877524 1.8893946 1.9603266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5947.773 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1699.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 1005.257 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.549 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.18519 0.08333 212 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186800 -3.3178775 -3.3145243 -3.3137257 -3.3049604 -3.3040317 -1.6881818 -1.6739093 -0.7707609 -0.6984945 -0.5076375 -0.4854426 -0.4762001 -0.4722206 -0.4619093 -0.3620162 -0.2096962 -0.1124790 0.2875164 0.2990607 0.3260989 0.3283623 0.3357285 0.3463276 0.3505046 0.3762825 0.3807199 0.3961616 0.4139789 0.4339638 0.4598592 0.5149135 0.5348821 0.5480746 0.5525587 0.5826349 0.6338240 0.7150500 0.7332422 0.7642069 0.8237016 0.8631810 0.8672632 0.8859418 0.8868898 0.8893693 0.8920318 0.8945154 0.8999479 0.9079829 0.9111771 0.9150229 0.9188169 0.9241001 0.9379663 0.9453903 0.9837932 0.9971142 1.0082919 1.0266522 1.0477142 1.0550675 1.0810426 1.1031958 1.1433070 1.1679093 1.1878696 1.2611950 1.2857489 1.2930689 1.3076263 1.3661799 1.4236799 1.4355333 1.4874713 1.5216281 1.5544683 1.5917111 1.6849335 1.6978930 1.7552541 1.8289773 1.8482838 1.8839346 1.8899565 1.9570170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1719.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 879.473 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.935 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.18519 0.16667 213 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186795 -3.3178767 -3.3145238 -3.3137249 -3.3049582 -3.3040325 -1.6881799 -1.6739112 -0.7707455 -0.6984953 -0.5078339 -0.4851694 -0.4765176 -0.4722106 -0.4618979 -0.3614899 -0.2101380 -0.1123523 0.2851585 0.3016267 0.3255414 0.3283491 0.3334687 0.3460963 0.3510366 0.3777225 0.3817058 0.3949207 0.4147982 0.4342188 0.4601134 0.5151991 0.5348567 0.5481632 0.5527495 0.5836418 0.6341078 0.7127095 0.7333739 0.7647220 0.8260394 0.8609164 0.8674100 0.8858938 0.8865706 0.8907014 0.8940491 0.8960619 0.9001427 0.9077443 0.9114474 0.9150629 0.9181920 0.9231494 0.9368523 0.9481886 0.9777075 0.9967992 1.0069019 1.0332441 1.0466336 1.0557720 1.0805312 1.0998432 1.1458147 1.1698751 1.1855150 1.2461773 1.2845674 1.2907271 1.3153415 1.3666387 1.4185614 1.4386216 1.4837789 1.5333381 1.5708591 1.6074322 1.6813508 1.7056811 1.7563815 1.8199572 1.8412721 1.8757393 1.8921360 1.9494336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1758.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 868.295 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.910 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.18519 0.25000 214 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186796 -3.3178770 -3.3145238 -3.3137251 -3.3049578 -3.3040340 -1.6881775 -1.6739140 -0.7707250 -0.6984990 -0.5081001 -0.4847710 -0.4769772 -0.4721995 -0.4618831 -0.3607704 -0.2107445 -0.1121803 0.2825877 0.3048186 0.3250298 0.3274583 0.3308975 0.3448105 0.3536064 0.3763106 0.3850017 0.3936891 0.4157780 0.4345085 0.4604510 0.5155929 0.5348120 0.5482675 0.5530399 0.5849350 0.6344984 0.7110907 0.7320876 0.7651410 0.8295453 0.8574662 0.8677722 0.8858180 0.8864072 0.8920528 0.8951068 0.8985499 0.9001234 0.9071505 0.9119426 0.9151271 0.9174186 0.9216715 0.9353058 0.9509911 0.9711721 0.9946391 1.0093413 1.0332004 1.0482246 1.0590990 1.0770928 1.1000908 1.1450879 1.1657725 1.1912100 1.2333453 1.2782051 1.2864477 1.3203145 1.3672133 1.4155140 1.4436545 1.4850921 1.5404405 1.5904841 1.6374974 1.6804742 1.7130064 1.7573850 1.8060211 1.8218878 1.8691738 1.8959045 1.9400249 1.9743089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1658.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1032.806 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.080 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.18519 0.33333 215 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186797 -3.3178775 -3.3145238 -3.3137252 -3.3049582 -3.3040355 -1.6881749 -1.6739168 -0.7707040 -0.6985019 -0.5083631 -0.4843319 -0.4774767 -0.4721897 -0.4618686 -0.3600490 -0.2113540 -0.1120097 0.2803752 0.3083891 0.3239978 0.3255361 0.3292187 0.3440152 0.3566367 0.3741078 0.3869730 0.3937008 0.4166462 0.4347422 0.4607823 0.5159947 0.5347619 0.5483522 0.5533671 0.5861264 0.6348926 0.7110981 0.7295678 0.7650150 0.8338889 0.8532558 0.8684889 0.8852467 0.8875528 0.8931927 0.8961783 0.8997605 0.9004612 0.9059578 0.9130628 0.9152827 0.9164681 0.9206858 0.9333931 0.9529690 0.9660596 0.9929782 1.0124392 1.0299720 1.0497681 1.0646985 1.0728172 1.1041812 1.1399213 1.1579581 1.2026407 1.2250320 1.2692470 1.2810859 1.3212243 1.3680510 1.4144493 1.4500996 1.4870322 1.5469207 1.6134510 1.6679959 1.6893552 1.7192282 1.7533520 1.7882682 1.7993331 1.8580819 1.9006177 1.9286946 1.9540286 1.9894775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1565.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1028.340 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.488 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.18519 0.41667 216 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186799 -3.3178775 -3.3145239 -3.3137256 -3.3049574 -3.3040360 -1.6881731 -1.6739189 -0.7706885 -0.6985043 -0.5085541 -0.4839740 -0.4778782 -0.4721838 -0.4618580 -0.3595198 -0.2118021 -0.1118851 0.2788931 0.3122117 0.3205855 0.3250644 0.3284141 0.3437065 0.3593348 0.3719596 0.3870321 0.3949137 0.4172273 0.4348719 0.4610237 0.5163042 0.5347220 0.5484090 0.5536323 0.5869251 0.6351820 0.7124170 0.7267475 0.7644783 0.8384843 0.8488722 0.8691848 0.8851433 0.8891942 0.8941922 0.8968253 0.8993474 0.9010339 0.9045265 0.9137866 0.9152902 0.9171092 0.9201867 0.9310482 0.9539202 0.9630540 0.9922638 1.0147579 1.0271929 1.0510193 1.0663197 1.0726501 1.1109053 1.1305131 1.1528092 1.2081809 1.2286187 1.2579219 1.2762538 1.3208240 1.3687114 1.4141407 1.4558800 1.4872928 1.5522252 1.6403889 1.6772519 1.7212779 1.7225111 1.7318711 1.7786284 1.7863865 1.8352008 1.9049982 1.9198332 1.9486653 1.9750186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1088.418 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.080 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.18519 0.50000 217 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186797 -3.3178768 -3.3145237 -3.3137256 -3.3049579 -3.3040357 -1.6881724 -1.6739197 -0.7706830 -0.6985051 -0.5086233 -0.4838324 -0.4780356 -0.4721818 -0.4618537 -0.3593256 -0.2119665 -0.1118396 0.2783720 0.3154229 0.3173620 0.3250190 0.3281468 0.3436381 0.3605559 0.3709357 0.3868417 0.3955326 0.4174321 0.4349127 0.4611165 0.5164202 0.5347095 0.5484274 0.5537328 0.5872023 0.6352885 0.7133720 0.7253284 0.7641777 0.8418985 0.8455555 0.8695944 0.8849631 0.8902367 0.8948277 0.8965756 0.8993019 0.9010362 0.9039975 0.9136870 0.9151703 0.9181750 0.9199868 0.9298579 0.9540934 0.9620960 0.9920957 1.0156693 1.0261985 1.0515667 1.0655934 1.0739312 1.1199092 1.1199384 1.1512233 1.2077861 1.2389811 1.2474054 1.2743257 1.3206298 1.3689376 1.4140689 1.4583480 1.4869561 1.5542632 1.6554130 1.6940264 1.6957533 1.7273854 1.7442923 1.7711166 1.7888642 1.8167796 1.9070237 1.9171617 1.9495151 1.9674919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1605.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 931.740 Mflops Seclr4(Backtransform (CPU)) : 0.110 198.989 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.22222 0.00000 218 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185787 -3.3176397 -3.3147697 -3.3138343 -3.3049194 -3.3040672 -1.6870851 -1.6739700 -0.7716326 -0.7086999 -0.5059641 -0.4890755 -0.4753090 -0.4730105 -0.4538996 -0.3604205 -0.2045934 -0.1128948 0.2928233 0.2958341 0.3263753 0.3328036 0.3396227 0.3465188 0.3516208 0.3712327 0.3812261 0.3963506 0.4160665 0.4312021 0.4617889 0.5124022 0.5294777 0.5421490 0.5456037 0.5810699 0.6406233 0.7033115 0.7287095 0.7575803 0.8280011 0.8671537 0.8684946 0.8848060 0.8858641 0.8907108 0.8916262 0.8924140 0.9008722 0.9073189 0.9119220 0.9142646 0.9189377 0.9261179 0.9452097 0.9497430 0.9872957 1.0005719 1.0094131 1.0161728 1.0362303 1.0611446 1.0876102 1.1135747 1.1487803 1.1681636 1.2099344 1.2751789 1.2767001 1.2870792 1.3063149 1.3595795 1.4234207 1.4291953 1.5012691 1.5106860 1.5655611 1.5988208 1.6673567 1.7023393 1.7789827 1.8657796 1.8682579 1.8897514 1.8910213 1.9667713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 879.473 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.759 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.22222 0.08333 219 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185793 -3.3176400 -3.3147696 -3.3138347 -3.3049205 -3.3040688 -1.6870847 -1.6739708 -0.7716301 -0.7087025 -0.5060340 -0.4889614 -0.4754120 -0.4730074 -0.4538973 -0.3603028 -0.2046717 -0.1128894 0.2919291 0.2969018 0.3264884 0.3327441 0.3387640 0.3470234 0.3501005 0.3721698 0.3817215 0.3960505 0.4165440 0.4311338 0.4618872 0.5124616 0.5294630 0.5421790 0.5456371 0.5811954 0.6407770 0.7028567 0.7293542 0.7576292 0.8284510 0.8660275 0.8687001 0.8844059 0.8859400 0.8899350 0.8922854 0.8934522 0.9007490 0.9069900 0.9115316 0.9140187 0.9187805 0.9254056 0.9439513 0.9512470 0.9845340 1.0022649 1.0039827 1.0216852 1.0367423 1.0608937 1.0874758 1.1114527 1.1493471 1.1696214 1.2075808 1.2606373 1.2806065 1.2922229 1.3110486 1.3587439 1.4209778 1.4298899 1.4936197 1.5257880 1.5691063 1.6008706 1.6671950 1.7051252 1.7791204 1.8617183 1.8684230 1.8851951 1.8910075 1.9639659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1569.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 887.656 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.22222 0.16667 220 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185798 -3.3176410 -3.3147693 -3.3138350 -3.3049188 -3.3040702 -1.6870831 -1.6739725 -0.7716197 -0.7087069 -0.5062213 -0.4886435 -0.4756971 -0.4729984 -0.4538905 -0.3599812 -0.2048856 -0.1128746 0.2903354 0.2991108 0.3268029 0.3323334 0.3366415 0.3454245 0.3500425 0.3729731 0.3833574 0.3956304 0.4177967 0.4309076 0.4621592 0.5126517 0.5294220 0.5422637 0.5457523 0.5815175 0.6412104 0.7021708 0.7305808 0.7578342 0.8298836 0.8634784 0.8686597 0.8842712 0.8859117 0.8901174 0.8929813 0.8959632 0.9004799 0.9065817 0.9115988 0.9140368 0.9183078 0.9239544 0.9419113 0.9540956 0.9788607 0.9969169 1.0068581 1.0256398 1.0404956 1.0602281 1.0880393 1.1067436 1.1492262 1.1726060 1.2029593 1.2444576 1.2806910 1.2925182 1.3232805 1.3566007 1.4174883 1.4317129 1.4896531 1.5437909 1.5834921 1.6083856 1.6677983 1.7124130 1.7794335 1.8497086 1.8666428 1.8716897 1.8936273 1.9561228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 934.997 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.507 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.22222 0.25000 221 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185798 -3.3176410 -3.3147696 -3.3138350 -3.3049185 -3.3040709 -1.6870808 -1.6739750 -0.7716058 -0.7087119 -0.5064703 -0.4881976 -0.4761033 -0.4729890 -0.4538794 -0.3595419 -0.2051792 -0.1128539 0.2886830 0.3020253 0.3272203 0.3303789 0.3341906 0.3432433 0.3519652 0.3723892 0.3847890 0.3962712 0.4194390 0.4304499 0.4625320 0.5129237 0.5293734 0.5423657 0.5459434 0.5818402 0.6418092 0.7022726 0.7312397 0.7581208 0.8321005 0.8602216 0.8684746 0.8846072 0.8858356 0.8908177 0.8938849 0.8983487 0.9004334 0.9058238 0.9122810 0.9145289 0.9175011 0.9221730 0.9395904 0.9566324 0.9730807 0.9923094 1.0104992 1.0265796 1.0449589 1.0609386 1.0895925 1.1022320 1.1466961 1.1704117 1.2033370 1.2315033 1.2778333 1.2900051 1.3335738 1.3541683 1.4162052 1.4353195 1.4893567 1.5544986 1.6047682 1.6278114 1.6712671 1.7219442 1.7790418 1.8298133 1.8480137 1.8664370 1.8988192 1.9432454 1.9784802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1565.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1043.463 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.337 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.22222 0.33333 222 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185804 -3.3176416 -3.3147693 -3.3138352 -3.3049182 -3.3040727 -1.6870784 -1.6739776 -0.7715915 -0.7087183 -0.5067131 -0.4877330 -0.4765330 -0.4729819 -0.4538681 -0.3591026 -0.2054742 -0.1128334 0.2872428 0.3056345 0.3255309 0.3279624 0.3329010 0.3425817 0.3538068 0.3712476 0.3846493 0.3982846 0.4211070 0.4297665 0.4629004 0.5132060 0.5293216 0.5424423 0.5461751 0.5820249 0.6424105 0.7034904 0.7309839 0.7581818 0.8348323 0.8566267 0.8685157 0.8851532 0.8858187 0.8915940 0.8947662 0.8997914 0.9000509 0.9045922 0.9131243 0.9157889 0.9162648 0.9208151 0.9367055 0.9581324 0.9686322 0.9896449 1.0122385 1.0281818 1.0458554 1.0652004 1.0890421 1.1020906 1.1415634 1.1618056 1.2070052 1.2272372 1.2716058 1.2870562 1.3388047 1.3527122 1.4164382 1.4405625 1.4898092 1.5621149 1.6213054 1.6585014 1.6832464 1.7313679 1.7731024 1.8043235 1.8275560 1.8592644 1.9046133 1.9267152 1.9570207 1.9878432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1041.953 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.991 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.22222 0.41667 223 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185799 -3.3176408 -3.3147691 -3.3138350 -3.3049178 -3.3040728 -1.6870767 -1.6739795 -0.7715807 -0.7087217 -0.5068871 -0.4873770 -0.4768652 -0.4729771 -0.4538584 -0.3587805 -0.2056908 -0.1128179 0.2862597 0.3099156 0.3201789 0.3283208 0.3321759 0.3426473 0.3550898 0.3703138 0.3838578 0.4002463 0.4224569 0.4290239 0.4631759 0.5134246 0.5292837 0.5424860 0.5463729 0.5820801 0.6428560 0.7051589 0.7302845 0.7579644 0.8374872 0.8534604 0.8687853 0.8854146 0.8865073 0.8923109 0.8952714 0.8995691 0.9002729 0.9038075 0.9137470 0.9151883 0.9183338 0.9203083 0.9336213 0.9586925 0.9658713 0.9888189 1.0124483 1.0305790 1.0453818 1.0702433 1.0856335 1.1071911 1.1338681 1.1547022 1.2047601 1.2359522 1.2630657 1.2840027 1.3403592 1.3526095 1.4167828 1.4456108 1.4895116 1.5678399 1.6336201 1.6837833 1.7131376 1.7369370 1.7510393 1.7832838 1.8147972 1.8468003 1.9090921 1.9138595 1.9474969 1.9761854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1096.856 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.080 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.22222 0.50000 224 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185799 -3.3176408 -3.3147690 -3.3138356 -3.3049181 -3.3040729 -1.6870761 -1.6739802 -0.7715771 -0.7087233 -0.5069499 -0.4872426 -0.4769918 -0.4729757 -0.4538549 -0.3586629 -0.2057703 -0.1128124 0.2859089 0.3143398 0.3153173 0.3285015 0.3318992 0.3427472 0.3555475 0.3699692 0.3834723 0.4010112 0.4230206 0.4286605 0.4632741 0.5135037 0.5292675 0.5424954 0.5464519 0.5820768 0.6430171 0.7059481 0.7299115 0.7577959 0.8387533 0.8519758 0.8689496 0.8852741 0.8868870 0.8925426 0.8953535 0.8993707 0.9002551 0.9034512 0.9140549 0.9144894 0.9196259 0.9201729 0.9320458 0.9587504 0.9649037 0.9886962 1.0123217 1.0317292 1.0451287 1.0727731 1.0833954 1.1113018 1.1285652 1.1523916 1.2030738 1.2445065 1.2558451 1.2825554 1.3406026 1.3527355 1.4168497 1.4477737 1.4891158 1.5699924 1.6379493 1.7094471 1.7163056 1.7384777 1.7449866 1.7651728 1.8122306 1.8393700 1.9086989 1.9117987 1.9452102 1.9713231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3793.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 935.336 Mflops Seclr4(Backtransform (CPU)) : 0.100 218.454 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.25926 0.00000 225 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184463 -3.3173843 -3.3150351 -3.3139762 -3.3048738 -3.3041114 -1.6858739 -1.6740989 -0.7724337 -0.7188820 -0.5038438 -0.4917810 -0.4750722 -0.4739677 -0.4458198 -0.3602083 -0.1984247 -0.1136961 0.2934371 0.2940448 0.3286429 0.3375148 0.3431754 0.3476390 0.3522389 0.3671249 0.3809308 0.3989134 0.4153105 0.4321304 0.4636539 0.5089208 0.5234256 0.5375094 0.5388747 0.5784872 0.6476753 0.6933996 0.7240700 0.7504247 0.8318420 0.8686460 0.8709805 0.8825999 0.8838330 0.8903658 0.8919856 0.8932218 0.9012701 0.9060214 0.9121203 0.9128511 0.9192875 0.9269264 0.9509665 0.9546685 0.9828145 0.9989419 1.0085712 1.0087806 1.0337783 1.0654991 1.0956886 1.1228733 1.1622515 1.1637257 1.2358221 1.2644760 1.2785929 1.2847880 1.3087286 1.3574924 1.4132058 1.4287478 1.5110068 1.5132781 1.5823521 1.6031735 1.6509179 1.7172810 1.8004673 1.8762078 1.8879823 1.8978450 1.9062008 1.9686419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1594.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 827.492 Mflops Seclr4(Backtransform (CPU)) : 0.090 244.657 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.07407 0.25926 0.08333 226 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184473 -3.3173847 -3.3150352 -3.3139769 -3.3048741 -3.3041119 -1.6858734 -1.6740995 -0.7724315 -0.7188851 -0.5039083 -0.4916572 -0.4751514 -0.4739648 -0.4458319 -0.3601518 -0.1984315 -0.1137215 0.2930787 0.2947051 0.3288746 0.3373138 0.3424569 0.3483621 0.3497734 0.3684325 0.3812331 0.3988738 0.4158575 0.4320080 0.4637578 0.5089801 0.5234106 0.5375170 0.5388989 0.5783826 0.6478941 0.6934783 0.7249376 0.7504286 0.8319661 0.8677421 0.8709303 0.8823976 0.8840414 0.8900169 0.8917171 0.8946179 0.9012657 0.9058488 0.9118601 0.9129413 0.9191100 0.9264598 0.9490987 0.9566491 0.9809174 0.9974745 1.0038141 1.0154922 1.0353375 1.0656177 1.0937443 1.1227005 1.1566175 1.1702974 1.2302014 1.2598146 1.2713941 1.2956007 1.3131199 1.3559647 1.4128872 1.4290923 1.5024470 1.5292718 1.5845391 1.6039131 1.6527987 1.7193141 1.8001185 1.8748734 1.8854515 1.8968483 1.9031261 1.9655612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.2 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1654.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 763.803 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.633 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.07407 0.25926 0.16667 227 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184481 -3.3173851 -3.3150349 -3.3139770 -3.3048733 -3.3041128 -1.6858719 -1.6741010 -0.7724263 -0.7188926 -0.5040785 -0.4913192 -0.4753701 -0.4739588 -0.4458634 -0.3599969 -0.1984497 -0.1137908 0.2924074 0.2963358 0.3295292 0.3362482 0.3406700 0.3452908 0.3501928 0.3698637 0.3819637 0.3992643 0.4172454 0.4316394 0.4640397 0.5091471 0.5233753 0.5375263 0.5389881 0.5780544 0.6484959 0.6940100 0.7270278 0.7504990 0.8324218 0.8656244 0.8707032 0.8821657 0.8845198 0.8898169 0.8920480 0.8969494 0.9013004 0.9054464 0.9120630 0.9128817 0.9185646 0.9251159 0.9463677 0.9595721 0.9765075 0.9925320 1.0045313 1.0206442 1.0396834 1.0654273 1.0909902 1.1211370 1.1516420 1.1760443 1.2201196 1.2433865 1.2768216 1.2975573 1.3255804 1.3536238 1.4141237 1.4292881 1.4978893 1.5504763 1.5939374 1.6063563 1.6586179 1.7251736 1.7988436 1.8671523 1.8767795 1.8925467 1.9008214 1.9562853 1.9924854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1704.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 729.480 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.192 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.07407 0.25926 0.25000 228 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184481 -3.3173854 -3.3150341 -3.3139769 -3.3048727 -3.3041139 -1.6858698 -1.6741033 -0.7724182 -0.7188997 -0.5043006 -0.4908547 -0.4756812 -0.4739527 -0.4459035 -0.3597861 -0.1984748 -0.1138853 0.2915722 0.2989116 0.3304748 0.3323637 0.3385842 0.3434253 0.3519007 0.3699573 0.3821781 0.4008762 0.4189389 0.4310205 0.4644333 0.5093882 0.5233250 0.5375101 0.5391644 0.5775151 0.6493256 0.6953715 0.7292909 0.7507047 0.8331883 0.8629552 0.8701847 0.8823973 0.8849147 0.8899988 0.8928979 0.8987855 0.9011445 0.9049159 0.9123672 0.9137059 0.9178520 0.9233366 0.9434615 0.9616232 0.9717271 0.9888746 1.0060181 1.0248717 1.0441359 1.0648703 1.0915981 1.1174855 1.1473687 1.1746079 1.2129398 1.2325516 1.2792503 1.2963229 1.3337978 1.3547935 1.4177543 1.4300849 1.4956479 1.5659986 1.6092019 1.6187676 1.6689322 1.7336593 1.7954540 1.8452253 1.8686974 1.8803728 1.9070588 1.9398102 1.9708269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1696.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.544 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.07407 0.25926 0.33333 229 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184488 -3.3173864 -3.3150343 -3.3139767 -3.3048727 -3.3041155 -1.6858677 -1.6741057 -0.7724102 -0.7189083 -0.5045127 -0.4903840 -0.4760087 -0.4739489 -0.4459422 -0.3595759 -0.1984999 -0.1139807 0.2907573 0.3023748 0.3262032 0.3315656 0.3374131 0.3432237 0.3532570 0.3694594 0.3813854 0.4033941 0.4204550 0.4302364 0.4648217 0.5096379 0.5232748 0.5374599 0.5393825 0.5768712 0.6501601 0.6974260 0.7310028 0.7509294 0.8339718 0.8601705 0.8695395 0.8827714 0.8848954 0.8906232 0.8937106 0.8996642 0.9005929 0.9041581 0.9124624 0.9153083 0.9167959 0.9222182 0.9401209 0.9621701 0.9676669 0.9877169 1.0067220 1.0291012 1.0453098 1.0661030 1.0957158 1.1126809 1.1430918 1.1655007 1.2058114 1.2346397 1.2764257 1.2953095 1.3363332 1.3579394 1.4217187 1.4329211 1.4940668 1.5749267 1.6142713 1.6532024 1.6854533 1.7425120 1.7863372 1.8158928 1.8537206 1.8750045 1.9128809 1.9191782 1.9543075 1.9920153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1719.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 735.980 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.07407 0.25926 0.41667 230 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184483 -3.3173855 -3.3150344 -3.3139767 -3.3048725 -3.3041155 -1.6858662 -1.6741073 -0.7724044 -0.7189134 -0.5046626 -0.4900331 -0.4762606 -0.4739469 -0.4459682 -0.3594224 -0.1985181 -0.1140502 0.2901683 0.3064514 0.3201504 0.3324896 0.3366262 0.3434634 0.3540224 0.3691108 0.3802927 0.4056166 0.4214545 0.4295404 0.4651144 0.5098348 0.5232342 0.5374119 0.5395676 0.5763420 0.6507746 0.6993602 0.7319884 0.7510252 0.8346370 0.8580624 0.8692645 0.8831348 0.8848202 0.8915314 0.8942239 0.8997318 0.9000208 0.9037325 0.9126637 0.9152716 0.9179058 0.9218851 0.9369484 0.9621991 0.9646140 0.9883898 1.0068649 1.0331179 1.0439207 1.0687705 1.1011980 1.1082264 1.1383598 1.1570160 1.1994558 1.2436298 1.2707050 1.2941215 1.3372358 1.3595475 1.4242524 1.4367267 1.4925324 1.5805899 1.6184944 1.6885106 1.7109434 1.7469861 1.7683948 1.7840247 1.8442033 1.8692988 1.9020301 1.9186284 1.9452598 1.9830307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 634.758 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.6, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.25926 0.50000 231 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184483 -3.3173855 -3.3150343 -3.3139770 -3.3048710 -3.3041155 -1.6858656 -1.6741079 -0.7724019 -0.7189156 -0.5047162 -0.4899031 -0.4763554 -0.4739465 -0.4459776 -0.3593662 -0.1985248 -0.1140755 0.2899539 0.3092521 0.3166539 0.3328933 0.3362907 0.3436098 0.3542417 0.3690318 0.3797939 0.4064976 0.4217911 0.4292557 0.4652186 0.5099103 0.5232211 0.5373920 0.5396427 0.5761358 0.6510027 0.7001555 0.7323214 0.7510172 0.8349327 0.8573201 0.8691205 0.8833535 0.8847536 0.8921294 0.8945127 0.8995929 0.8999028 0.9037268 0.9127746 0.9150348 0.9187073 0.9221155 0.9352953 0.9628269 0.9629864 0.9888547 1.0068125 1.0352020 1.0427687 1.0701039 1.1049132 1.1055562 1.1355791 1.1540560 1.1970790 1.2493122 1.2667369 1.2934111 1.3375316 1.3599449 1.4250622 1.4385462 1.4917712 1.5826436 1.6202039 1.7111089 1.7367592 1.7371245 1.7571646 1.7618328 1.8424877 1.8650309 1.8970081 1.9204878 1.9424828 1.9798693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1651.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 718.732 Mflops Seclr4(Backtransform (CPU)) : 0.100 218.454 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.07407 0.29630 0.00000 232 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3182846 -3.3171134 -3.3153166 -3.3141485 -3.3048232 -3.3041597 -1.6845853 -1.6743163 -0.7730370 -0.7286565 -0.5013629 -0.4934988 -0.4753944 -0.4751206 -0.4377819 -0.3617090 -0.1911014 -0.1151413 0.2904916 0.2914508 0.3335670 0.3417202 0.3473898 0.3487130 0.3542545 0.3649049 0.3793582 0.4034457 0.4116642 0.4363898 0.4649332 0.5045042 0.5170575 0.5319986 0.5343816 0.5742690 0.6547404 0.6869158 0.7194480 0.7428325 0.8349599 0.8685373 0.8736590 0.8809631 0.8812072 0.8894024 0.8924594 0.8955568 0.9018898 0.9050705 0.9116281 0.9123131 0.9195187 0.9276276 0.9560256 0.9586302 0.9766914 0.9889556 1.0018434 1.0085859 1.0409229 1.0668337 1.1056792 1.1315918 1.1556133 1.1800928 1.2483365 1.2655267 1.2825065 1.2844856 1.3118382 1.3592281 1.4033700 1.4268819 1.5147597 1.5250343 1.5918062 1.5979067 1.6516674 1.7339270 1.8168118 1.8684524 1.8930282 1.9048309 1.9383600 1.9628669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 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) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1580.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 646.065 Mflops Seclr4(Backtransform (CPU)) : 0.110 198.989 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.29630 0.08333 233 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182850 -3.3171136 -3.3153160 -3.3141484 -3.3048232 -3.3041598 -1.6845848 -1.6743168 -0.7730360 -0.7286600 -0.5014211 -0.4933716 -0.4754467 -0.4751185 -0.4378129 -0.3616983 -0.1910536 -0.1151834 0.2900111 0.2922115 0.3337884 0.3412905 0.3465541 0.3498630 0.3515251 0.3665930 0.3793978 0.4032654 0.4123623 0.4363551 0.4650221 0.5045746 0.5170438 0.5319673 0.5344170 0.5739896 0.6550215 0.6873299 0.7203832 0.7428707 0.8348762 0.8680833 0.8734333 0.8804412 0.8817718 0.8894019 0.8922347 0.8964159 0.9018421 0.9050014 0.9117732 0.9122442 0.9194495 0.9271524 0.9532248 0.9614722 0.9748493 0.9899846 0.9974662 1.0136846 1.0414594 1.0675978 1.1020615 1.1330575 1.1531597 1.1826398 1.2394736 1.2628793 1.2732750 1.3006989 1.3139834 1.3576965 1.4038239 1.4290299 1.5111917 1.5345654 1.5922361 1.5994076 1.6539523 1.7354503 1.8156163 1.8667503 1.8922792 1.9057299 1.9338116 1.9586903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 649.589 Mflops Seclr4(Backtransform (CPU)) : 0.070 319.475 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.29630 0.16667 234 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182864 -3.3171147 -3.3153160 -3.3141484 -3.3048226 -3.3041610 -1.6845835 -1.6743181 -0.7730349 -0.7286693 -0.5015719 -0.4930288 -0.4755892 -0.4751158 -0.4378967 -0.3616695 -0.1909222 -0.1152999 0.2893755 0.2936861 0.3344286 0.3394035 0.3455791 0.3472156 0.3516518 0.3685047 0.3794662 0.4034184 0.4138512 0.4362616 0.4652608 0.5047634 0.5170097 0.5318797 0.5345136 0.5732030 0.6557931 0.6886192 0.7228304 0.7429881 0.8346157 0.8666962 0.8727030 0.8800091 0.8822427 0.8896738 0.8921188 0.8978418 0.9018959 0.9047192 0.9114987 0.9124837 0.9188955 0.9260560 0.9497386 0.9642251 0.9713165 0.9887181 0.9959878 1.0199257 1.0428914 1.0693537 1.0956165 1.1345974 1.1485009 1.1854190 1.2260909 1.2462399 1.2826682 1.3051092 1.3220480 1.3581632 1.4068288 1.4320477 1.5071857 1.5539548 1.5937654 1.6048990 1.6609692 1.7398173 1.8119362 1.8603233 1.8906492 1.9047476 1.9251444 1.9471816 1.9873554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1614.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 646.863 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.101 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.29630 0.25000 235 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182863 -3.3171140 -3.3153159 -3.3141482 -3.3048224 -3.3041610 -1.6845816 -1.6743201 -0.7730319 -0.7286791 -0.5017623 -0.4925662 -0.4757930 -0.4751146 -0.4380076 -0.3616302 -0.1907418 -0.1154596 0.2888048 0.2956312 0.3350425 0.3354765 0.3439674 0.3457659 0.3534443 0.3689598 0.3791312 0.4047888 0.4151865 0.4361410 0.4655931 0.5050392 0.5169633 0.5317611 0.5346764 0.5720827 0.6568517 0.6907196 0.7259708 0.7432457 0.8342930 0.8648966 0.8715809 0.8800267 0.8825754 0.8902369 0.8927119 0.8992506 0.9017395 0.9044933 0.9114402 0.9135175 0.9181500 0.9248315 0.9464239 0.9637261 0.9691124 0.9869039 0.9981747 1.0246938 1.0447291 1.0702556 1.0926754 1.1331783 1.1449577 1.1807002 1.2137055 1.2397661 1.2872882 1.3057438 1.3244694 1.3657289 1.4123130 1.4344435 1.5035123 1.5732637 1.5968696 1.6197256 1.6730392 1.7457759 1.8054318 1.8457171 1.8855016 1.8974700 1.9244584 1.9301454 1.9691652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 985.901 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.633 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.29630 0.33333 236 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182864 -3.3171139 -3.3153155 -3.3141484 -3.3048223 -3.3041628 -1.6845798 -1.6743220 -0.7730296 -0.7286885 -0.5019382 -0.4921068 -0.4760089 -0.4751149 -0.4381162 -0.3615919 -0.1905599 -0.1156209 0.2883325 0.2978702 0.3298930 0.3366221 0.3426732 0.3456507 0.3549627 0.3686664 0.3780714 0.4072701 0.4157429 0.4360536 0.4659315 0.5053197 0.5169143 0.5316354 0.5348501 0.5709160 0.6579072 0.6931638 0.7288945 0.7436027 0.8337472 0.8630632 0.8706040 0.8799540 0.8827684 0.8911544 0.8931824 0.8997041 0.9009726 0.9041689 0.9111685 0.9148256 0.9170130 0.9240194 0.9432192 0.9606769 0.9676982 0.9882339 1.0001720 1.0282733 1.0451965 1.0698226 1.0951905 1.1290261 1.1432714 1.1696332 1.2025200 1.2438705 1.2858854 1.3070093 1.3240471 1.3734241 1.4180514 1.4377870 1.4996341 1.5841565 1.6007120 1.6480579 1.6908895 1.7513645 1.7949861 1.8199158 1.8732984 1.8968812 1.9090854 1.9293237 1.9544667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1696.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 899.036 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.774 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.29630 0.41667 237 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182867 -3.3171140 -3.3153156 -3.3141492 -3.3048220 -3.3041631 -1.6845785 -1.6743235 -0.7730282 -0.7286964 -0.5020590 -0.4917701 -0.4761759 -0.4751161 -0.4381943 -0.3615647 -0.1904261 -0.1157399 0.2880131 0.2999044 0.3257535 0.3377623 0.3417574 0.3457190 0.3559315 0.3684503 0.3767826 0.4100255 0.4152791 0.4360294 0.4661824 0.5055329 0.5168787 0.5315448 0.5349884 0.5700296 0.6586874 0.6951532 0.7309313 0.7439239 0.8331639 0.8618416 0.8698763 0.8798396 0.8826376 0.8923967 0.8935531 0.8995453 0.9001495 0.9039224 0.9109437 0.9151043 0.9170707 0.9240615 0.9404552 0.9581115 0.9662678 0.9904869 1.0013122 1.0310659 1.0443602 1.0695572 1.0999404 1.1245002 1.1424976 1.1594729 1.1948943 1.2508463 1.2819825 1.3075734 1.3241841 1.3771857 1.4224695 1.4415532 1.4961028 1.5894903 1.6038282 1.6800929 1.7155210 1.7532511 1.7809886 1.7858419 1.8679844 1.8892412 1.8990609 1.9331969 1.9459310 1.9940886 1.9992146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 709.829 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07407 0.29630 0.50000 238 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3182868 -3.3171144 -3.3153154 -3.3141489 -3.3048213 -3.3041634 -1.6845780 -1.6743240 -0.7730272 -0.7286985 -0.5021018 -0.4916464 -0.4762390 -0.4751163 -0.4382222 -0.3615548 -0.1903769 -0.1157838 0.2878995 0.3007932 0.3241241 0.3383194 0.3413240 0.3457653 0.3562440 0.3684415 0.3761802 0.4116263 0.4145163 0.4360345 0.4662750 0.5056111 0.5168652 0.5315110 0.5350411 0.5697004 0.6589795 0.6959263 0.7316667 0.7440575 0.8329855 0.8614087 0.8696145 0.8798294 0.8825097 0.8932875 0.8934178 0.8992106 0.8999395 0.9038782 0.9109448 0.9150662 0.9174869 0.9243525 0.9390955 0.9572392 0.9657985 0.9915701 1.0016939 1.0322871 1.0437712 1.0696344 1.1025016 1.1222785 1.1422671 1.1554251 1.1922365 1.2543249 1.2798092 1.3075690 1.3243550 1.3781224 1.4242204 1.4432408 1.4945647 1.5912977 1.6050585 1.6969746 1.7446016 1.7471241 1.7564210 1.7738136 1.8723156 1.8762337 1.8998886 1.9349271 1.9432395 1.9926120 1.9951608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1650.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 676.104 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.192 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.33333 0.00000 239 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3180948 -3.3168312 -3.3156093 -3.3143486 -3.3047686 -3.3042128 -1.6832578 -1.6746418 -0.7732933 -0.7377372 -0.4986604 -0.4941893 -0.4764858 -0.4763212 -0.4297623 -0.3648707 -0.1828158 -0.1174561 0.2865464 0.2869417 0.3394276 0.3444470 0.3502851 0.3517830 0.3580806 0.3648685 0.3782672 0.4070717 0.4085722 0.4419241 0.4652193 0.4994038 0.5108093 0.5251427 0.5324934 0.5685460 0.6617155 0.6836984 0.7152563 0.7350941 0.8377391 0.8671582 0.8747190 0.8778117 0.8810810 0.8894481 0.8930147 0.8977280 0.9021100 0.9047322 0.9102366 0.9123520 0.9194597 0.9282963 0.9602919 0.9605176 0.9722495 0.9755276 0.9983087 1.0068728 1.0511343 1.0677184 1.1149125 1.1361371 1.1484564 1.2008176 1.2314589 1.2801554 1.2856592 1.3019228 1.3160366 1.3641243 1.3937670 1.4255872 1.5095258 1.5426538 1.5792301 1.6105996 1.6596299 1.7503691 1.8161047 1.8526886 1.8960624 1.9072705 1.9541799 1.9701842 1.9987198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1605.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 655.339 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.302 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.33333 0.08333 240 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180951 -3.3168314 -3.3156083 -3.3143475 -3.3047673 -3.3042125 -1.6832572 -1.6746422 -0.7732929 -0.7377410 -0.4987136 -0.4940617 -0.4764871 -0.4763440 -0.4298124 -0.3648920 -0.1827317 -0.1175003 0.2854271 0.2881026 0.3395666 0.3439439 0.3498365 0.3524701 0.3561706 0.3665612 0.3780458 0.4054750 0.4105302 0.4419878 0.4652525 0.4994910 0.5108043 0.5251074 0.5325285 0.5681971 0.6620506 0.6842603 0.7161090 0.7352119 0.8375882 0.8670745 0.8743885 0.8777169 0.8813723 0.8896315 0.8929111 0.8980335 0.9023467 0.9047347 0.9105186 0.9124861 0.9195027 0.9280954 0.9556649 0.9654533 0.9689446 0.9788360 0.9946300 1.0108321 1.0508648 1.0689721 1.1105507 1.1379301 1.1473016 1.2015000 1.2282641 1.2646944 1.2928909 1.3114002 1.3157079 1.3630415 1.3945618 1.4296561 1.5107757 1.5459992 1.5802900 1.6112857 1.6612799 1.7514010 1.8144238 1.8515455 1.8973039 1.9062044 1.9511368 1.9650705 1.9971225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1098.988 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.702 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.33333 0.16667 241 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180962 -3.3168313 -3.3156085 -3.3143475 -3.3047664 -3.3042134 -1.6832562 -1.6746433 -0.7732950 -0.7377502 -0.4988463 -0.4937240 -0.4764908 -0.4764094 -0.4299477 -0.3649520 -0.1825008 -0.1176226 0.2843210 0.2893142 0.3397817 0.3426024 0.3493589 0.3520720 0.3549801 0.3686262 0.3774702 0.4041941 0.4129154 0.4421771 0.4653414 0.4997228 0.5107730 0.5249967 0.5326094 0.5672247 0.6629566 0.6858347 0.7184231 0.7355385 0.8370725 0.8666076 0.8733548 0.8773966 0.8814407 0.8901804 0.8928376 0.8989527 0.9024129 0.9045740 0.9099686 0.9128127 0.9191201 0.9273280 0.9514022 0.9643028 0.9699355 0.9820268 0.9914882 1.0160041 1.0502085 1.0722929 1.1020620 1.1400701 1.1447202 1.1985239 1.2218568 1.2504114 1.2972957 1.3149349 1.3218754 1.3660406 1.3981376 1.4364515 1.5122615 1.5572688 1.5831170 1.6143006 1.6666108 1.7540133 1.8099232 1.8474138 1.8985919 1.9024022 1.9425800 1.9557197 1.9893213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 990.009 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.902 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.33333 0.25000 242 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180960 -3.3168305 -3.3156092 -3.3143478 -3.3047674 -3.3042135 -1.6832547 -1.6746450 -0.7732975 -0.7377616 -0.4990039 -0.4932793 -0.4765152 -0.4764882 -0.4301304 -0.3650348 -0.1821836 -0.1177917 0.2835003 0.2902580 0.3387907 0.3419309 0.3490345 0.3501795 0.3564100 0.3693178 0.3765931 0.4041516 0.4147354 0.4424749 0.4654719 0.5000402 0.5107296 0.5248479 0.5327265 0.5658828 0.6641971 0.6881188 0.7215942 0.7360103 0.8362478 0.8657547 0.8720271 0.8772157 0.8809837 0.8911638 0.8928353 0.8994320 0.9022745 0.9043495 0.9097148 0.9135022 0.9182685 0.9265299 0.9478828 0.9600638 0.9706786 0.9848032 0.9927062 1.0196049 1.0492866 1.0755425 1.0957025 1.1381391 1.1442859 1.1874155 1.2130286 1.2478704 1.2991168 1.3140212 1.3243132 1.3766382 1.4039491 1.4421701 1.5107682 1.5742032 1.5870423 1.6232980 1.6767178 1.7566801 1.8037835 1.8370719 1.8878114 1.9049192 1.9295936 1.9506910 1.9761484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1565.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 918.546 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.867 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.33333 0.33333 243 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180959 -3.3168298 -3.3156091 -3.3143477 -3.3047675 -3.3042143 -1.6832531 -1.6746466 -0.7733000 -0.7377731 -0.4991409 -0.4928463 -0.4766199 -0.4764960 -0.4303114 -0.3651179 -0.1818640 -0.1179635 0.2829980 0.2908546 0.3365818 0.3426482 0.3482071 0.3495059 0.3580496 0.3690475 0.3752917 0.4051739 0.4157477 0.4428340 0.4656115 0.5003700 0.5106858 0.5247016 0.5328700 0.5645293 0.6654476 0.6905268 0.7247948 0.7365284 0.8352578 0.8648620 0.8709948 0.8769850 0.8807346 0.8926005 0.8932455 0.8997358 0.9016397 0.9042173 0.9092885 0.9145227 0.9174606 0.9263547 0.9454075 0.9558712 0.9690142 0.9890917 0.9953709 1.0217724 1.0482974 1.0753403 1.0956815 1.1338396 1.1455272 1.1733863 1.2033219 1.2529949 1.2974694 1.3135500 1.3250218 1.3870464 1.4093411 1.4485972 1.5062296 1.5869025 1.5914647 1.6433168 1.6926639 1.7581647 1.7963552 1.8152550 1.8760329 1.9041176 1.9190453 1.9505115 1.9632198 1.9857627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 842.498 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.07407 0.33333 0.41667 244 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180961 -3.3168305 -3.3156088 -3.3143478 -3.3047669 -3.3042155 -1.6832520 -1.6746478 -0.7733016 -0.7377812 -0.4992312 -0.4925334 -0.4767059 -0.4764991 -0.4304432 -0.3651797 -0.1816284 -0.1180909 0.2827624 0.2911363 0.3348659 0.3436679 0.3471409 0.3494950 0.3593378 0.3687276 0.3738292 0.4064613 0.4160354 0.4431370 0.4657181 0.5006145 0.5106520 0.5245947 0.5329847 0.5635280 0.6663735 0.6923516 0.7271738 0.7369447 0.8343840 0.8641689 0.8702597 0.8766183 0.8805910 0.8930282 0.8945774 0.8992175 0.9007807 0.9040316 0.9089640 0.9149225 0.9171072 0.9266076 0.9438265 0.9523477 0.9674726 0.9928192 0.9973630 1.0229941 1.0475460 1.0730752 1.0992933 1.1299133 1.1473744 1.1614234 1.1967717 1.2584875 1.2943008 1.3138216 1.3256494 1.3930765 1.4128185 1.4555099 1.5006178 1.5927658 1.5949730 1.6676694 1.7153326 1.7599580 1.7823774 1.7865884 1.8690324 1.8988310 1.9153887 1.9498322 1.9566716 1.9780197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.2 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 751.808 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.07407 0.33333 0.50000 245 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3180960 -3.3168305 -3.3156092 -3.3143481 -3.3047664 -3.3042157 -1.6832516 -1.6746482 -0.7733019 -0.7377848 -0.4992628 -0.4924195 -0.4767389 -0.4765003 -0.4304909 -0.3652027 -0.1815419 -0.1181379 0.2826993 0.2912099 0.3342495 0.3442793 0.3465459 0.3495238 0.3598301 0.3686895 0.3731057 0.4070511 0.4160321 0.4432557 0.4657567 0.5007019 0.5106382 0.5245558 0.5330281 0.5631585 0.6667134 0.6930370 0.7280518 0.7371158 0.8340263 0.8638649 0.8699368 0.8763607 0.8804269 0.8929969 0.8956614 0.8986216 0.9004342 0.9040307 0.9088220 0.9150801 0.9171844 0.9267605 0.9430591 0.9509899 0.9669626 0.9942892 0.9980783 1.0233829 1.0472756 1.0720306 1.1012748 1.1281838 1.1494446 1.1555294 1.1945613 1.2607737 1.2927369 1.3140511 1.3258493 1.3948045 1.4141413 1.4588160 1.4978076 1.5946227 1.5962134 1.6790001 1.7421312 1.7501771 1.7650790 1.7773104 1.8670046 1.8972593 1.9130745 1.9491806 1.9558266 1.9757719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 718.141 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.569 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.07407 0.37037 0.00000 246 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3178791 -3.3165387 -3.3159092 -3.3145722 -3.3047098 -3.3042706 -1.6819297 -1.6750921 -0.7730420 -0.7459144 -0.4958607 -0.4939059 -0.4780688 -0.4778402 -0.4217119 -0.3695057 -0.1738544 -0.1208455 0.2812342 0.2830050 0.3445557 0.3456623 0.3526561 0.3546193 0.3630254 0.3669045 0.3795273 0.4025081 0.4136738 0.4471829 0.4645790 0.4940168 0.5052545 0.5181844 0.5319873 0.5618545 0.6685136 0.6831087 0.7117142 0.7274961 0.8406179 0.8649779 0.8738132 0.8742328 0.8833645 0.8899713 0.8938345 0.8993970 0.9026260 0.9049288 0.9091603 0.9122429 0.9191695 0.9289859 0.9586667 0.9613728 0.9660133 0.9718280 0.9957837 1.0034998 1.0626345 1.0700210 1.1206055 1.1290984 1.1508869 1.2130617 1.2265843 1.2786041 1.2899108 1.3185048 1.3347780 1.3713547 1.3844288 1.4258221 1.4956124 1.5621518 1.5779379 1.6191564 1.6666149 1.7618091 1.7832877 1.8573038 1.8973829 1.9076855 1.9294102 1.9908289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1666.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 668.844 Mflops Seclr4(Backtransform (CPU)) : 0.100 219.756 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.37037 0.08333 247 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178791 -3.3165386 -3.3159092 -3.3145718 -3.3047091 -3.3042693 -1.6819292 -1.6750924 -0.7730427 -0.7459183 -0.4959146 -0.4937761 -0.4780726 -0.4778377 -0.4217773 -0.3695499 -0.1737515 -0.1208778 0.2804180 0.2835274 0.3441390 0.3459596 0.3526037 0.3547389 0.3625602 0.3678260 0.3790998 0.4018466 0.4144486 0.4473720 0.4644878 0.4941268 0.5052485 0.5181371 0.5320259 0.5615263 0.6688689 0.6836545 0.7123774 0.7277256 0.8404157 0.8650607 0.8733458 0.8744223 0.8833149 0.8902594 0.8938192 0.8994188 0.9028540 0.9049324 0.9093664 0.9125022 0.9189831 0.9288948 0.9542321 0.9630630 0.9681332 0.9731114 0.9929208 1.0062016 1.0617989 1.0716362 1.1161205 1.1301839 1.1507265 1.2094848 1.2283801 1.2665564 1.2981964 1.3179705 1.3383674 1.3707582 1.3854184 1.4312574 1.4982042 1.5633189 1.5791568 1.6193760 1.6673899 1.7626315 1.7820181 1.8551135 1.8967961 1.9079843 1.9281508 1.9871298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1706.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 679.398 Mflops Seclr4(Backtransform (CPU)) : 0.090 242.726 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07407 0.37037 0.16667 248 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178787 -3.3165383 -3.3159092 -3.3145716 -3.3047079 -3.3042694 -1.6819284 -1.6750933 -0.7730473 -0.7459272 -0.4960347 -0.4934482 -0.4780817 -0.4778344 -0.4219553 -0.3696709 -0.1734688 -0.1209674 0.2791150 0.2839920 0.3432970 0.3467142 0.3525056 0.3548892 0.3620623 0.3694121 0.3779174 0.4005591 0.4160961 0.4479239 0.4642348 0.4944046 0.5052258 0.5179995 0.5321282 0.5606192 0.6698391 0.6851428 0.7142174 0.7283414 0.8399508 0.8652134 0.8724289 0.8744841 0.8827346 0.8911221 0.8935876 0.8996529 0.9031472 0.9050290 0.9086447 0.9128061 0.9187028 0.9287424 0.9494081 0.9608330 0.9731434 0.9755898 0.9903343 1.0095307 1.0596788 1.0758857 1.1070548 1.1311750 1.1497772 1.1994943 1.2291263 1.2562034 1.3029484 1.3160004 1.3438542 1.3748490 1.3899102 1.4409617 1.5051364 1.5671301 1.5830493 1.6207102 1.6705653 1.7641767 1.7787735 1.8488966 1.8915393 1.9104250 1.9237941 1.9796269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 644.946 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.37037 0.25000 249 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178799 -3.3165381 -3.3159094 -3.3145719 -3.3047081 -3.3042700 -1.6819272 -1.6750946 -0.7730533 -0.7459403 -0.4961585 -0.4930351 -0.4780915 -0.4778388 -0.4221985 -0.3698374 -0.1730806 -0.1210930 0.2780067 0.2838739 0.3426733 0.3476985 0.3523317 0.3549803 0.3620518 0.3704883 0.3762571 0.3996121 0.4176674 0.4487669 0.4638571 0.4947872 0.5051863 0.5178147 0.5322778 0.5593698 0.6711825 0.6871917 0.7168283 0.7291303 0.8392100 0.8652786 0.8712210 0.8742932 0.8817006 0.8923805 0.8933231 0.8996109 0.9031836 0.9048206 0.9081001 0.9135023 0.9181456 0.9284932 0.9458621 0.9578909 0.9712793 0.9824176 0.9912909 1.0114152 1.0567107 1.0804591 1.0987581 1.1311310 1.1481699 1.1855506 1.2224480 1.2578886 1.3042059 1.3124924 1.3454235 1.3845475 1.3983456 1.4492561 1.5114798 1.5738528 1.5898031 1.6256934 1.6780527 1.7632552 1.7761507 1.8367172 1.8827092 1.9066189 1.9220714 1.9738164 1.9884948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1181.121 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.312 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.37037 0.33333 250 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178797 -3.3165379 -3.3159096 -3.3145723 -3.3047088 -3.3042707 -1.6819260 -1.6750959 -0.7730596 -0.7459535 -0.4962541 -0.4926438 -0.4780990 -0.4778517 -0.4224411 -0.3700045 -0.1726893 -0.1212219 0.2773082 0.2832631 0.3425793 0.3486584 0.3519207 0.3552176 0.3623761 0.3707809 0.3744582 0.3993468 0.4187399 0.4497249 0.4634372 0.4951694 0.5051432 0.5176318 0.5324460 0.5581206 0.6725567 0.6892292 0.7196063 0.7298376 0.8384700 0.8651830 0.8704807 0.8738962 0.8807118 0.8931079 0.8941703 0.8994362 0.9027409 0.9045672 0.9073559 0.9141275 0.9174179 0.9285903 0.9440741 0.9543095 0.9685986 0.9888371 0.9938798 1.0122521 1.0541268 1.0802873 1.0968667 1.1298311 1.1471283 1.1709949 1.2149394 1.2635229 1.3051357 1.3083717 1.3456761 1.3934148 1.4063584 1.4578404 1.5118672 1.5814086 1.5964184 1.6386072 1.6915959 1.7597694 1.7749386 1.8146193 1.8718502 1.8981001 1.9239862 1.9709389 1.9797243 1.9925842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1023.638 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.37037 0.41667 251 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3178798 -3.3165384 -3.3159094 -3.3145715 -3.3047079 -3.3042717 -1.6819250 -1.6750969 -0.7730636 -0.7459618 -0.4963118 -0.4923649 -0.4781027 -0.4778668 -0.4226180 -0.3701269 -0.1724007 -0.1213186 0.2770221 0.2825432 0.3428434 0.3494628 0.3512717 0.3555744 0.3627569 0.3708003 0.3728188 0.3995104 0.4192798 0.4505098 0.4630962 0.4954503 0.5051115 0.5175007 0.5325809 0.5572039 0.6735965 0.6907180 0.7218004 0.7302611 0.8379796 0.8650424 0.8700132 0.8736094 0.8800335 0.8930009 0.8960743 0.8992109 0.9020010 0.9042714 0.9069384 0.9144741 0.9169395 0.9290766 0.9441774 0.9501905 0.9669599 0.9934847 0.9959386 1.0126653 1.0527472 1.0763429 1.0998993 1.1279884 1.1475851 1.1592555 1.2103546 1.2677499 1.3047506 1.3065255 1.3457565 1.4003005 1.4095561 1.4670830 1.5072896 1.5875697 1.5994104 1.6549170 1.7123739 1.7601679 1.7683581 1.7870092 1.8573708 1.9002950 1.9199778 1.9708186 1.9771572 1.9862811 1.9904724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 920.610 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.976 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.37037 0.50000 252 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3178797 -3.3165384 -3.3159101 -3.3145717 -3.3047087 -3.3042714 -1.6819247 -1.6750972 -0.7730657 -0.7459643 -0.4963313 -0.4922638 -0.4781039 -0.4778733 -0.4226825 -0.3701722 -0.1722947 -0.1213546 0.2769712 0.2822160 0.3430140 0.3499583 0.3507670 0.3557475 0.3629267 0.3710286 0.3718920 0.3996343 0.4194327 0.4508144 0.4629606 0.4955519 0.5050979 0.5174485 0.5326355 0.5568670 0.6739788 0.6912551 0.7226550 0.7303762 0.8378313 0.8649891 0.8698056 0.8734772 0.8798425 0.8927825 0.8978585 0.8980762 0.9015774 0.9041880 0.9067584 0.9144788 0.9168188 0.9292198 0.9454435 0.9474072 0.9664112 0.9953149 0.9964828 1.0128439 1.0523798 1.0745173 1.1014814 1.1271305 1.1489906 1.1537171 1.2088857 1.2692977 1.3034720 1.3070026 1.3457629 1.4033833 1.4096945 1.4718144 1.5040228 1.5901145 1.6000099 1.6618614 1.7349400 1.7481367 1.7684210 1.7715528 1.8503389 1.9073411 1.9125486 1.9717864 1.9781976 1.9834639 1.9858927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 972.956 Mflops Seclr4(Backtransform (CPU)) : 0.100 220.652 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.40741 0.00000 253 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3176398 -3.3162410 -3.3162142 -3.3148180 -3.3046488 -3.3043304 -1.6806375 -1.6756793 -0.7721211 -0.7530504 -0.4930864 -0.4927828 -0.4798569 -0.4798506 -0.4136083 -0.3753559 -0.1645638 -0.1254533 0.2767900 0.2791144 0.3465104 0.3483624 0.3548067 0.3552172 0.3680915 0.3693801 0.3840604 0.3985202 0.4187326 0.4494171 0.4649539 0.4888064 0.5009751 0.5113392 0.5327964 0.5549113 0.6749675 0.6841815 0.7089005 0.7203071 0.8435232 0.8620980 0.8711617 0.8722196 0.8859878 0.8905516 0.8947675 0.9001335 0.9031028 0.9050882 0.9090257 0.9121960 0.9183965 0.9286818 0.9525277 0.9550018 0.9682397 0.9732725 0.9939782 0.9993760 1.0741734 1.0746595 1.1183637 1.1215930 1.1562730 1.1988607 1.2525165 1.2783534 1.2903038 1.3241906 1.3584244 1.3754793 1.3798346 1.4232095 1.4874442 1.5791854 1.5855337 1.6232305 1.6707227 1.7330666 1.7777937 1.8674049 1.8905585 1.8973242 1.9135038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 911.850 Mflops Seclr4(Backtransform (CPU)) : 0.100 218.061 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.40741 0.08333 254 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3176392 -3.3162417 -3.3162136 -3.3148176 -3.3046478 -3.3043288 -1.6806371 -1.6756795 -0.7721226 -0.7530540 -0.4931785 -0.4926163 -0.4798871 -0.4798026 -0.4136841 -0.3754151 -0.1644573 -0.1254626 0.2761159 0.2791833 0.3461820 0.3489159 0.3547661 0.3557054 0.3682868 0.3694903 0.3836159 0.3979857 0.4191200 0.4497075 0.4647358 0.4889343 0.5009726 0.5112904 0.5328413 0.5546647 0.6752955 0.6846414 0.7093406 0.7206626 0.8434260 0.8622910 0.8710717 0.8722052 0.8857842 0.8909418 0.8947490 0.9000105 0.9034912 0.9051129 0.9092303 0.9124416 0.9182359 0.9287757 0.9493188 0.9569178 0.9699102 0.9739817 0.9918342 1.0009535 1.0733762 1.0759801 1.1164501 1.1206940 1.1555727 1.1965633 1.2525630 1.2700938 1.2958525 1.3234722 1.3607891 1.3752311 1.3812418 1.4303311 1.4897847 1.5801125 1.5864264 1.6231017 1.6708354 1.7336729 1.7761996 1.8621153 1.8913425 1.8965373 1.9155648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 860.641 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.362 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.07407 0.40741 0.16667 255 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3176393 -3.3162415 -3.3162133 -3.3148171 -3.3046466 -3.3043297 -1.6806366 -1.6756800 -0.7721292 -0.7530631 -0.4932904 -0.4923026 -0.4799052 -0.4797375 -0.4138917 -0.3755788 -0.1641656 -0.1254901 0.2747485 0.2788839 0.3458757 0.3501729 0.3548500 0.3565879 0.3680222 0.3705367 0.3823559 0.3966582 0.4200174 0.4505661 0.4640901 0.4892686 0.5009545 0.5111381 0.5329580 0.5539707 0.6762143 0.6858511 0.7105968 0.7215616 0.8431720 0.8627113 0.8704602 0.8721704 0.8848900 0.8916262 0.8945090 0.8995742 0.9038262 0.9051487 0.9083478 0.9127447 0.9180591 0.9288885 0.9453015 0.9572963 0.9723957 0.9763137 0.9899751 1.0024953 1.0699008 1.0804419 1.1085914 1.1215931 1.1532278 1.1890295 1.2472384 1.2668455 1.2988856 1.3213763 1.3628146 1.3763744 1.3909825 1.4434836 1.4973332 1.5820202 1.5899834 1.6229630 1.6724738 1.7350579 1.7712887 1.8503534 1.8858639 1.9004122 1.9171196 1.9956446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 810.533 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.902 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.07407 0.40741 0.25000 256 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3176398 -3.3162417 -3.3162131 -3.3148173 -3.3046464 -3.3043292 -1.6806357 -1.6756810 -0.7721378 -0.7530765 -0.4933634 -0.4919491 -0.4799127 -0.4796691 -0.4141765 -0.3758026 -0.1637644 -0.1255304 0.2733937 0.2779463 0.3461728 0.3518387 0.3549463 0.3574764 0.3670809 0.3723056 0.3805298 0.3951074 0.4209393 0.4519664 0.4630493 0.4897266 0.5009267 0.5109379 0.5331325 0.5530197 0.6775447 0.6874498 0.7124700 0.7226593 0.8429635 0.8633531 0.8698189 0.8719187 0.8837271 0.8927569 0.8943066 0.8993060 0.9039492 0.9051434 0.9073643 0.9132795 0.9178826 0.9292016 0.9424796 0.9565783 0.9703634 0.9821062 0.9913011 1.0030131 1.0651368 1.0851518 1.1001589 1.1231455 1.1495572 1.1771295 1.2386199 1.2716765 1.2990708 1.3183938 1.3624310 1.3807921 1.4053336 1.4545670 1.5085341 1.5833824 1.5974144 1.6247465 1.6784113 1.7363482 1.7639671 1.8338385 1.8790717 1.8979171 1.9185391 1.9863474 1.9946644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1569.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 806.032 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.958 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.07407 0.40741 0.33333 257 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3176404 -3.3162418 -3.3162133 -3.3148174 -3.3046470 -3.3043304 -1.6806348 -1.6756819 -0.7721472 -0.7530896 -0.4934051 -0.4916234 -0.4799140 -0.4796103 -0.4144610 -0.3760275 -0.1633603 -0.1255742 0.2724278 0.2766110 0.3470682 0.3535989 0.3548881 0.3584225 0.3657070 0.3739299 0.3786548 0.3937827 0.4215837 0.4537812 0.4616665 0.4901783 0.5008912 0.5107337 0.5333184 0.5520584 0.6789503 0.6889640 0.7145834 0.7235236 0.8428805 0.8639678 0.8691760 0.8714594 0.8822708 0.8930209 0.8948858 0.8991811 0.9039595 0.9048659 0.9061784 0.9135450 0.9172868 0.9294191 0.9412579 0.9549782 0.9672221 0.9875401 0.9940367 1.0034736 1.0609572 1.0833108 1.0986639 1.1238860 1.1461838 1.1640873 1.2328499 1.2761798 1.2998150 1.3151724 1.3619714 1.3862718 1.4163012 1.4640366 1.5170018 1.5853199 1.6041625 1.6323414 1.6904868 1.7369227 1.7574254 1.8114975 1.8645776 1.8949521 1.9198289 1.9790383 1.9850015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 764.133 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.105 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.07407 0.40741 0.41667 258 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3176403 -3.3162416 -3.3162137 -3.3148178 -3.3046474 -3.3043308 -1.6806341 -1.6756826 -0.7721534 -0.7530994 -0.4934252 -0.4913919 -0.4799128 -0.4795713 -0.4146694 -0.3761926 -0.1630625 -0.1256085 0.2719886 0.2753679 0.3481272 0.3545585 0.3550653 0.3596069 0.3640891 0.3746341 0.3775782 0.3929361 0.4219143 0.4558040 0.4600071 0.4905104 0.5008609 0.5105851 0.5334683 0.5513513 0.6800494 0.6900182 0.7163716 0.7239531 0.8430412 0.8643607 0.8690176 0.8710666 0.8812557 0.8926806 0.8961758 0.8992855 0.9040721 0.9045162 0.9051616 0.9137356 0.9170282 0.9297404 0.9417133 0.9527011 0.9652409 0.9908706 0.9961548 1.0047709 1.0585956 1.0777173 1.1016702 1.1237506 1.1445037 1.1539293 1.2299708 1.2783299 1.3017242 1.3124669 1.3617095 1.3910153 1.4213357 1.4725345 1.5191569 1.5890442 1.6062946 1.6432946 1.7083611 1.7367580 1.7556082 1.7853123 1.8458249 1.8947001 1.9212150 1.9728032 1.9837425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1689.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 654.159 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.872 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.40741 0.50000 259 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3176397 -3.3162408 -3.3162132 -3.3148177 -3.3046473 -3.3043302 -1.6806339 -1.6756828 -0.7721560 -0.7531020 -0.4934310 -0.4913077 -0.4799116 -0.4795577 -0.4147452 -0.3762531 -0.1629529 -0.1256215 0.2719149 0.2748284 0.3486277 0.3544252 0.3555493 0.3605164 0.3630225 0.3745854 0.3774460 0.3926528 0.4220091 0.4573820 0.4585754 0.4906354 0.5008522 0.5105355 0.5335285 0.5510978 0.6804696 0.6903838 0.7170994 0.7240481 0.8431348 0.8645077 0.8691465 0.8708336 0.8810723 0.8926508 0.8970440 0.8993679 0.9040743 0.9043871 0.9050350 0.9139122 0.9170815 0.9300705 0.9424188 0.9514436 0.9646253 0.9918591 0.9968819 1.0056909 1.0579884 1.0752702 1.1030787 1.1236210 1.1441851 1.1499702 1.2291505 1.2788409 1.3028550 1.3113046 1.3616313 1.3929515 1.4225261 1.4763023 1.5187189 1.5912868 1.6065467 1.6477788 1.7255871 1.7305973 1.7611523 1.7664649 1.8367470 1.8945073 1.9226051 1.9704796 1.9838306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 696.355 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.199 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07407 0.44444 0.00000 260 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3173795 -3.3165178 -3.3159440 -3.3150807 -3.3045852 -3.3043920 -1.6794143 -1.6764093 -0.7703797 -0.7590655 -0.4910452 -0.4905064 -0.4821160 -0.4817924 -0.4054807 -0.3821356 -0.1553169 -0.1313252 0.2739046 0.2757966 0.3475378 0.3503211 0.3552111 0.3561371 0.3714872 0.3720490 0.3893519 0.3956528 0.4243530 0.4459249 0.4688269 0.4840133 0.4984594 0.5051268 0.5348794 0.5483835 0.6806982 0.6857863 0.7070319 0.7139175 0.8466091 0.8582875 0.8694865 0.8708412 0.8882028 0.8908478 0.8960842 0.8997194 0.9038470 0.9051315 0.9105831 0.9121007 0.9180727 0.9267879 0.9471153 0.9513261 0.9708410 0.9742785 0.9928993 0.9957380 1.0798164 1.0861485 1.1085021 1.1181940 1.1618448 1.1861290 1.2788029 1.2817842 1.2882245 1.3289336 1.3671570 1.3673516 1.3881846 1.4117023 1.5029210 1.5835322 1.5974709 1.6251401 1.6722631 1.6955552 1.7853561 1.8531569 1.8768696 1.8944844 1.9287490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1788.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1616.824 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.554 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.44444 0.08333 261 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173803 -3.3165172 -3.3159439 -3.3150809 -3.3045846 -3.3043912 -1.6794140 -1.6764094 -0.7703818 -0.7590685 -0.4910046 -0.4904763 -0.4820903 -0.4817860 -0.4055622 -0.3822060 -0.1552203 -0.1313057 0.2733038 0.2755648 0.3476450 0.3507278 0.3556635 0.3564273 0.3711852 0.3723363 0.3890249 0.3952585 0.4244563 0.4460978 0.4686712 0.4841455 0.4984586 0.5050784 0.5349109 0.5482271 0.6809566 0.6861382 0.7073111 0.7143628 0.8466763 0.8584653 0.8694950 0.8707574 0.8880187 0.8910990 0.8958802 0.8995914 0.9039465 0.9050226 0.9104481 0.9121874 0.9180427 0.9268593 0.9456364 0.9521506 0.9719146 0.9750622 0.9912877 0.9963451 1.0815836 1.0845467 1.1090228 1.1153947 1.1605476 1.1842560 1.2718554 1.2827013 1.2908508 1.3281798 1.3669671 1.3683633 1.3908322 1.4204822 1.5046883 1.5850139 1.5978017 1.6244718 1.6722134 1.6963548 1.7826460 1.8460773 1.8802581 1.8943429 1.9292921 1.9991455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1716.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 892.522 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.750 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.44444 0.16667 262 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173806 -3.3165170 -3.3159439 -3.3150815 -3.3045838 -3.3043917 -1.6794136 -1.6764097 -0.7703897 -0.7590787 -0.4909110 -0.4903794 -0.4820241 -0.4817645 -0.4057852 -0.3823994 -0.1549548 -0.1312532 0.2719137 0.2747092 0.3481236 0.3518899 0.3563776 0.3575138 0.3703290 0.3731766 0.3881004 0.3941454 0.4246899 0.4465995 0.4682419 0.4844866 0.4984503 0.5049437 0.5349998 0.5478011 0.6816954 0.6870517 0.7081530 0.7154663 0.8468798 0.8591328 0.8691472 0.8704846 0.8871989 0.8915166 0.8954832 0.8991343 0.9039973 0.9048968 0.9099429 0.9123670 0.9179628 0.9268382 0.9433612 0.9528258 0.9731624 0.9775810 0.9899695 0.9965283 1.0800007 1.0858310 1.1064570 1.1125895 1.1566498 1.1779794 1.2618959 1.2854877 1.2917674 1.3257972 1.3666251 1.3707405 1.4021927 1.4369156 1.5106878 1.5894915 1.5988107 1.6227701 1.6733601 1.6982116 1.7747325 1.8315492 1.8828085 1.8951708 1.9286732 1.9901814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1658.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 813.186 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.686 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.07407 0.44444 0.25000 263 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173808 -3.3165169 -3.3159431 -3.3150814 -3.3045835 -3.3043916 -1.6794132 -1.6764103 -0.7704002 -0.7590919 -0.4908177 -0.4902095 -0.4819469 -0.4817219 -0.4060899 -0.3826640 -0.1545902 -0.1311836 0.2703538 0.2732673 0.3490974 0.3536232 0.3570669 0.3589569 0.3689591 0.3745207 0.3867800 0.3925313 0.4249111 0.4473732 0.4676395 0.4849454 0.4984352 0.5047695 0.5351307 0.5472116 0.6828493 0.6882172 0.7094998 0.7167478 0.8472727 0.8601605 0.8687283 0.8701080 0.8861466 0.8920214 0.8953318 0.8986579 0.9040439 0.9047520 0.9090802 0.9128396 0.9179385 0.9268954 0.9419993 0.9532454 0.9713442 0.9813712 0.9915345 0.9966689 1.0737926 1.0887090 1.1001689 1.1152357 1.1508894 1.1677709 1.2549070 1.2877615 1.2928146 1.3225755 1.3674068 1.3742190 1.4166552 1.4514229 1.5215272 1.5937437 1.6036331 1.6208164 1.6787594 1.7003002 1.7633019 1.8144933 1.8785870 1.8938306 1.9264240 1.9787483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 665.887 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.516 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.07407 0.44444 0.33333 264 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173809 -3.3165167 -3.3159424 -3.3150812 -3.3045835 -3.3043913 -1.6794127 -1.6764108 -0.7704111 -0.7591053 -0.4907545 -0.4900078 -0.4818896 -0.4816598 -0.4063952 -0.3829291 -0.1542233 -0.1311163 0.2690873 0.2716051 0.3503664 0.3554681 0.3579779 0.3601895 0.3671393 0.3760684 0.3855260 0.3906511 0.4250273 0.4482483 0.4670056 0.4853917 0.4984214 0.5046015 0.5352747 0.5466187 0.6841691 0.6892700 0.7110803 0.7177397 0.8479229 0.8612426 0.8683574 0.8697027 0.8847948 0.8920799 0.8958623 0.8986870 0.9041967 0.9045104 0.9082448 0.9130548 0.9179048 0.9271592 0.9419080 0.9535292 0.9679444 0.9835693 0.9946541 0.9987266 1.0680560 1.0832632 1.1018038 1.1176714 1.1452456 1.1565348 1.2513391 1.2865941 1.2971845 1.3193372 1.3687104 1.3784610 1.4274728 1.4617562 1.5341044 1.5940777 1.6124298 1.6228239 1.6892496 1.7023740 1.7526506 1.7959390 1.8634944 1.8871569 1.9276932 1.9694631 1.9975819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 657.307 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.400 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.44444 0.41667 265 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3173810 -3.3165164 -3.3159427 -3.3150810 -3.3045837 -3.3043918 -1.6794123 -1.6764112 -0.7704192 -0.7591149 -0.4907195 -0.4898477 -0.4818591 -0.4816032 -0.4066195 -0.3831241 -0.1539533 -0.1310689 0.2683894 0.2702033 0.3514923 0.3564915 0.3596070 0.3611003 0.3649831 0.3772071 0.3850404 0.3887895 0.4250534 0.4489506 0.4665122 0.4857085 0.4984096 0.5044759 0.5353866 0.5461796 0.6852638 0.6899485 0.7124297 0.7182240 0.8485783 0.8620588 0.8681085 0.8692298 0.8838320 0.8917142 0.8963086 0.8989663 0.9041399 0.9042880 0.9074571 0.9128244 0.9177773 0.9271530 0.9426783 0.9534263 0.9651350 0.9836688 0.9973215 1.0018318 1.0644513 1.0767985 1.1048138 1.1188079 1.1415693 1.1481375 1.2499573 1.2852159 1.3012160 1.3166011 1.3696183 1.3822314 1.4328275 1.4684398 1.5427112 1.5952616 1.6131796 1.6330371 1.6981410 1.7079104 1.7489881 1.7762075 1.8446485 1.8776329 1.9328137 1.9646299 1.9976980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1749.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1031.365 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.523 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.44444 0.50000 266 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3173817 -3.3165174 -3.3159433 -3.3150812 -3.3045842 -3.3043929 -1.6794122 -1.6764114 -0.7704230 -0.7591201 -0.4907084 -0.4897873 -0.4818500 -0.4815813 -0.4067022 -0.3831962 -0.1538542 -0.1310519 0.2682260 0.2696062 0.3519558 0.3566958 0.3607464 0.3620811 0.3631283 0.3775523 0.3852630 0.3877531 0.4250531 0.4492217 0.4663235 0.4858195 0.4984040 0.5044295 0.5354250 0.5460140 0.6856989 0.6901605 0.7129796 0.7183308 0.8487654 0.8623709 0.8681075 0.8687809 0.8835116 0.8916304 0.8966415 0.8988408 0.9039526 0.9039676 0.9070182 0.9129218 0.9177325 0.9269728 0.9433044 0.9531551 0.9640118 0.9834663 0.9982996 1.0032512 1.0633078 1.0740318 1.1059050 1.1190519 1.1401671 1.1452680 1.2496169 1.2846599 1.3029035 1.3154027 1.3699224 1.3837727 1.4342213 1.4708296 1.5453019 1.5966293 1.6127461 1.6376249 1.7001783 1.7132863 1.7546791 1.7610581 1.8357642 1.8730218 1.9359242 1.9630803 1.9982624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1749.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 924.210 Mflops Seclr4(Backtransform (CPU)) : 0.090 249.516 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.48148 0.00000 267 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171041 -3.3168156 -3.3156490 -3.3153592 -3.3045211 -3.3044560 -1.6782883 -1.6772816 -0.7676852 -0.7639356 -0.4891524 -0.4886595 -0.4839644 -0.4836111 -0.3974201 -0.3895715 -0.1464822 -0.1383947 0.2728434 0.2735638 0.3487956 0.3500292 0.3559206 0.3564690 0.3732006 0.3737486 0.3926608 0.3941044 0.4312461 0.4389846 0.4742294 0.4793530 0.4981385 0.5004184 0.5381958 0.5427300 0.6849018 0.6865187 0.7067406 0.7090538 0.8501779 0.8541549 0.8691285 0.8698052 0.8899044 0.8906945 0.8973124 0.8985040 0.9044273 0.9047788 0.9116544 0.9119118 0.9195174 0.9231303 0.9461912 0.9480578 0.9730496 0.9742751 0.9926345 0.9934207 1.0864995 1.0919437 1.1045253 1.1114238 1.1681113 1.1759490 1.2817215 1.2849740 1.3088569 1.3271561 1.3612862 1.3619209 1.3954328 1.4019030 1.5342859 1.5659906 1.6111229 1.6225891 1.6722250 1.6754153 1.7982936 1.8211097 1.8846052 1.8904272 1.9515088 1.9777306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1788.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 879.148 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.810 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.1, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.48148 0.08333 268 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171042 -3.3168151 -3.3156483 -3.3153592 -3.3045202 -3.3044547 -1.6782881 -1.6772816 -0.7676877 -0.7639386 -0.4891037 -0.4886374 -0.4839356 -0.4836021 -0.3975013 -0.3896494 -0.1464053 -0.1383444 0.2723138 0.2731455 0.3491388 0.3504529 0.3563576 0.3567996 0.3729521 0.3737465 0.3924307 0.3938748 0.4312224 0.4390118 0.4741956 0.4794299 0.4981334 0.5003946 0.5381965 0.5426640 0.6850920 0.6867612 0.7070506 0.7094945 0.8504187 0.8544319 0.8691836 0.8696908 0.8898406 0.8908333 0.8971691 0.8984987 0.9045097 0.9048661 0.9116699 0.9121222 0.9195635 0.9230935 0.9457612 0.9482538 0.9740085 0.9752047 0.9916709 0.9932215 1.0880048 1.0918358 1.1037074 1.1089659 1.1664738 1.1741884 1.2784796 1.2847763 1.3080737 1.3257922 1.3613742 1.3632208 1.4004725 1.4096022 1.5359348 1.5676647 1.6109775 1.6218921 1.6724150 1.6763266 1.7945242 1.8163267 1.8859204 1.8910907 1.9506741 1.9755087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1138.627 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.564 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.48148 0.16667 269 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171049 -3.3168154 -3.3156484 -3.3153588 -3.3045196 -3.3044555 -1.6782880 -1.6772817 -0.7676968 -0.7639481 -0.4889751 -0.4885772 -0.4838573 -0.4835767 -0.3977253 -0.3898628 -0.1461946 -0.1382085 0.2709651 0.2719559 0.3500918 0.3515764 0.3574249 0.3578399 0.3722697 0.3737322 0.3917534 0.3931944 0.4311522 0.4390934 0.4741026 0.4796212 0.4981190 0.5003218 0.5381871 0.5424781 0.6856528 0.6874163 0.7079140 0.7105826 0.8509602 0.8551566 0.8689115 0.8693848 0.8892638 0.8907530 0.8968501 0.8981028 0.9043609 0.9046018 0.9115459 0.9121376 0.9193184 0.9229452 0.9449404 0.9484388 0.9753471 0.9772738 0.9906793 0.9925830 1.0886732 1.0907707 1.1026452 1.1049198 1.1615327 1.1685960 1.2730913 1.2829864 1.3073076 1.3228175 1.3631205 1.3658039 1.4137253 1.4252947 1.5414467 1.5730993 1.6102846 1.6198494 1.6741594 1.6785862 1.7841048 1.8041546 1.8874450 1.8921465 1.9473333 1.9693307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3965.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1551.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 670.172 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.549 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.6, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.48148 0.25000 270 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171047 -3.3168156 -3.3156476 -3.3153592 -3.3045197 -3.3044554 -1.6782879 -1.6772819 -0.7677090 -0.7639619 -0.4888067 -0.4884908 -0.4837493 -0.4835380 -0.3980316 -0.3901546 -0.1459061 -0.1380232 0.2692808 0.2702875 0.3514333 0.3531029 0.3587781 0.3594220 0.3712546 0.3737767 0.3907397 0.3921310 0.4310513 0.4392472 0.4739799 0.4798791 0.4980983 0.5002342 0.5381752 0.5422204 0.6865662 0.6883161 0.7091425 0.7118895 0.8518185 0.8562513 0.8684215 0.8689473 0.8885565 0.8905775 0.8964599 0.8977705 0.9040729 0.9044362 0.9110997 0.9121414 0.9193538 0.9227895 0.9446986 0.9488487 0.9745482 0.9784052 0.9921284 0.9934756 1.0817807 1.0877188 1.1024057 1.1080479 1.1540274 1.1597445 1.2692622 1.2812752 1.3074076 1.3198711 1.3663649 1.3691935 1.4283487 1.4405168 1.5516472 1.5829506 1.6090755 1.6168992 1.6789400 1.6818318 1.7699940 1.7886984 1.8836523 1.8892713 1.9425967 1.9612287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 659.246 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.952 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.48148 0.33333 271 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171044 -3.3168155 -3.3156472 -3.3153594 -3.3045193 -3.3044549 -1.6782877 -1.6772820 -0.7677207 -0.7639745 -0.4886545 -0.4883916 -0.4836422 -0.4834919 -0.3983384 -0.3904472 -0.1456166 -0.1378389 0.2677439 0.2685897 0.3528345 0.3546463 0.3602927 0.3609446 0.3700507 0.3739759 0.3896226 0.3908764 0.4309500 0.4394414 0.4738622 0.4801223 0.4980849 0.5001550 0.5381735 0.5419647 0.6876549 0.6892210 0.7104117 0.7129971 0.8529557 0.8574583 0.8680695 0.8686120 0.8875409 0.8901249 0.8968658 0.8979705 0.9040382 0.9042375 0.9106591 0.9120631 0.9193930 0.9227845 0.9452934 0.9496210 0.9717470 0.9774063 0.9956766 0.9968739 1.0747081 1.0800796 1.1062818 1.1117012 1.1463555 1.1502598 1.2676593 1.2804286 1.3080002 1.3173654 1.3699172 1.3728528 1.4391519 1.4514149 1.5651240 1.5949779 1.6093886 1.6138236 1.6848333 1.6872690 1.7570688 1.7737632 1.8694995 1.8778611 1.9418760 1.9563297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1230.386 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.351 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.48148 0.41667 272 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3171046 -3.3168154 -3.3156472 -3.3153597 -3.3045202 -3.3044552 -1.6782876 -1.6772822 -0.7677307 -0.7639846 -0.4885599 -0.4883052 -0.4835684 -0.4834499 -0.3985641 -0.3906626 -0.1454041 -0.1377046 0.2667293 0.2673024 0.3539284 0.3557816 0.3616227 0.3619739 0.3689393 0.3742835 0.3887707 0.3897484 0.4308729 0.4396042 0.4737773 0.4802909 0.4980769 0.5000980 0.5381743 0.5417736 0.6885737 0.6898452 0.7113650 0.7136541 0.8538943 0.8584065 0.8677049 0.8681730 0.8867851 0.8895925 0.8970325 0.8980844 0.9040291 0.9040740 0.9101709 0.9117352 0.9196158 0.9229700 0.9461839 0.9504537 0.9690356 0.9756225 0.9989188 1.0004104 1.0696743 1.0739618 1.1089593 1.1137400 1.1410357 1.1434238 1.2673764 1.2801012 1.3087113 1.3154448 1.3724545 1.3759091 1.4448508 1.4574990 1.5764447 1.6017749 1.6102829 1.6165722 1.6867466 1.6951177 1.7510884 1.7621241 1.8512442 1.8624480 1.9450827 1.9555649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1216.482 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.149 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.48148 0.50000 273 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3171038 -3.3168154 -3.3156477 -3.3153599 -3.3045205 -3.3044560 -1.6782876 -1.6772823 -0.7677346 -0.7639892 -0.4885294 -0.4882702 -0.4835434 -0.4834315 -0.3986469 -0.3907418 -0.1453263 -0.1376557 0.2664037 0.2667994 0.3543517 0.3561991 0.3622013 0.3623247 0.3684390 0.3744401 0.3884762 0.3892507 0.4308460 0.4396690 0.4737461 0.4803542 0.4980710 0.5000808 0.5381719 0.5417037 0.6889534 0.6900613 0.7117312 0.7138479 0.8541654 0.8587665 0.8675905 0.8677601 0.8864778 0.8893806 0.8970027 0.8980185 0.9040107 0.9040289 0.9098130 0.9115841 0.9197395 0.9229790 0.9467298 0.9507516 0.9677907 0.9748346 1.0001724 1.0018158 1.0679549 1.0715351 1.1096857 1.1142308 1.1391204 1.1411398 1.2674035 1.2800194 1.3090958 1.3146326 1.3733382 1.3771170 1.4464934 1.4594203 1.5803928 1.6049424 1.6078869 1.6211143 1.6869742 1.6982826 1.7528436 1.7554431 1.8426680 1.8551136 1.9469761 1.9556161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1612.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1192.529 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.750 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.11111 0.00000 274 MATRIX SIZE 1021 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3188233 -3.3180825 -3.3143089 -3.3135708 -3.3050026 -3.3039917 -1.6893420 -1.6738740 -0.7697955 -0.6862849 -0.5110149 -0.4796165 -0.4736792 -0.4732655 -0.4726661 -0.3655301 -0.2140962 -0.1123187 0.2822576 0.2999286 0.3229721 0.3271258 0.3334997 0.3464201 0.3494206 0.3712032 0.3879864 0.4001167 0.4096314 0.4381690 0.4581101 0.5167826 0.5408043 0.5566051 0.5617239 0.5823948 0.6229555 0.7364527 0.7390046 0.7636891 0.8163228 0.8627655 0.8661429 0.8845220 0.8883302 0.8903614 0.8919443 0.8978902 0.8988948 0.9087287 0.9107868 0.9166294 0.9227315 0.9239690 0.9297860 0.9313833 0.9822916 0.9882007 1.0187699 1.0308945 1.0507383 1.0665793 1.0741140 1.0886368 1.1467142 1.1551275 1.1718941 1.2652095 1.2781648 1.3036532 1.3074184 1.3758725 1.4151581 1.4682429 1.4751788 1.5064087 1.5336783 1.5810534 1.6762262 1.7252941 1.7463853 1.7652799 1.8140244 1.8882998 1.8970827 1.9559881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1199.105 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.686 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.11111 0.08333 275 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188232 -3.3180832 -3.3143078 -3.3135714 -3.3050011 -3.3039937 -1.6893416 -1.6738748 -0.7697880 -0.6862829 -0.5110938 -0.4795481 -0.4737942 -0.4732644 -0.4726674 -0.3652342 -0.2143683 -0.1122141 0.2809685 0.3010672 0.3228139 0.3267907 0.3325053 0.3465110 0.3503461 0.3724800 0.3874626 0.3996047 0.4097736 0.4384302 0.4581804 0.5169486 0.5407979 0.5565956 0.5618796 0.5830438 0.6229723 0.7343610 0.7378696 0.7651304 0.8175643 0.8616525 0.8662254 0.8847082 0.8882421 0.8909715 0.8928219 0.8981096 0.8988661 0.9085589 0.9107719 0.9166578 0.9214637 0.9238139 0.9296499 0.9333471 0.9802019 0.9887478 1.0155143 1.0370902 1.0470916 1.0670048 1.0764100 1.0864223 1.1467718 1.1582179 1.1698414 1.2559530 1.2853411 1.3014750 1.3054629 1.3774049 1.4161018 1.4669358 1.4700309 1.5089570 1.5421443 1.5893304 1.6765308 1.7250967 1.7467607 1.7629981 1.8125684 1.8891002 1.8949509 1.9506944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1159.790 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.287 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.11111 0.16667 276 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188234 -3.3180821 -3.3143080 -3.3135717 -3.3049996 -3.3039955 -1.6893397 -1.6738770 -0.7697682 -0.6862824 -0.5113112 -0.4793501 -0.4741192 -0.4732627 -0.4726713 -0.3644229 -0.2151133 -0.1119295 0.2779531 0.3037333 0.3224029 0.3259686 0.3301133 0.3465566 0.3528985 0.3757843 0.3859360 0.3982866 0.4100795 0.4390907 0.4583781 0.5174318 0.5407654 0.5565816 0.5622908 0.5848134 0.6230309 0.7297176 0.7349086 0.7678248 0.8208074 0.8591106 0.8663567 0.8853394 0.8877607 0.8926921 0.8942387 0.8988870 0.8990476 0.9085261 0.9109378 0.9163604 0.9189551 0.9232846 0.9295327 0.9372766 0.9748692 0.9899768 1.0125182 1.0392732 1.0478390 1.0681236 1.0806932 1.0807265 1.1470958 1.1640661 1.1669264 1.2427603 1.2916204 1.2948535 1.3003905 1.3811568 1.4177762 1.4580808 1.4746379 1.5116227 1.5569754 1.6153239 1.6780481 1.7240423 1.7467677 1.7574521 1.8058033 1.8902144 1.8911875 1.9408551 1.9844303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1763.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 986.564 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.844 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.5, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.11111 0.25000 277 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188223 -3.3180819 -3.3143082 -3.3135716 -3.3049997 -3.3039953 -1.6893369 -1.6738800 -0.7697387 -0.6862790 -0.5116075 -0.4790397 -0.4745998 -0.4732592 -0.4726754 -0.3633111 -0.2161360 -0.1115441 0.2745170 0.3069288 0.3218887 0.3249916 0.3272487 0.3463461 0.3565555 0.3799878 0.3834826 0.3965831 0.4104119 0.4399134 0.4586550 0.5181123 0.5407228 0.5565598 0.5628784 0.5872779 0.6231082 0.7248444 0.7311188 0.7696571 0.8254381 0.8555983 0.8667665 0.8850511 0.8885518 0.8943500 0.8956484 0.8991445 0.9008085 0.9089659 0.9113607 0.9156680 0.9167936 0.9224669 0.9293294 0.9416885 0.9683203 0.9922761 1.0120705 1.0305753 1.0587024 1.0680676 1.0752557 1.0844781 1.1475821 1.1555776 1.1801415 1.2307504 1.2838490 1.2922631 1.2941468 1.3851468 1.4173699 1.4602169 1.4806873 1.5129871 1.5743432 1.6537664 1.6817052 1.7207300 1.7441473 1.7513375 1.7894403 1.8854398 1.8941796 1.9347338 1.9535978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 688.296 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.687 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.11111 0.33333 278 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188222 -3.3180821 -3.3143095 -3.3135724 -3.3049990 -3.3039963 -1.6893342 -1.6738832 -0.7697092 -0.6862795 -0.5119037 -0.4786556 -0.4751498 -0.4732565 -0.4726802 -0.3621951 -0.2171648 -0.1111632 0.2715304 0.3101060 0.3214317 0.3241057 0.3244433 0.3459496 0.3608023 0.3802802 0.3840524 0.3948292 0.4106809 0.4406498 0.4589250 0.5187920 0.5406728 0.5565428 0.5634995 0.5897994 0.6231863 0.7210014 0.7275682 0.7699836 0.8303366 0.8515475 0.8674225 0.8845518 0.8905030 0.8958120 0.8966506 0.8991094 0.9019677 0.9087492 0.9126378 0.9133144 0.9163706 0.9211148 0.9287287 0.9456704 0.9621139 0.9946338 1.0134683 1.0225134 1.0629552 1.0680158 1.0755953 1.0871628 1.1460278 1.1480881 1.1964517 1.2210923 1.2692350 1.2883666 1.2894760 1.3874357 1.4163854 1.4692510 1.4864169 1.5129443 1.5986159 1.6878088 1.6960088 1.7148482 1.7373402 1.7426670 1.7684279 1.8741037 1.8977146 1.9289051 1.9357198 1.9952413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5158.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1692.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 650.575 Mflops Seclr4(Backtransform (CPU)) : 0.100 232.040 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.11111 0.41667 279 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188230 -3.3180819 -3.3143094 -3.3135725 -3.3049989 -3.3039977 -1.6893322 -1.6738854 -0.7696875 -0.6862791 -0.5121198 -0.4782842 -0.4756397 -0.4732547 -0.4726840 -0.3613748 -0.2179219 -0.1108865 0.2695295 0.3128367 0.3211453 0.3220286 0.3234784 0.3455706 0.3650497 0.3767299 0.3872784 0.3932139 0.4108549 0.4411453 0.4591284 0.5192987 0.5406343 0.5565314 0.5639768 0.5916720 0.6232387 0.7186898 0.7250937 0.7694435 0.8351478 0.8473193 0.8681360 0.8842955 0.8929888 0.8971066 0.8974108 0.8993833 0.9024294 0.9068803 0.9123785 0.9145697 0.9159372 0.9194883 0.9282212 0.9491123 0.9571519 0.9976385 1.0155023 1.0159831 1.0583801 1.0740824 1.0777127 1.0887329 1.1380723 1.1484589 1.2145421 1.2147347 1.2521830 1.2843011 1.2865196 1.3879173 1.4167263 1.4772104 1.4904634 1.5123078 1.6306969 1.6962454 1.7006829 1.7197884 1.7274623 1.7351578 1.7696562 1.8440561 1.9012522 1.9212521 1.9432341 1.9785354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 782.326 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.687 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.6, HORB = 0.0, DIAG = 2.7 K= 0.11111 0.11111 0.50000 280 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3188219 -3.3180813 -3.3143096 -3.3135725 -3.3049992 -3.3039970 -1.6893314 -1.6738862 -0.7696797 -0.6862777 -0.5121988 -0.4781105 -0.4758562 -0.4732538 -0.4726854 -0.3610732 -0.2181998 -0.1107855 0.2688288 0.3141417 0.3208554 0.3210547 0.3232517 0.3454189 0.3675012 0.3745223 0.3887927 0.3922720 0.4109160 0.4413169 0.4591971 0.5194877 0.5406170 0.5565346 0.5641554 0.5923618 0.6232666 0.7179463 0.7242068 0.7691036 0.8380100 0.8447501 0.8684207 0.8842755 0.8944098 0.8977248 0.8979127 0.8996787 0.9024623 0.9054416 0.9121779 0.9157083 0.9162629 0.9182004 0.9280565 0.9514154 0.9542506 0.9994649 1.0131080 1.0164570 1.0566363 1.0765421 1.0784139 1.0893076 1.1348565 1.1486192 1.2124979 1.2312934 1.2357924 1.2828465 1.2853615 1.3878073 1.4171332 1.4802602 1.4919457 1.5119966 1.6639863 1.6716423 1.7021933 1.7138641 1.7208231 1.7430799 1.8025729 1.8048210 1.9027940 1.9207280 1.9514642 1.9669973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.2 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) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1612.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 784.038 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.750 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.11111 0.14815 0.00000 281 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188320 -3.3178601 -3.3145378 -3.3135708 -3.3049770 -3.3040158 -1.6885834 -1.6738501 -0.7705499 -0.6941837 -0.5122407 -0.4829412 -0.4738890 -0.4733832 -0.4642909 -0.3620795 -0.2112741 -0.1122394 0.2867827 0.2974534 0.3249222 0.3261658 0.3353694 0.3464964 0.3513170 0.3738841 0.3833454 0.3995673 0.4127071 0.4343579 0.4598969 0.5162099 0.5375294 0.5510782 0.5549078 0.5822611 0.6261485 0.7259005 0.7334831 0.7561258 0.8241619 0.8634775 0.8690729 0.8854869 0.8886538 0.8894509 0.8929415 0.8967909 0.8985841 0.9094588 0.9109790 0.9158819 0.9221242 0.9236836 0.9324747 0.9378951 0.9879741 0.9942910 1.0248718 1.0287824 1.0526066 1.0637793 1.0650714 1.0857934 1.1507293 1.1618887 1.1818080 1.2684264 1.2761579 1.3011228 1.3110292 1.3639175 1.4161801 1.4593857 1.4820824 1.5057870 1.5439450 1.5936512 1.6776842 1.7304082 1.7481112 1.7832029 1.8281323 1.8848312 1.8968746 1.9588996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 772.878 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.810 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.11111 0.14815 0.08333 282 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188318 -3.3178596 -3.3145379 -3.3135706 -3.3049751 -3.3040171 -1.6885829 -1.6738509 -0.7705438 -0.6941824 -0.5123270 -0.4828432 -0.4738949 -0.4734815 -0.4642899 -0.3618552 -0.2114763 -0.1121722 0.2854457 0.2988102 0.3245765 0.3263336 0.3344634 0.3462270 0.3516822 0.3752331 0.3829909 0.3991916 0.4128409 0.4345846 0.4599393 0.5163352 0.5375187 0.5510902 0.5550654 0.5827678 0.6261775 0.7246472 0.7324624 0.7574579 0.8252314 0.8632113 0.8681368 0.8856392 0.8884195 0.8902323 0.8935486 0.8974900 0.8986074 0.9093445 0.9111523 0.9157643 0.9213590 0.9235646 0.9324318 0.9391792 0.9857436 0.9949937 1.0178520 1.0378633 1.0523069 1.0599607 1.0680680 1.0849905 1.1498799 1.1655540 1.1789331 1.2565094 1.2871222 1.2994113 1.3097059 1.3652320 1.4158743 1.4555744 1.4779332 1.5123773 1.5535950 1.5982789 1.6780613 1.7303288 1.7482723 1.7817898 1.8274938 1.8857085 1.8934853 1.9531225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1653.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 779.440 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.248 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.11111 0.14815 0.16667 283 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188318 -3.3178597 -3.3145382 -3.3135710 -3.3049741 -3.3040181 -1.6885812 -1.6738529 -0.7705272 -0.6941827 -0.5125623 -0.4825671 -0.4739389 -0.4737327 -0.4642880 -0.3612416 -0.2120303 -0.1119893 0.2826058 0.3017914 0.3239821 0.3264242 0.3321473 0.3453195 0.3529881 0.3786208 0.3819685 0.3982096 0.4131626 0.4351754 0.4600531 0.5166912 0.5374784 0.5510995 0.5555005 0.5841257 0.6262559 0.7217664 0.7299772 0.7601802 0.8280653 0.8624683 0.8655917 0.8860163 0.8879736 0.8917745 0.8946648 0.8985628 0.8988829 0.9093366 0.9113540 0.9156420 0.9192404 0.9231107 0.9321771 0.9423416 0.9802544 0.9960994 1.0125527 1.0436824 1.0541579 1.0586686 1.0680656 1.0844253 1.1484319 1.1702792 1.1754235 1.2429014 1.2923478 1.2973491 1.3073981 1.3682836 1.4147018 1.4497708 1.4783874 1.5179129 1.5748807 1.6157603 1.6794386 1.7285541 1.7489552 1.7781999 1.8228491 1.8841474 1.8890774 1.9418522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 752.212 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.400 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.11111 0.14815 0.25000 284 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188311 -3.3178593 -3.3145376 -3.3135709 -3.3049741 -3.3040192 -1.6885786 -1.6738558 -0.7705038 -0.6941802 -0.5128804 -0.4821666 -0.4742414 -0.4738579 -0.4642839 -0.3604005 -0.2127906 -0.1117408 0.2795688 0.3053474 0.3235074 0.3261316 0.3291510 0.3440290 0.3550993 0.3804064 0.3827876 0.3969182 0.4135443 0.4359071 0.4602142 0.5171829 0.5374328 0.5511094 0.5561394 0.5859501 0.6263661 0.7188283 0.7269941 0.7624166 0.8323052 0.8606911 0.8635037 0.8857989 0.8882604 0.8934263 0.8958561 0.8986956 0.9006070 0.9093964 0.9119878 0.9156804 0.9163404 0.9224428 0.9314938 0.9463777 0.9736756 0.9978718 1.0101943 1.0383916 1.0595147 1.0633027 1.0660146 1.0861625 1.1466623 1.1595459 1.1879662 1.2314570 1.2834284 1.2960841 1.3075510 1.3714169 1.4124802 1.4524098 1.4821742 1.5204623 1.5962823 1.6488825 1.6832156 1.7236075 1.7489360 1.7734695 1.8077322 1.8763818 1.8928010 1.9333637 1.9676234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1637.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 779.731 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.337 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.11111 0.14815 0.33333 285 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188311 -3.3178589 -3.3145385 -3.3135716 -3.3049733 -3.3040203 -1.6885760 -1.6738587 -0.7704795 -0.6941795 -0.5131959 -0.4817297 -0.4746864 -0.4738780 -0.4642806 -0.3595565 -0.2135549 -0.1114946 0.2769939 0.3091115 0.3232407 0.3249367 0.3265216 0.3427709 0.3575194 0.3785525 0.3867472 0.3955366 0.4138775 0.4365590 0.4603701 0.5176807 0.5373761 0.5511155 0.5568226 0.5877363 0.6264765 0.7167590 0.7243324 0.7633101 0.8370599 0.8569688 0.8630581 0.8853253 0.8894503 0.8948766 0.8967947 0.8986880 0.9017514 0.9086679 0.9133445 0.9140320 0.9155704 0.9214085 0.9303730 0.9505426 0.9675560 0.9992706 1.0101275 1.0316392 1.0574715 1.0651202 1.0738592 1.0892615 1.1415817 1.1505392 1.2030786 1.2228893 1.2706029 1.2918659 1.3067855 1.3735258 1.4108074 1.4617008 1.4854136 1.5217615 1.6208011 1.6857863 1.6937912 1.7170431 1.7435527 1.7648670 1.7865011 1.8671734 1.8975556 1.9286700 1.9395622 1.9948693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 842.180 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.897 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.11111 0.14815 0.41667 286 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188304 -3.3178592 -3.3145384 -3.3135720 -3.3049731 -3.3040205 -1.6885740 -1.6738608 -0.7704619 -0.6941788 -0.5134244 -0.4813775 -0.4750517 -0.4738863 -0.4642786 -0.3589360 -0.2141170 -0.1113154 0.2752831 0.3128143 0.3217487 0.3233782 0.3256231 0.3418689 0.3595993 0.3768832 0.3899522 0.3940912 0.4141037 0.4369935 0.4604855 0.5180507 0.5373337 0.5511194 0.5573535 0.5890044 0.6265602 0.7156744 0.7226188 0.7631626 0.8420660 0.8526264 0.8633311 0.8850706 0.8910994 0.8962468 0.8975905 0.8987266 0.9019763 0.9061687 0.9136094 0.9145977 0.9161276 0.9200616 0.9291643 0.9544457 0.9624960 1.0004542 1.0117825 1.0258340 1.0543265 1.0680487 1.0800437 1.0926451 1.1319323 1.1480688 1.2144090 1.2226841 1.2553264 1.2884044 1.3052520 1.3744458 1.4104657 1.4713777 1.4860761 1.5225886 1.6516718 1.6962872 1.7114478 1.7236660 1.7305878 1.7465144 1.7833775 1.8445409 1.9020892 1.9165769 1.9411518 1.9768126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4000.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1612.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 966.484 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.535 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.11111 0.14815 0.50000 287 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188311 -3.3178594 -3.3145390 -3.3135721 -3.3049736 -3.3040214 -1.6885733 -1.6738617 -0.7704557 -0.6941784 -0.5135077 -0.4812397 -0.4751953 -0.4738885 -0.4642777 -0.3587088 -0.2143235 -0.1112502 0.2746843 0.3151457 0.3195955 0.3233766 0.3253552 0.3415383 0.3604658 0.3761663 0.3920504 0.3926090 0.4141812 0.4371422 0.4605321 0.5181861 0.5373196 0.5511171 0.5575512 0.5894561 0.6265887 0.7153510 0.7220537 0.7629337 0.8456978 0.8492018 0.8634832 0.8848052 0.8918519 0.8968058 0.8980041 0.8983943 0.9019850 0.9046403 0.9137264 0.9146640 0.9174695 0.9187583 0.9285274 0.9576929 0.9587121 1.0010081 1.0130818 1.0231095 1.0531005 1.0693512 1.0823169 1.0943692 1.1271765 1.1475614 1.2137040 1.2375941 1.2396381 1.2870821 1.3045464 1.3745908 1.4105381 1.4762067 1.4849988 1.5229128 1.6838477 1.6920576 1.7007415 1.7096669 1.7381550 1.7491962 1.7934166 1.8211387 1.9040377 1.9132031 1.9491356 1.9643142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1035.846 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.750 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.18519 0.00000 288 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188057 -3.3176159 -3.3147905 -3.3136065 -3.3049426 -3.3040464 -1.6876501 -1.6738493 -0.7714294 -0.7031761 -0.5122663 -0.4865582 -0.4748658 -0.4732114 -0.4553009 -0.3592196 -0.2073858 -0.1122714 0.2915570 0.2949478 0.3226566 0.3301679 0.3379525 0.3467217 0.3525769 0.3746842 0.3799068 0.3997127 0.4162332 0.4306885 0.4617766 0.5147496 0.5333703 0.5450425 0.5484960 0.5815856 0.6305864 0.7118201 0.7291318 0.7498636 0.8307972 0.8630097 0.8733363 0.8861310 0.8878761 0.8887440 0.8932054 0.8950508 0.8988224 0.9101588 0.9111494 0.9151228 0.9195249 0.9245276 0.9370701 0.9447769 0.9904767 1.0009119 1.0255662 1.0266873 1.0485504 1.0529364 1.0739408 1.0926296 1.1542527 1.1677101 1.1943328 1.2709417 1.2750475 1.2960495 1.3140547 1.3549339 1.4174813 1.4472851 1.4911221 1.5051780 1.5570376 1.6093066 1.6832545 1.7052894 1.7727548 1.8119227 1.8397036 1.8834033 1.9017828 1.9635406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1071.927 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.351 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.18519 0.08333 289 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188054 -3.3176151 -3.3147910 -3.3136070 -3.3049430 -3.3040473 -1.6876498 -1.6738500 -0.7714262 -0.7031762 -0.5123540 -0.4864439 -0.4748674 -0.4733010 -0.4552978 -0.3590665 -0.2075134 -0.1122428 0.2899574 0.2966892 0.3227817 0.3301210 0.3371334 0.3460978 0.3523376 0.3760862 0.3798994 0.3994156 0.4164182 0.4308414 0.4618110 0.5148308 0.5333557 0.5450982 0.5485944 0.5818951 0.6306469 0.7110591 0.7288702 0.7507455 0.8315396 0.8625031 0.8724815 0.8860598 0.8876770 0.8894363 0.8937479 0.8958395 0.8988349 0.9099209 0.9113618 0.9149304 0.9191757 0.9241347 0.9366652 0.9459233 0.9882567 1.0020854 1.0163842 1.0362742 1.0479929 1.0535616 1.0740304 1.0916877 1.1523102 1.1716069 1.1910468 1.2560816 1.2885065 1.2961538 1.3136583 1.3558147 1.4159858 1.4450208 1.4832935 1.5177963 1.5645691 1.6119470 1.6823991 1.7076053 1.7723472 1.8103725 1.8397518 1.8843085 1.8970933 1.9580200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1046.639 Mflops Seclr4(Backtransform (CPU)) : 0.090 247.080 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.18519 0.16667 290 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188046 -3.3176151 -3.3147910 -3.3136068 -3.3049418 -3.3040477 -1.6876481 -1.6738519 -0.7714136 -0.7031751 -0.5125915 -0.4861268 -0.4748710 -0.4735508 -0.4552895 -0.3586472 -0.2078625 -0.1121645 0.2874731 0.2996858 0.3231530 0.3298985 0.3348295 0.3443095 0.3524079 0.3779872 0.3811757 0.3986635 0.4168936 0.4312354 0.4619062 0.5150736 0.5333225 0.5452353 0.5488941 0.5827181 0.6308085 0.7094095 0.7280696 0.7528269 0.8337711 0.8613264 0.8703009 0.8862702 0.8874778 0.8908378 0.8945588 0.8978896 0.8989641 0.9095642 0.9118417 0.9149932 0.9178506 0.9232804 0.9357102 0.9487975 0.9833565 1.0037654 1.0100528 1.0402222 1.0493751 1.0569628 1.0740475 1.0901967 1.1489058 1.1758695 1.1865922 1.2414540 1.2893220 1.3012541 1.3159803 1.3575602 1.4124675 1.4424731 1.4799609 1.5287888 1.5877620 1.6214921 1.6817321 1.7121243 1.7714569 1.8059840 1.8374946 1.8826605 1.8890253 1.9465362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1788.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 983.662 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.400 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.18519 0.25000 291 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188051 -3.3176151 -3.3147905 -3.3136064 -3.3049419 -3.3040492 -1.6876457 -1.6738545 -0.7713962 -0.7031756 -0.5129110 -0.4856824 -0.4748755 -0.4739097 -0.4552785 -0.3580736 -0.2083416 -0.1120581 0.2850958 0.3031533 0.3237404 0.3290687 0.3316135 0.3423869 0.3529475 0.3778219 0.3847826 0.3977747 0.4174845 0.4317056 0.4620401 0.5154066 0.5332738 0.5453814 0.5493793 0.5837575 0.6310288 0.7078954 0.7269577 0.7549704 0.8370556 0.8596162 0.8674789 0.8860084 0.8875052 0.8924428 0.8955149 0.8990547 0.8998610 0.9091255 0.9125333 0.9150062 0.9162554 0.9222162 0.9341349 0.9524883 0.9776346 1.0009425 1.0108856 1.0370265 1.0517337 1.0631366 1.0744437 1.0907102 1.1447593 1.1656880 1.1960022 1.2297865 1.2824479 1.3002594 1.3224538 1.3588090 1.4095032 1.4455937 1.4808056 1.5337665 1.6160073 1.6436890 1.6832999 1.7156637 1.7694095 1.7994206 1.8253022 1.8705334 1.8932417 1.9355454 1.9797161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1701.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 760.344 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.991 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.11111 0.18519 0.33333 292 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188045 -3.3176148 -3.3147908 -3.3136068 -3.3049415 -3.3040497 -1.6876433 -1.6738573 -0.7713781 -0.7031765 -0.5132252 -0.4852210 -0.4748766 -0.4742939 -0.4552675 -0.3574985 -0.2088230 -0.1119522 0.2831326 0.3070677 0.3243965 0.3259205 0.3297117 0.3410820 0.3535265 0.3773241 0.3880058 0.3971333 0.4180278 0.4321002 0.4621786 0.5157489 0.5332133 0.5454834 0.5499495 0.5846953 0.6312565 0.7070507 0.7260529 0.7562735 0.8408214 0.8572973 0.8650057 0.8856412 0.8880108 0.8938594 0.8964750 0.8990881 0.9010779 0.9075189 0.9133075 0.9145904 0.9164343 0.9212481 0.9320302 0.9563869 0.9723597 0.9976592 1.0142317 1.0327195 1.0535112 1.0646359 1.0787285 1.0942253 1.1375375 1.1547976 1.2076774 1.2231002 1.2720966 1.2970851 1.3255485 1.3597292 1.4080827 1.4542411 1.4814836 1.5366994 1.6410948 1.6768884 1.6899541 1.7180789 1.7623000 1.7901325 1.8028749 1.8624895 1.8991092 1.9263767 1.9490437 1.9926939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1684.457 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 733.132 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.080 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.11111 0.18519 0.41667 293 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188045 -3.3176155 -3.3147902 -3.3136073 -3.3049414 -3.3040508 -1.6876414 -1.6738593 -0.7713646 -0.7031776 -0.5134515 -0.4848693 -0.4748662 -0.4746034 -0.4552594 -0.3570765 -0.2091770 -0.1118749 0.2818335 0.3114027 0.3210069 0.3253557 0.3288292 0.3403933 0.3539276 0.3769631 0.3898648 0.3969815 0.4184008 0.4323442 0.4622784 0.5160025 0.5331747 0.5455383 0.5504105 0.5853054 0.6314164 0.7067481 0.7256627 0.7566057 0.8447861 0.8544822 0.8636538 0.8854061 0.8885153 0.8950879 0.8971753 0.8989941 0.9011977 0.9052005 0.9135500 0.9149410 0.9180897 0.9205245 0.9297699 0.9600209 0.9678851 0.9958603 1.0177978 1.0287792 1.0546206 1.0639721 1.0837403 1.1003056 1.1258332 1.1496472 1.2101505 1.2302101 1.2592158 1.2944072 1.3258336 1.3605212 1.4076166 1.4646348 1.4793679 1.5388404 1.6673291 1.6891403 1.7160716 1.7265218 1.7418594 1.7717246 1.7928574 1.8504956 1.9043924 1.9126311 1.9424993 1.9746880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 639.381 Mflops Seclr4(Backtransform (CPU)) : 0.070 325.702 Mflops TIME HAMILT (CPU) = 2.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.18519 0.50000 294 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188043 -3.3176148 -3.3147901 -3.3136073 -3.3049411 -3.3040504 -1.6876408 -1.6738600 -0.7713599 -0.7031758 -0.5135336 -0.4847367 -0.4748412 -0.4747417 -0.4552556 -0.3569218 -0.2093067 -0.1118464 0.2813785 0.3156500 0.3165899 0.3257341 0.3284254 0.3401826 0.3540703 0.3768381 0.3904003 0.3970359 0.4185341 0.4324236 0.4623190 0.5160981 0.5331593 0.5455566 0.5505922 0.5855117 0.6314748 0.7066957 0.7256013 0.7565821 0.8473015 0.8524491 0.8632938 0.8852620 0.8887367 0.8959033 0.8976446 0.8988207 0.9011890 0.9042350 0.9136076 0.9150466 0.9195451 0.9198955 0.9285958 0.9626384 0.9649495 0.9954096 1.0198541 1.0268180 1.0547973 1.0638812 1.0857488 1.1058755 1.1175272 1.1483556 1.2090510 1.2437874 1.2456111 1.2933617 1.3256747 1.3608067 1.4075321 1.4735632 1.4735701 1.5397126 1.6799216 1.7092869 1.7096855 1.7210165 1.7496511 1.7594499 1.7881484 1.8414744 1.9065852 1.9070344 1.9472413 1.9634367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 634.614 Mflops Seclr4(Backtransform (CPU)) : 0.050 444.744 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.22222 0.00000 295 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187442 -3.3173517 -3.3150628 -3.3136783 -3.3049037 -3.3040820 -1.6865719 -1.6738913 -0.7723567 -0.7127137 -0.5112947 -0.4898211 -0.4758438 -0.4732561 -0.4465346 -0.3574978 -0.2023305 -0.1125433 0.2923525 0.2947251 0.3218125 0.3346858 0.3412153 0.3474932 0.3530013 0.3715538 0.3799464 0.4011223 0.4193827 0.4280344 0.4636976 0.5120216 0.5284529 0.5392845 0.5429422 0.5799595 0.6357589 0.6991594 0.7239349 0.7435085 0.8354277 0.8649525 0.8760825 0.8850643 0.8868350 0.8897538 0.8924487 0.8940667 0.8994975 0.9103795 0.9116045 0.9144104 0.9179244 0.9252378 0.9418549 0.9511443 0.9888088 1.0047846 1.0238629 1.0243542 1.0345367 1.0567995 1.0865923 1.1026313 1.1605595 1.1693219 1.2120724 1.2704768 1.2757293 1.2887513 1.3170198 1.3498400 1.4182054 1.4365754 1.4997909 1.5052802 1.5725581 1.6257412 1.6786827 1.6925193 1.7947196 1.8446082 1.8543091 1.8846626 1.9058052 1.9698514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1607.314 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.935 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.22222 0.08333 296 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187441 -3.3173518 -3.3150630 -3.3136780 -3.3049045 -3.3040829 -1.6865715 -1.6738919 -0.7723548 -0.7127130 -0.5113796 -0.4896976 -0.4758435 -0.4733291 -0.4465355 -0.3574077 -0.2023867 -0.1125488 0.2916490 0.2956838 0.3221128 0.3345492 0.3405097 0.3463878 0.3524038 0.3729560 0.3803714 0.4008801 0.4196929 0.4280490 0.4637440 0.5120812 0.5284415 0.5393751 0.5429737 0.5800557 0.6358648 0.6988671 0.7242636 0.7440144 0.8358748 0.8645376 0.8753770 0.8852496 0.8865148 0.8898603 0.8926605 0.8953074 0.8995809 0.9100412 0.9117294 0.9141683 0.9178103 0.9249984 0.9411652 0.9521856 0.9870948 1.0063386 1.0153471 1.0288706 1.0389649 1.0570797 1.0858657 1.1023167 1.1559989 1.1747002 1.2081677 1.2551964 1.2838268 1.2963294 1.3172582 1.3502020 1.4159982 1.4360977 1.4887015 1.5226907 1.5771574 1.6275209 1.6766638 1.6973065 1.7942443 1.8417339 1.8547636 1.8858599 1.9007012 1.9651264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1579.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 858.099 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.966 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.11111 0.22222 0.16667 297 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187433 -3.3173522 -3.3150631 -3.3136781 -3.3049034 -3.3040837 -1.6865700 -1.6738936 -0.7723465 -0.7127140 -0.5116085 -0.4893592 -0.4758428 -0.4735331 -0.4465388 -0.3571614 -0.2025407 -0.1125638 0.2904166 0.2977413 0.3229749 0.3339242 0.3381188 0.3438494 0.3519691 0.3749656 0.3821820 0.4003567 0.4205072 0.4280437 0.4638689 0.5122585 0.5284047 0.5396190 0.5430912 0.5802830 0.6361515 0.6983492 0.7249641 0.7454142 0.8370978 0.8631392 0.8734534 0.8856202 0.8862643 0.8905712 0.8932172 0.8975558 0.8997172 0.9093329 0.9121911 0.9142667 0.9172998 0.9239017 0.9395252 0.9548695 0.9833595 1.0049857 1.0118711 1.0290534 1.0465106 1.0590300 1.0849973 1.1010911 1.1498995 1.1797743 1.2012965 1.2395510 1.2844605 1.3056947 1.3223859 1.3510442 1.4119066 1.4361958 1.4828948 1.5395444 1.5948362 1.6330777 1.6752076 1.7066678 1.7928795 1.8338772 1.8539643 1.8862103 1.8901786 1.9539323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 801.058 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.11111 0.22222 0.25000 298 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187431 -3.3173518 -3.3150628 -3.3136773 -3.3049033 -3.3040847 -1.6865677 -1.6738961 -0.7723349 -0.7127160 -0.5119135 -0.4888934 -0.4758391 -0.4738262 -0.4465428 -0.3568246 -0.2027520 -0.1125842 0.2891358 0.3005808 0.3242627 0.3312035 0.3352439 0.3421874 0.3517541 0.3758547 0.3849836 0.4000549 0.4215784 0.4279159 0.4640501 0.5125140 0.5283534 0.5399114 0.5433295 0.5804958 0.6365416 0.6981488 0.7256987 0.7472424 0.8386551 0.8613098 0.8710306 0.8859779 0.8860297 0.8917170 0.8943131 0.8993769 0.9000371 0.9082797 0.9127974 0.9150202 0.9163252 0.9225962 0.9372740 0.9581681 0.9791751 0.9988288 1.0157698 1.0284645 1.0491418 1.0651415 1.0856608 1.0991499 1.1441265 1.1722290 1.2037311 1.2284114 1.2811493 1.3054960 1.3329873 1.3511926 1.4098319 1.4394152 1.4810745 1.5478750 1.6263677 1.6431943 1.6776281 1.7168097 1.7902441 1.8215172 1.8442316 1.8725545 1.8961191 1.9405131 1.9826231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 810.603 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.11111 0.22222 0.33333 299 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187436 -3.3173523 -3.3150626 -3.3136779 -3.3049031 -3.3040855 -1.6865655 -1.6738985 -0.7723227 -0.7127196 -0.5122109 -0.4884215 -0.4758319 -0.4741384 -0.4465468 -0.3564879 -0.2029644 -0.1126049 0.2880075 0.3042128 0.3248700 0.3266510 0.3338689 0.3414755 0.3513441 0.3763185 0.3869575 0.4004605 0.4226414 0.4276145 0.4642285 0.5127739 0.5282959 0.5401333 0.5436649 0.5805923 0.6369284 0.6983966 0.7264527 0.7487834 0.8401622 0.8596107 0.8686031 0.8855924 0.8860027 0.8929372 0.8953668 0.8996094 0.9004789 0.9064873 0.9126449 0.9154307 0.9174099 0.9213944 0.9344076 0.9612150 0.9753221 0.9941041 1.0196048 1.0279169 1.0493005 1.0722247 1.0870526 1.0984919 1.1369728 1.1598997 1.2061421 1.2278968 1.2739498 1.3034852 1.3405959 1.3499250 1.4097661 1.4469003 1.4796344 1.5520452 1.6510789 1.6682893 1.6866866 1.7261891 1.7822337 1.8054094 1.8220667 1.8681010 1.9030795 1.9261281 1.9542107 1.9866973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1643.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 734.291 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.544 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.11111 0.22222 0.41667 300 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187442 -3.3173526 -3.3150622 -3.3136780 -3.3049026 -3.3040867 -1.6865638 -1.6739004 -0.7723137 -0.7127222 -0.5124237 -0.4880707 -0.4758216 -0.4743825 -0.4465493 -0.3562411 -0.2031205 -0.1126200 0.2872279 0.3086202 0.3194473 0.3276399 0.3327534 0.3412396 0.3508604 0.3767097 0.3876445 0.4013213 0.4234719 0.4272298 0.4643644 0.5129704 0.5282532 0.5402586 0.5439730 0.5805883 0.6372071 0.6988100 0.7271969 0.7496091 0.8413662 0.8584485 0.8668281 0.8854308 0.8858218 0.8941139 0.8962451 0.8995088 0.9004547 0.9046338 0.9125987 0.9155372 0.9198552 0.9208843 0.9312095 0.9634062 0.9725280 0.9915719 1.0219740 1.0281919 1.0495191 1.0774859 1.0863928 1.1026715 1.1264355 1.1525417 1.2029669 1.2382198 1.2637802 1.3018185 1.3447067 1.3482503 1.4099720 1.4565294 1.4763413 1.5547087 1.6601738 1.6993364 1.7120423 1.7345741 1.7599234 1.7851584 1.8065532 1.8659605 1.9059428 1.9121525 1.9433322 1.9728957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 709.829 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.11111 0.22222 0.50000 301 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187440 -3.3173528 -3.3150625 -3.3136784 -3.3049019 -3.3040867 -1.6865632 -1.6739010 -0.7723103 -0.7127238 -0.5125003 -0.4879409 -0.4758162 -0.4744757 -0.4465504 -0.3561507 -0.2031777 -0.1126254 0.2869497 0.3132999 0.3142246 0.3284002 0.3321470 0.3411974 0.3506427 0.3768818 0.3877357 0.4017560 0.4238081 0.4270351 0.4644148 0.5130427 0.5282375 0.5402935 0.5441004 0.5805720 0.6373068 0.6989971 0.7275460 0.7498181 0.8418725 0.8580550 0.8661570 0.8853426 0.8858297 0.8947075 0.8968844 0.8993060 0.9004853 0.9039228 0.9124404 0.9158747 0.9202100 0.9219023 0.9295691 0.9642287 0.9715703 0.9908220 1.0225719 1.0285810 1.0497294 1.0798041 1.0851696 1.1085408 1.1180322 1.1505720 1.2013288 1.2488039 1.2538237 1.3011584 1.3463302 1.3472160 1.4100510 1.4625856 1.4728731 1.5557386 1.6628097 1.7239980 1.7314118 1.7331909 1.7449916 1.7653419 1.8024031 1.8645155 1.9003464 1.9125478 1.9428345 1.9662248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 647.988 Mflops Seclr4(Backtransform (CPU)) : 0.090 243.691 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.25926 0.00000 302 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186479 -3.3170734 -3.3153510 -3.3137832 -3.3048597 -3.3041241 -1.6853825 -1.6739975 -0.7732253 -0.7223201 -0.5095391 -0.4923538 -0.4769437 -0.4736353 -0.4380824 -0.3572523 -0.1960857 -0.1132292 0.2894774 0.2938133 0.3245328 0.3392115 0.3452265 0.3490835 0.3529645 0.3679957 0.3804446 0.4039376 0.4192842 0.4292337 0.4654504 0.5079112 0.5229709 0.5346537 0.5378448 0.5770026 0.6413154 0.6890573 0.7185556 0.7367536 0.8385807 0.8687989 0.8772609 0.8839221 0.8844990 0.8898065 0.8921746 0.8945904 0.9006153 0.9097535 0.9120218 0.9131257 0.9178166 0.9264019 0.9463460 0.9561400 0.9843567 1.0033740 1.0130503 1.0226241 1.0366241 1.0603348 1.0990559 1.1134180 1.1660318 1.1716611 1.2357202 1.2634960 1.2786778 1.2830343 1.3201448 1.3485204 1.4179255 1.4270122 1.5067815 1.5101997 1.5890189 1.6321541 1.6612656 1.7047378 1.8101095 1.8773174 1.8780191 1.8888187 1.9010521 1.9705433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6889.096 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2583.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1102.255 Mflops Seclr4(Backtransform (CPU)) : 0.060 366.260 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.25926 0.08333 303 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186479 -3.3170734 -3.3153511 -3.3137835 -3.3048594 -3.3041242 -1.6853820 -1.6739981 -0.7732234 -0.7223206 -0.5096184 -0.4922266 -0.4769437 -0.4736888 -0.4380935 -0.3572134 -0.1960813 -0.1132597 0.2893195 0.2943167 0.3248228 0.3388579 0.3447327 0.3473099 0.3526196 0.3698023 0.3807539 0.4037023 0.4195997 0.4292523 0.4655060 0.5079782 0.5229528 0.5347603 0.5378280 0.5769020 0.6414726 0.6891426 0.7191900 0.7370813 0.8387092 0.8682365 0.8767182 0.8838807 0.8846850 0.8901262 0.8915229 0.8958499 0.9005675 0.9093999 0.9120135 0.9132554 0.9176090 0.9259594 0.9453350 0.9572680 0.9833779 1.0032933 1.0113021 1.0228748 1.0403466 1.0607069 1.0961871 1.1150989 1.1590095 1.1784538 1.2285362 1.2553272 1.2748601 1.2992986 1.3203438 1.3487173 1.4157630 1.4281457 1.4962643 1.5271217 1.5915088 1.6326555 1.6631492 1.7072739 1.8093499 1.8706319 1.8808707 1.8897484 1.8978548 1.9658876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1624.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 647.669 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.902 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.25926 0.16667 304 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186481 -3.3170738 -3.3153511 -3.3137838 -3.3048596 -3.3041252 -1.6853807 -1.6739996 -0.7732197 -0.7223244 -0.5098300 -0.4918817 -0.4769436 -0.4738383 -0.4381238 -0.3571064 -0.1960689 -0.1133435 0.2889306 0.2957575 0.3256384 0.3370429 0.3423220 0.3449971 0.3525885 0.3726331 0.3819308 0.4032910 0.4203374 0.4293027 0.4656653 0.5081593 0.5229144 0.5350283 0.5377961 0.5765857 0.6419001 0.6895159 0.7208053 0.7380559 0.8389290 0.8667365 0.8753573 0.8837447 0.8849572 0.8909893 0.8911032 0.8977346 0.9007120 0.9085715 0.9124020 0.9133233 0.9169709 0.9245555 0.9431322 0.9596665 0.9810647 1.0002531 1.0110395 1.0242090 1.0469104 1.0619145 1.0919036 1.1166958 1.1508396 1.1837831 1.2155364 1.2407438 1.2798029 1.3105473 1.3239293 1.3511893 1.4132068 1.4298966 1.4895719 1.5471090 1.6021276 1.6344158 1.6689841 1.7144969 1.8069842 1.8582891 1.8785651 1.8880879 1.8956051 1.9552739 1.9961200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1722.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 991.237 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.424 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.25926 0.25000 305 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186480 -3.3170733 -3.3153510 -3.3137833 -3.3048597 -3.3041261 -1.6853786 -1.6740018 -0.7732135 -0.7223285 -0.5101095 -0.4914122 -0.4769417 -0.4740531 -0.4381635 -0.3569604 -0.1960519 -0.1134584 0.2884483 0.2980393 0.3266344 0.3324941 0.3401239 0.3442665 0.3524715 0.3743759 0.3836717 0.4033829 0.4210336 0.4293914 0.4658872 0.5084179 0.5228576 0.5353870 0.5378089 0.5760810 0.6424778 0.6902969 0.7228521 0.7395379 0.8389540 0.8649340 0.8734216 0.8834837 0.8853720 0.8915269 0.8923369 0.8992656 0.9010207 0.9073913 0.9123903 0.9146014 0.9162833 0.9234600 0.9402921 0.9619481 0.9787146 0.9955310 1.0132109 1.0268302 1.0504962 1.0654565 1.0906054 1.1154247 1.1443363 1.1780769 1.2070200 1.2334727 1.2813928 1.3113707 1.3296747 1.3576094 1.4135197 1.4330303 1.4855273 1.5597244 1.6271270 1.6375821 1.6793457 1.7246549 1.8026763 1.8393959 1.8636613 1.8843773 1.9029435 1.9416819 1.9737966 1.9980212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1756.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 915.173 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.312 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.11111 0.25926 0.33333 306 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186485 -3.3170734 -3.3153515 -3.3137831 -3.3048591 -3.3041263 -1.6853766 -1.6740040 -0.7732070 -0.7223344 -0.5103790 -0.4909437 -0.4769377 -0.4742807 -0.4382030 -0.3568149 -0.1960345 -0.1135738 0.2879891 0.3010433 0.3246343 0.3301516 0.3386791 0.3439669 0.3520121 0.3754499 0.3846876 0.4043984 0.4213054 0.4295479 0.4661168 0.5086839 0.5228016 0.5356903 0.5379030 0.5754962 0.6430475 0.6913424 0.7248400 0.7411250 0.8385666 0.8634136 0.8713370 0.8829000 0.8856015 0.8923899 0.8939147 0.9000293 0.9009435 0.9057559 0.9119655 0.9157864 0.9168136 0.9226791 0.9371634 0.9629275 0.9771275 0.9920744 1.0151945 1.0303669 1.0499603 1.0713700 1.0928843 1.1112427 1.1389975 1.1652000 1.2005120 1.2372881 1.2779234 1.3103552 1.3326085 1.3629699 1.4159060 1.4393554 1.4819068 1.5653340 1.6416742 1.6631207 1.6949344 1.7355428 1.7936123 1.8140189 1.8442147 1.8840706 1.9096308 1.9263395 1.9524523 1.9844196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 675.538 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.25926 0.41667 307 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186488 -3.3170743 -3.3153508 -3.3137833 -3.3048591 -3.3041275 -1.6853751 -1.6740056 -0.7732020 -0.7223380 -0.5105703 -0.4905999 -0.4769327 -0.4744567 -0.4382314 -0.3567083 -0.1960219 -0.1136587 0.2876584 0.3043815 0.3196395 0.3315297 0.3372527 0.3438969 0.3514573 0.3762900 0.3847170 0.4057971 0.4211472 0.4297341 0.4662865 0.5088841 0.5227584 0.5358616 0.5380372 0.5750092 0.6434577 0.6922247 0.7263672 0.7422917 0.8381489 0.8627128 0.8696348 0.8822565 0.8855760 0.8931271 0.8951745 0.9000920 0.9001389 0.9044132 0.9117069 0.9157920 0.9184961 0.9231928 0.9337459 0.9625747 0.9764291 0.9905611 1.0164099 1.0342782 1.0481116 1.0770642 1.0969937 1.1059745 1.1330033 1.1560380 1.1951057 1.2462034 1.2710131 1.3095549 1.3340782 1.3650725 1.4177965 1.4478539 1.4775272 1.5681406 1.6452680 1.7022344 1.7161304 1.7446358 1.7736476 1.7844670 1.8321844 1.8830237 1.9055338 1.9203693 1.9406741 1.9762278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1747.953 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 675.538 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.11111 0.25926 0.50000 308 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186490 -3.3170747 -3.3153505 -3.3137834 -3.3048585 -3.3041280 -1.6853745 -1.6740062 -0.7732000 -0.7223397 -0.5106391 -0.4904736 -0.4769304 -0.4745231 -0.4382416 -0.3566695 -0.1960172 -0.1136899 0.2875380 0.3063159 0.3170244 0.3324900 0.3364081 0.3438978 0.3512076 0.3766563 0.3845570 0.4064590 0.4209942 0.4298229 0.4663510 0.5089575 0.5227422 0.5359151 0.5381022 0.5748236 0.6436041 0.6925720 0.7269596 0.7427117 0.8379665 0.8624819 0.8690937 0.8819452 0.8856754 0.8933172 0.8960245 0.8994291 0.9002629 0.9037989 0.9116194 0.9159999 0.9188785 0.9243181 0.9319576 0.9622614 0.9762773 0.9902684 1.0168092 1.0362106 1.0470191 1.0797340 1.0997034 1.1030016 1.1293610 1.1533906 1.1931226 1.2523797 1.2657127 1.3092401 1.3345572 1.3654901 1.4184110 1.4526075 1.4746812 1.5691301 1.6466835 1.7303266 1.7349743 1.7501754 1.7511464 1.7610788 1.8291647 1.8817218 1.9001033 1.9217497 1.9373783 1.9738425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1765.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1110.236 Mflops Seclr4(Backtransform (CPU)) : 0.100 220.994 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.29630 0.00000 309 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185198 -3.3167846 -3.3156503 -3.3139208 -3.3048106 -3.3041704 -1.6841184 -1.6741895 -0.7739032 -0.7316127 -0.5072010 -0.4939674 -0.4782286 -0.4744499 -0.4299382 -0.3586099 -0.1887383 -0.1145395 0.2861407 0.2891318 0.3302747 0.3427412 0.3500456 0.3518032 0.3533754 0.3653706 0.3808496 0.4077695 0.4163267 0.4337391 0.4667157 0.5026780 0.5172073 0.5310647 0.5331433 0.5725046 0.6470349 0.6819909 0.7135599 0.7297932 0.8410506 0.8732663 0.8767729 0.8817730 0.8825476 0.8884197 0.8945280 0.8948701 0.9010738 0.9087773 0.9122610 0.9123600 0.9179763 0.9269520 0.9503089 0.9595031 0.9798450 0.9933753 1.0065517 1.0201756 1.0454096 1.0632695 1.1101671 1.1229798 1.1596108 1.1872358 1.2501988 1.2635933 1.2806879 1.2840893 1.3231999 1.3504307 1.4173146 1.4179626 1.5087124 1.5238545 1.6045521 1.6122779 1.6695818 1.7185885 1.8198574 1.8812575 1.8909703 1.9069795 1.9117296 1.9589700 1.9999891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1694.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 950.220 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.101 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.29630 0.08333 310 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185197 -3.3167845 -3.3156506 -3.3139218 -3.3048105 -3.3041709 -1.6841179 -1.6741900 -0.7739026 -0.7316153 -0.5072728 -0.4938416 -0.4782299 -0.4744828 -0.4299624 -0.3586087 -0.1886876 -0.1145828 0.2855273 0.2899760 0.3305648 0.3418619 0.3492263 0.3502764 0.3538135 0.3673834 0.3809029 0.4073257 0.4166887 0.4338882 0.4667580 0.5027582 0.5171894 0.5311545 0.5331008 0.5722663 0.6472380 0.6822893 0.7142345 0.7300880 0.8409412 0.8723099 0.8767029 0.8813583 0.8828396 0.8887739 0.8929848 0.8965554 0.9010845 0.9085473 0.9121818 0.9123223 0.9176773 0.9266383 0.9487129 0.9607428 0.9792223 0.9947222 1.0038697 1.0226373 1.0463618 1.0639256 1.1056392 1.1261547 1.1561653 1.1895985 1.2379445 1.2619269 1.2731735 1.3028364 1.3229475 1.3508968 1.4146032 1.4214906 1.5049380 1.5332073 1.6058189 1.6135894 1.6714218 1.7205075 1.8184886 1.8767048 1.8933199 1.9034655 1.9130813 1.9531816 1.9983045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1704.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 801.163 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.192 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.11111 0.29630 0.16667 311 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185199 -3.3167839 -3.3156509 -3.3139218 -3.3048107 -3.3041715 -1.6841168 -1.6741914 -0.7739024 -0.7316201 -0.5074622 -0.4935019 -0.4782330 -0.4745748 -0.4300283 -0.3586048 -0.1885485 -0.1147023 0.2845607 0.2916068 0.3313782 0.3387990 0.3471113 0.3489671 0.3544856 0.3707634 0.3812287 0.4065409 0.4173256 0.4343260 0.4668904 0.5029733 0.5171513 0.5313991 0.5329966 0.5715894 0.6477936 0.6831822 0.7160695 0.7309688 0.8405596 0.8702431 0.8761735 0.8809500 0.8833704 0.8896457 0.8920230 0.8982245 0.9015127 0.9078413 0.9119317 0.9128032 0.9171484 0.9257687 0.9456490 0.9625311 0.9786084 0.9950946 1.0020724 1.0265104 1.0488705 1.0655580 1.0987820 1.1300503 1.1492218 1.1913093 1.2202434 1.2475735 1.2833529 1.3151109 1.3227602 1.3564902 1.4148390 1.4241437 1.4999313 1.5513836 1.6117430 1.6170802 1.6773533 1.7261861 1.8144642 1.8650470 1.8934363 1.8986906 1.9144131 1.9421473 1.9878059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1691.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 776.868 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.105 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.11111 0.29630 0.25000 312 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185204 -3.3167846 -3.3156510 -3.3139217 -3.3048109 -3.3041718 -1.6841150 -1.6741933 -0.7739006 -0.7316283 -0.5077088 -0.4930439 -0.4782370 -0.4747081 -0.4301185 -0.3585996 -0.1883576 -0.1148668 0.2838016 0.2933578 0.3321485 0.3347728 0.3454772 0.3482845 0.3547857 0.3732170 0.3818639 0.4063871 0.4175300 0.4349664 0.4670818 0.5032815 0.5170972 0.5317547 0.5328663 0.5706310 0.6485386 0.6845090 0.7185566 0.7322786 0.8397188 0.8681932 0.8748283 0.8804552 0.8839443 0.8912473 0.8918343 0.8991084 0.9016938 0.9067802 0.9115786 0.9138530 0.9163656 0.9248711 0.9425686 0.9626297 0.9790831 0.9921300 1.0051033 1.0297553 1.0511354 1.0677666 1.0947727 1.1305992 1.1432579 1.1836361 1.2059558 1.2430259 1.2887056 1.3173755 1.3225794 1.3684599 1.4184488 1.4269072 1.4949410 1.5671914 1.6217367 1.6286350 1.6879836 1.7344402 1.8078788 1.8464650 1.8779929 1.9025989 1.9146430 1.9342856 1.9685042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1742.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1483.232 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.29630 0.33333 313 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185205 -3.3167844 -3.3156512 -3.3139219 -3.3048100 -3.3041724 -1.6841132 -1.6741952 -0.7738995 -0.7316346 -0.5079434 -0.4925911 -0.4782396 -0.4748500 -0.4302066 -0.3585952 -0.1881651 -0.1150325 0.2833350 0.2949428 0.3292493 0.3350315 0.3439209 0.3480154 0.3546471 0.3747744 0.3821311 0.4074536 0.4169274 0.4356600 0.4672846 0.5035911 0.5170426 0.5321052 0.5327749 0.5696266 0.6492707 0.6859269 0.7210642 0.7337631 0.8385628 0.8666577 0.8732275 0.8796692 0.8843854 0.8921356 0.8932529 0.8999349 0.9014892 0.9054781 0.9111541 0.9153707 0.9159049 0.9247424 0.9396617 0.9609703 0.9796256 0.9908586 1.0084520 1.0331041 1.0512609 1.0704131 1.0950342 1.1260109 1.1409534 1.1696710 1.1961916 1.2466293 1.2882914 1.3172672 1.3226993 1.3778306 1.4235777 1.4327655 1.4892602 1.5749651 1.6269261 1.6585571 1.7036691 1.7436606 1.7969676 1.8201466 1.8625574 1.8969581 1.9185602 1.9304675 1.9510655 1.9901524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 876.560 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.11111 0.29630 0.41667 314 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185208 -3.3167848 -3.3156513 -3.3139211 -3.3048100 -3.3041737 -1.6841119 -1.6741965 -0.7738981 -0.7316397 -0.5081082 -0.4922617 -0.4782404 -0.4749601 -0.4302704 -0.3585921 -0.1880236 -0.1151549 0.2831106 0.2960904 0.3262636 0.3368506 0.3422197 0.3479803 0.3543287 0.3759515 0.3816963 0.4094422 0.4155687 0.4362007 0.4674427 0.5038189 0.5170027 0.5322991 0.5327815 0.5688588 0.6498018 0.6870140 0.7229267 0.7349622 0.8375304 0.8658519 0.8719238 0.8788741 0.8845236 0.8924972 0.8949765 0.8999511 0.9010005 0.9044055 0.9107496 0.9156509 0.9166545 0.9257218 0.9368889 0.9590244 0.9792530 0.9916309 1.0108069 1.0366605 1.0494259 1.0729702 1.0981275 1.1194541 1.1397078 1.1590016 1.1899245 1.2524780 1.2845697 1.3171395 1.3233376 1.3816787 1.4272913 1.4415108 1.4830249 1.5780314 1.6311605 1.6938916 1.7237100 1.7521086 1.7777307 1.7892125 1.8554774 1.8838491 1.9217345 1.9301634 1.9412427 1.9834752 1.9969008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 673.032 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.620 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.29630 0.50000 315 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185209 -3.3167847 -3.3156512 -3.3139213 -3.3048098 -3.3041741 -1.6841114 -1.6741971 -0.7738971 -0.7316417 -0.5081671 -0.4921414 -0.4782405 -0.4750015 -0.4302936 -0.3585910 -0.1879715 -0.1152000 0.2830485 0.2965191 0.3251638 0.3380479 0.3410968 0.3479950 0.3541710 0.3765075 0.3813079 0.4108340 0.4144658 0.4364046 0.4675021 0.5039059 0.5169879 0.5323364 0.5328227 0.5685740 0.6499915 0.6874186 0.7236153 0.7354272 0.8371144 0.8656318 0.8713969 0.8785164 0.8846922 0.8925568 0.8959985 0.8995975 0.9006634 0.9039910 0.9105876 0.9157274 0.9169720 0.9266849 0.9352731 0.9581922 0.9790197 0.9922307 1.0116208 1.0386577 1.0479715 1.0740711 1.1005602 1.1157551 1.1388003 1.1555370 1.1877857 1.2554354 1.2822886 1.3171031 1.3236729 1.3825036 1.4285778 1.4463310 1.4795870 1.5789265 1.6328157 1.7157956 1.7426175 1.7542788 1.7608114 1.7677454 1.8557347 1.8759157 1.9207503 1.9345714 1.9359550 1.9853194 1.9888597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1712.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 655.339 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.302 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.33333 0.00000 316 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183595 -3.3164878 -3.3159573 -3.3140900 -3.3047580 -3.3042213 -1.6828179 -1.6744873 -0.7742417 -0.7402943 -0.5044650 -0.4946088 -0.4797296 -0.4757586 -0.4220318 -0.3615170 -0.1804842 -0.1166989 0.2823309 0.2829821 0.3365154 0.3442945 0.3542997 0.3549966 0.3565825 0.3645572 0.3817019 0.4121090 0.4128227 0.4389271 0.4671716 0.4967691 0.5116018 0.5266647 0.5303797 0.5665999 0.6527700 0.6778280 0.7093353 0.7229247 0.8432875 0.8753485 0.8769270 0.8778982 0.8806509 0.8886652 0.8952135 0.8970760 0.9018457 0.9079709 0.9112675 0.9122857 0.9181513 0.9276516 0.9529204 0.9597404 0.9769777 0.9827317 1.0034619 1.0154090 1.0560519 1.0669364 1.1185849 1.1286498 1.1534596 1.2057527 1.2352937 1.2798579 1.2837668 1.3004275 1.3258157 1.3550310 1.4089858 1.4178169 1.5076099 1.5412057 1.5912800 1.6172510 1.6811438 1.7329760 1.8202708 1.8533395 1.8934407 1.9276854 1.9297339 1.9580078 1.9930504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 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) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1807.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1073.230 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.33333 0.08333 317 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183606 -3.3164874 -3.3159573 -3.3140898 -3.3047573 -3.3042219 -1.6828174 -1.6744877 -0.7742421 -0.7402973 -0.5045278 -0.4944879 -0.4797331 -0.4757712 -0.4220705 -0.3615417 -0.1804031 -0.1167418 0.2807938 0.2844303 0.3368824 0.3431093 0.3526029 0.3557807 0.3570308 0.3660292 0.3814973 0.4101426 0.4145102 0.4392098 0.4671678 0.4968650 0.5115900 0.5266633 0.5304185 0.5663192 0.6530037 0.6781975 0.7098624 0.7232864 0.8430973 0.8741974 0.8765260 0.8784424 0.8811481 0.8891261 0.8941914 0.8977913 0.9018992 0.9078561 0.9112649 0.9124199 0.9179467 0.9274068 0.9504457 0.9615557 0.9766179 0.9848903 1.0006803 1.0183251 1.0557668 1.0679211 1.1134317 1.1322518 1.1513070 1.2055971 1.2305507 1.2634855 1.2932958 1.3099042 1.3252845 1.3560576 1.4088632 1.4204545 1.5089961 1.5444265 1.5935445 1.6180167 1.6820992 1.7343932 1.8184740 1.8517524 1.8950794 1.9213570 1.9326377 1.9523275 1.9925672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1746.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 953.982 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.872 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.33333 0.16667 318 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183608 -3.3164872 -3.3159575 -3.3140899 -3.3047564 -3.3042223 -1.6828163 -1.6744888 -0.7742438 -0.7403037 -0.5046915 -0.4941627 -0.4797415 -0.4758068 -0.4221753 -0.3616088 -0.1801802 -0.1168602 0.2791730 0.2857693 0.3379127 0.3403977 0.3513673 0.3548108 0.3582167 0.3691782 0.3810193 0.4080675 0.4158649 0.4400022 0.4671594 0.4971205 0.5115569 0.5266526 0.5305293 0.5655351 0.6536301 0.6792121 0.7113353 0.7242835 0.8425234 0.8720417 0.8760117 0.8786240 0.8819364 0.8900836 0.8930042 0.8987999 0.9023159 0.9074984 0.9109300 0.9129950 0.9174333 0.9269973 0.9466625 0.9627195 0.9781296 0.9877105 0.9978005 1.0229071 1.0551243 1.0703922 1.1053280 1.1368898 1.1459302 1.2005768 1.2198546 1.2516720 1.2994438 1.3193809 1.3242905 1.3641413 1.4110003 1.4244502 1.5101200 1.5550908 1.5998869 1.6212487 1.6857319 1.7384217 1.8135783 1.8468424 1.8964606 1.9113843 1.9294400 1.9460783 1.9863344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1666.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1405.938 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.33333 0.25000 319 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183607 -3.3164865 -3.3159577 -3.3140903 -3.3047575 -3.3042221 -1.6828150 -1.6744904 -0.7742470 -0.7403136 -0.5049014 -0.4937283 -0.4797530 -0.4758609 -0.4223178 -0.3617010 -0.1798737 -0.1170239 0.2779460 0.2864985 0.3376805 0.3394402 0.3503775 0.3539527 0.3586214 0.3722072 0.3805154 0.4067258 0.4163494 0.4411103 0.4671550 0.4974720 0.5115111 0.5266289 0.5307049 0.5644421 0.6544789 0.6806051 0.7134689 0.7256378 0.8415916 0.8701147 0.8751923 0.8780585 0.8825053 0.8917517 0.8924358 0.8992910 0.9026937 0.9067304 0.9104273 0.9136898 0.9166020 0.9268429 0.9437310 0.9613146 0.9812770 0.9875742 0.9998303 1.0266160 1.0541604 1.0731249 1.0991837 1.1391250 1.1404190 1.1866207 1.2087836 1.2503382 1.3038401 1.3179663 1.3249008 1.3790607 1.4156150 1.4289334 1.5075487 1.5697859 1.6079081 1.6317866 1.6934579 1.7440736 1.8066588 1.8363287 1.8847791 1.9070840 1.9212447 1.9466741 1.9736652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1614.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 721.371 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.867 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.11111 0.33333 0.33333 320 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183607 -3.3164866 -3.3159579 -3.3140904 -3.3047568 -3.3042230 -1.6828135 -1.6744920 -0.7742499 -0.7403226 -0.5050976 -0.4933022 -0.4797637 -0.4759210 -0.4224593 -0.3617940 -0.1795651 -0.1171902 0.2772041 0.2865993 0.3358181 0.3412246 0.3490823 0.3535871 0.3584361 0.3744143 0.3799728 0.4065094 0.4159747 0.4422432 0.4671615 0.4978184 0.5114632 0.5266005 0.5309269 0.5633232 0.6553247 0.6819989 0.7157685 0.7269619 0.8405075 0.8686185 0.8743605 0.8769982 0.8828117 0.8921686 0.8939386 0.8998830 0.9025589 0.9056156 0.9099303 0.9148063 0.9159443 0.9273337 0.9416544 0.9584100 0.9816019 0.9896829 1.0037962 1.0294769 1.0531299 1.0743666 1.0970418 1.1323429 1.1426200 1.1706393 1.1995665 1.2540326 1.3047539 1.3152578 1.3255253 1.3908614 1.4204646 1.4373621 1.5013558 1.5802101 1.6147242 1.6550329 1.7060167 1.7499757 1.7978541 1.8151610 1.8710534 1.8961296 1.9215550 1.9449997 1.9646892 1.9839230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 1640.280 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.33333 0.41667 321 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183609 -3.3164869 -3.3159584 -3.3140906 -3.3047568 -3.3042239 -1.6828124 -1.6744932 -0.7742517 -0.7403283 -0.5052339 -0.4929942 -0.4797713 -0.4759690 -0.4225624 -0.3618622 -0.1793376 -0.1173140 0.2768809 0.2863571 0.3348776 0.3431093 0.3474169 0.3536041 0.3580386 0.3759906 0.3791429 0.4071874 0.4151017 0.4430772 0.4671724 0.4980712 0.5114270 0.5265665 0.5311121 0.5624863 0.6559409 0.6830175 0.7175811 0.7278940 0.8396359 0.8678390 0.8736362 0.8758364 0.8830814 0.8922859 0.8957858 0.8999975 0.9020960 0.9045336 0.9095412 0.9149553 0.9158047 0.9283468 0.9401124 0.9553981 0.9804290 0.9931006 1.0068023 1.0317346 1.0521804 1.0741073 1.0982489 1.1264778 1.1433743 1.1593503 1.1936286 1.2579080 1.3023635 1.3149454 1.3259638 1.3959935 1.4245390 1.4485044 1.4931692 1.5847017 1.6200971 1.6840400 1.7229140 1.7570345 1.7810580 1.7881864 1.8653798 1.8839074 1.9192394 1.9451507 1.9596804 1.9743108 1.9952504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1747.953 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 885.040 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.11111 0.33333 0.50000 322 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183619 -3.3164885 -3.3159579 -3.3140896 -3.3047561 -3.3042240 -1.6828120 -1.6744936 -0.7742520 -0.7403305 -0.5052824 -0.4928823 -0.4797737 -0.4759871 -0.4225998 -0.3618869 -0.1792541 -0.1173600 0.2768069 0.2862043 0.3346153 0.3444966 0.3460721 0.3536729 0.3578406 0.3768941 0.3784173 0.4076907 0.4145809 0.4433893 0.4671772 0.4981605 0.5114145 0.5265535 0.5311871 0.5621777 0.6561682 0.6834029 0.7182844 0.7282213 0.8393883 0.8675496 0.8733741 0.8753313 0.8832318 0.8921415 0.8970868 0.8996483 0.9016598 0.9040532 0.9096195 0.9151581 0.9158668 0.9288983 0.9393249 0.9541446 0.9800400 0.9944915 1.0078857 1.0327068 1.0517623 1.0738385 1.0993937 1.1238211 1.1431712 1.1557437 1.1916149 1.2595408 1.3009291 1.3151123 1.3261183 1.3971575 1.4262471 1.4546167 1.4883165 1.5858341 1.6222956 1.6988297 1.7465167 1.7492322 1.7666471 1.7751744 1.8653916 1.8779858 1.9166353 1.9486832 1.9543354 1.9729823 1.9922801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1629.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 671.556 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.966 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.37037 0.00000 323 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181707 -3.3162677 -3.3161868 -3.3142868 -3.3047014 -3.3042766 -1.6815189 -1.6749079 -0.7740820 -0.7481442 -0.5014976 -0.4943327 -0.4814520 -0.4775581 -0.4142809 -0.3657936 -0.1716083 -0.1199120 0.2770497 0.2782578 0.3415263 0.3445373 0.3562949 0.3572346 0.3618897 0.3678054 0.3836443 0.4093676 0.4166192 0.4435185 0.4668529 0.4906941 0.5067283 0.5211627 0.5297330 0.5597864 0.6583921 0.6759870 0.7060478 0.7164859 0.8454752 0.8724786 0.8742407 0.8770454 0.8823900 0.8894042 0.8955431 0.8987883 0.9023162 0.9071086 0.9108249 0.9121576 0.9178380 0.9282850 0.9536899 0.9554823 0.9759866 0.9776024 1.0010113 1.0090139 1.0674279 1.0717702 1.1231049 1.1266600 1.1526557 1.2136672 1.2340184 1.2799642 1.2893233 1.3268525 1.3305296 1.3615784 1.4000199 1.4206479 1.4999552 1.5611350 1.5818105 1.6251750 1.6889141 1.7451403 1.7891658 1.8497382 1.8920737 1.9156984 1.9233392 1.9881928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1722.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 672.107 Mflops Seclr4(Backtransform (CPU)) : 0.110 199.778 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.11111 0.37037 0.08333 324 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3181714 -3.3162675 -3.3161855 -3.3142870 -3.3047005 -3.3042765 -1.6815186 -1.6749082 -0.7740832 -0.7481468 -0.5015506 -0.4942193 -0.4814576 -0.4775514 -0.4143312 -0.3658359 -0.1715111 -0.1199417 0.2756950 0.2791370 0.3420129 0.3436653 0.3555094 0.3584745 0.3628186 0.3677484 0.3832395 0.4083983 0.4171036 0.4439571 0.4667321 0.4908110 0.5067196 0.5211260 0.5298092 0.5595445 0.6586168 0.6762950 0.7063191 0.7169485 0.8453765 0.8724936 0.8735488 0.8771797 0.8828320 0.8898501 0.8951324 0.8987204 0.9026529 0.9072057 0.9107216 0.9124071 0.9177113 0.9282764 0.9497107 0.9591479 0.9757026 0.9799850 0.9984486 1.0116100 1.0665893 1.0729728 1.1176686 1.1301040 1.1511646 1.2094861 1.2345948 1.2657900 1.3003482 1.3261556 1.3339908 1.3634195 1.4004560 1.4238742 1.5032020 1.5617367 1.5847893 1.6256882 1.6888821 1.7461142 1.7881841 1.8475788 1.8936285 1.9134207 1.9209610 1.9852211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1751.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1148.183 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.37037 0.16667 325 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3181711 -3.3162677 -3.3161859 -3.3142868 -3.3046998 -3.3042761 -1.6815177 -1.6749090 -0.7740872 -0.7481540 -0.5016874 -0.4939174 -0.4814727 -0.4775348 -0.4144704 -0.3659505 -0.1712448 -0.1200251 0.2738405 0.2796465 0.3420823 0.3434453 0.3550345 0.3589428 0.3650537 0.3682747 0.3821361 0.4062925 0.4178599 0.4451852 0.4663902 0.4911066 0.5066957 0.5210228 0.5300085 0.5588709 0.6592206 0.6771266 0.7071429 0.7181282 0.8449599 0.8720528 0.8724497 0.8771857 0.8832359 0.8909385 0.8941063 0.8989240 0.9031466 0.9071178 0.9101609 0.9129468 0.9171186 0.9282482 0.9457849 0.9611007 0.9782686 0.9824718 0.9960724 1.0152950 1.0642414 1.0760017 1.1097049 1.1329580 1.1474578 1.1979118 1.2311362 1.2563584 1.3061343 1.3239585 1.3395021 1.3731700 1.4030098 1.4298675 1.5108760 1.5648152 1.5929086 1.6276639 1.6899246 1.7486176 1.7854836 1.8421064 1.8924302 1.9081553 1.9154493 1.9802389 1.9939025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1579.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 640.609 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.37037 0.25000 326 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3181719 -3.3162679 -3.3161859 -3.3142875 -3.3047007 -3.3042767 -1.6815166 -1.6749104 -0.7740935 -0.7481646 -0.5018590 -0.4935170 -0.4814926 -0.4775164 -0.4146607 -0.3661078 -0.1708790 -0.1201420 0.2722675 0.2792826 0.3412350 0.3454425 0.3546061 0.3588458 0.3650350 0.3713268 0.3806405 0.4040701 0.4181965 0.4469088 0.4658788 0.4915056 0.5066573 0.5208855 0.5302963 0.5579218 0.6600683 0.6782276 0.7085211 0.7195241 0.8444025 0.8705431 0.8724237 0.8766809 0.8831381 0.8924829 0.8932989 0.8989788 0.9034323 0.9066719 0.9092482 0.9134375 0.9163096 0.9284571 0.9432483 0.9601520 0.9816748 0.9839956 0.9977306 1.0180844 1.0611905 1.0791419 1.1026072 1.1332857 1.1439253 1.1819080 1.2215568 1.2580575 1.3075164 1.3206490 1.3412759 1.3890458 1.4078569 1.4364934 1.5162532 1.5727624 1.6030373 1.6342669 1.6943511 1.7509768 1.7819750 1.8325109 1.8819604 1.8967669 1.9160971 1.9741878 1.9856102 1.9955413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 687.498 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.544 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.37037 0.33333 327 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3181717 -3.3162688 -3.3161861 -3.3142879 -3.3047008 -3.3042776 -1.6815155 -1.6749116 -0.7740998 -0.7481758 -0.5020166 -0.4931270 -0.4815120 -0.4775020 -0.4148502 -0.3662659 -0.1705103 -0.1202619 0.2712288 0.2782912 0.3413843 0.3476569 0.3538057 0.3589708 0.3637972 0.3745906 0.3792008 0.4023103 0.4180610 0.4487062 0.4652958 0.4918947 0.5066141 0.5207546 0.5306157 0.5569556 0.6609363 0.6792850 0.7102191 0.7206268 0.8438620 0.8693757 0.8722532 0.8758204 0.8827739 0.8924617 0.8949060 0.8992415 0.9034690 0.9059936 0.9083553 0.9139731 0.9155641 0.9290867 0.9423350 0.9572865 0.9802847 0.9894892 1.0015007 1.0201301 1.0585502 1.0797972 1.0989323 1.1302484 1.1427849 1.1661893 1.2133269 1.2619687 1.3080565 1.3169121 1.3415449 1.4016598 1.4126977 1.4467196 1.5143559 1.5834795 1.6098066 1.6512884 1.7037416 1.7523510 1.7788744 1.8129496 1.8699074 1.8848626 1.9156502 1.9658324 1.9803865 1.9845238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1643.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 701.248 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.774 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.11111 0.37037 0.41667 328 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3181720 -3.3162684 -3.3161864 -3.3142880 -3.3047004 -3.3042779 -1.6815146 -1.6749125 -0.7741035 -0.7481836 -0.5021237 -0.4928467 -0.4815258 -0.4774941 -0.4149891 -0.3663815 -0.1702384 -0.1203518 0.2707478 0.2772400 0.3421062 0.3496281 0.3525850 0.3596151 0.3622811 0.3763438 0.3785418 0.4012783 0.4177312 0.4500879 0.4648075 0.4921792 0.5065825 0.5206581 0.5308748 0.5562342 0.6615904 0.6800390 0.7117129 0.7212062 0.8436837 0.8686608 0.8723521 0.8748729 0.8825747 0.8922698 0.8968561 0.8996634 0.9033978 0.9048879 0.9078549 0.9142747 0.9153473 0.9298592 0.9428881 0.9536555 0.9793341 0.9938052 1.0046201 1.0217087 1.0573680 1.0777677 1.0987338 1.1267477 1.1416440 1.1560073 1.2084174 1.2648418 1.3085712 1.3138614 1.3415049 1.4081070 1.4158281 1.4596599 1.5071679 1.5909577 1.6139881 1.6724872 1.7190859 1.7555700 1.7725893 1.7859351 1.8559901 1.8842109 1.9088729 1.9630700 1.9718008 1.9849495 1.9950168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1739.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 667.426 Mflops Seclr4(Backtransform (CPU)) : 0.100 231.489 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.37037 0.50000 329 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181722 -3.3162693 -3.3161860 -3.3142879 -3.3047010 -3.3042780 -1.6815142 -1.6749128 -0.7741053 -0.7481862 -0.5021618 -0.4927449 -0.4815310 -0.4774919 -0.4150398 -0.3664239 -0.1701384 -0.1203851 0.2706372 0.2767817 0.3425250 0.3510878 0.3512953 0.3605402 0.3610453 0.3764978 0.3787241 0.4009541 0.4175648 0.4506098 0.4646088 0.4922793 0.5065695 0.5206220 0.5309754 0.5559629 0.6618372 0.6803008 0.7123343 0.7213445 0.8436094 0.8684912 0.8724558 0.8742679 0.8822904 0.8921924 0.8979170 0.8994017 0.9033874 0.9042161 0.9075900 0.9142701 0.9152890 0.9302364 0.9436162 0.9515981 0.9790275 0.9953547 1.0057835 1.0223776 1.0571314 1.0764220 1.0991941 1.1252458 1.1401679 1.1533402 1.2068069 1.2658594 1.3088005 1.3126328 1.3414564 1.4097635 1.4171233 1.4667228 1.5021650 1.5931837 1.6159958 1.6814855 1.7425434 1.7459583 1.7631742 1.7754897 1.8489803 1.8883167 1.9025105 1.9639057 1.9681117 1.9848150 1.9912879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 656.508 Mflops Seclr4(Backtransform (CPU)) : 0.090 243.727 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.40741 0.00000 330 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3179546 -3.3165769 -3.3158845 -3.3145095 -3.3046422 -3.3043344 -1.6802576 -1.6754637 -0.7732637 -0.7550095 -0.4984531 -0.4933030 -0.4833489 -0.4797691 -0.4066189 -0.3711939 -0.1624486 -0.1243240 0.2723093 0.2743191 0.3445213 0.3446074 0.3575304 0.3580925 0.3673152 0.3727303 0.3874153 0.4061834 0.4212452 0.4457926 0.4667659 0.4849513 0.5032300 0.5153919 0.5304887 0.5527434 0.6637127 0.6755398 0.7036984 0.7108054 0.8479664 0.8675613 0.8729387 0.8754322 0.8854752 0.8900795 0.8959505 0.8995931 0.9030735 0.9064106 0.9111479 0.9120135 0.9175819 0.9283042 0.9495158 0.9529469 0.9767491 0.9767513 0.9988600 1.0026283 1.0775233 1.0791094 1.1191890 1.1235030 1.1564959 1.2007800 1.2569341 1.2813344 1.2912846 1.3293389 1.3537851 1.3692516 1.3914151 1.4219991 1.4937014 1.5795532 1.5854312 1.6280362 1.6919419 1.7352114 1.7668245 1.8567492 1.8766884 1.8937507 1.9220241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 646.311 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.40741 0.08333 331 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3179549 -3.3165770 -3.3158848 -3.3145095 -3.3046416 -3.3043340 -1.6802574 -1.6754639 -0.7732657 -0.7550125 -0.4984961 -0.4932018 -0.4833566 -0.4797458 -0.4066794 -0.3712475 -0.1623489 -0.1243316 0.2713123 0.2744917 0.3441905 0.3452818 0.3574560 0.3593428 0.3675558 0.3724786 0.3869181 0.4054961 0.4212818 0.4463518 0.4665131 0.4850915 0.5032226 0.5153393 0.5305781 0.5525884 0.6638769 0.6757316 0.7036977 0.7113479 0.8479382 0.8676734 0.8725397 0.8754582 0.8856566 0.8904822 0.8956237 0.8991887 0.9033165 0.9064110 0.9108771 0.9121031 0.9173854 0.9283077 0.9468686 0.9556422 0.9760728 0.9791958 0.9966575 1.0047303 1.0775704 1.0790523 1.1166305 1.1241580 1.1547725 1.1973718 1.2570838 1.2698168 1.2990355 1.3287904 1.3562190 1.3720655 1.3919017 1.4265107 1.4968694 1.5798928 1.5883057 1.6282955 1.6911461 1.7361006 1.7656478 1.8521434 1.8800896 1.8916738 1.9201869 1.9997480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 647.669 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.569 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.40741 0.16667 332 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3179544 -3.3165769 -3.3158847 -3.3145096 -3.3046407 -3.3043337 -1.6802567 -1.6754644 -0.7732714 -0.7550203 -0.4986047 -0.4929326 -0.4833765 -0.4796827 -0.4068444 -0.3713936 -0.1620755 -0.1243539 0.2694472 0.2741100 0.3440104 0.3470046 0.3576187 0.3614387 0.3685772 0.3718849 0.3855255 0.4036650 0.4212784 0.4479368 0.4657714 0.4854641 0.5032003 0.5152043 0.5308345 0.5521521 0.6643551 0.6762379 0.7039283 0.7126167 0.8479122 0.8679517 0.8716394 0.8754192 0.8859753 0.8917233 0.8949349 0.8987786 0.9037935 0.9064888 0.9105593 0.9125961 0.9170195 0.9286129 0.9440102 0.9582959 0.9771807 0.9821867 0.9951695 1.0071466 1.0741931 1.0820614 1.1107235 1.1252969 1.1502854 1.1874566 1.2495547 1.2656652 1.3027387 1.3262288 1.3598474 1.3829741 1.3949157 1.4354032 1.5061595 1.5815109 1.5961196 1.6294588 1.6902440 1.7383999 1.7619883 1.8430134 1.8796526 1.8916886 1.9139423 1.9934698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 650.401 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.105 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.40741 0.25000 333 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3179550 -3.3165768 -3.3158845 -3.3145097 -3.3046411 -3.3043343 -1.6802559 -1.6754654 -0.7732792 -0.7550314 -0.4987379 -0.4925778 -0.4834024 -0.4796002 -0.4070704 -0.3715940 -0.1617001 -0.1243875 0.2676260 0.2728779 0.3445966 0.3495905 0.3577802 0.3626117 0.3692826 0.3726898 0.3835765 0.4011570 0.4210755 0.4502648 0.4645752 0.4859576 0.5031635 0.5150202 0.5311936 0.5515266 0.6650659 0.6768827 0.7046185 0.7139082 0.8479473 0.8684164 0.8707188 0.8750083 0.8855718 0.8933851 0.8940429 0.8985040 0.9040685 0.9063875 0.9094299 0.9130281 0.9164139 0.9288610 0.9426575 0.9590710 0.9775057 0.9856865 0.9971343 1.0088381 1.0695884 1.0849437 1.1043392 1.1259460 1.1448580 1.1732291 1.2390621 1.2691727 1.3028312 1.3225648 1.3608934 1.3945948 1.4042625 1.4443129 1.5180323 1.5852108 1.6062557 1.6334967 1.6925246 1.7411413 1.7558625 1.8301558 1.8730307 1.8889902 1.9080915 1.9790216 1.9922887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 637.498 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.507 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.40741 0.33333 334 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3179556 -3.3165768 -3.3158843 -3.3145096 -3.3046409 -3.3043350 -1.6802551 -1.6754662 -0.7732882 -0.7550422 -0.4988570 -0.4922350 -0.4834262 -0.4795212 -0.4072961 -0.3717949 -0.1613218 -0.1244240 0.2662867 0.2712019 0.3459316 0.3526279 0.3576319 0.3629608 0.3679681 0.3755576 0.3819228 0.3984075 0.4207055 0.4529876 0.4629673 0.4864318 0.5031214 0.5148402 0.5315807 0.5508767 0.6658527 0.6774725 0.7056889 0.7147556 0.8482071 0.8687999 0.8699973 0.8744328 0.8849622 0.8930684 0.8956073 0.8986223 0.9041171 0.9061781 0.9081343 0.9132160 0.9160212 0.9292060 0.9432421 0.9577391 0.9768715 0.9895480 1.0009567 1.0105746 1.0655128 1.0842706 1.1008552 1.1250982 1.1408146 1.1591338 1.2321650 1.2722651 1.3026722 1.3189817 1.3607461 1.4010924 1.4152771 1.4548525 1.5251361 1.5923313 1.6124377 1.6453143 1.7005275 1.7431277 1.7500679 1.8105256 1.8606352 1.8825952 1.9062099 1.9666787 1.9815736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 640.409 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.958 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.40741 0.41667 335 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3179557 -3.3165782 -3.3158841 -3.3145102 -3.3046411 -3.3043348 -1.6802545 -1.6754669 -0.7732942 -0.7550511 -0.4989369 -0.4919895 -0.4834432 -0.4794654 -0.4074616 -0.3719426 -0.1610429 -0.1244529 0.2655977 0.2697128 0.3474570 0.3554513 0.3570922 0.3630237 0.3664624 0.3765665 0.3823674 0.3959209 0.4203539 0.4557703 0.4609864 0.4867715 0.5030865 0.5147131 0.5318830 0.5503872 0.6664778 0.6778694 0.7067546 0.7150436 0.8486515 0.8688678 0.8698107 0.8737541 0.8844112 0.8926333 0.8974858 0.8989504 0.9041783 0.9061147 0.9067489 0.9132657 0.9157339 0.9297018 0.9455945 0.9544815 0.9766134 0.9920734 1.0041456 1.0125859 1.0635479 1.0804958 1.1002760 1.1234371 1.1374818 1.1505817 1.2284857 1.2739713 1.3030489 1.3162050 1.3603279 1.4056679 1.4204142 1.4663160 1.5247524 1.6011050 1.6139420 1.6596010 1.7148486 1.7430637 1.7490914 1.7855250 1.8435460 1.8808592 1.9053101 1.9605426 1.9755854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 645.246 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.991 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.40741 0.50000 336 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3179558 -3.3165781 -3.3158841 -3.3145106 -3.3046416 -3.3043355 -1.6802543 -1.6754671 -0.7732963 -0.7550548 -0.4989650 -0.4919007 -0.4834494 -0.4794455 -0.4075221 -0.3719968 -0.1609405 -0.1244641 0.2654268 0.2690938 0.3481875 0.3566719 0.3568438 0.3628921 0.3658233 0.3763033 0.3833566 0.3947636 0.4202096 0.4578757 0.4591693 0.4868960 0.5030733 0.5146620 0.5319958 0.5502011 0.6667156 0.6779990 0.7072175 0.7150602 0.8488595 0.8689366 0.8697335 0.8735059 0.8841603 0.8925310 0.8983793 0.8989428 0.9043694 0.9059637 0.9060666 0.9132204 0.9156456 0.9297122 0.9483695 0.9513711 0.9766022 0.9928428 1.0053579 1.0136414 1.0631527 1.0784022 1.1002722 1.1227631 1.1352549 1.1486121 1.2273510 1.2744681 1.3033426 1.3150929 1.3601244 1.4073924 1.4216514 1.4717625 1.5229446 1.6050978 1.6143921 1.6648483 1.7332565 1.7347811 1.7511041 1.7704629 1.8349417 1.8802583 1.9056677 1.9584997 1.9739673 1.9992383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1157.831 Mflops Seclr4(Backtransform (CPU)) : 0.100 219.756 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.44444 0.00000 337 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177134 -3.3168791 -3.3155860 -3.3147542 -3.3045804 -3.3043940 -1.6790666 -1.6761611 -0.7716375 -0.7608009 -0.4954927 -0.4919003 -0.4851980 -0.4822221 -0.3990300 -0.3774504 -0.1533680 -0.1299876 0.2692777 0.2710040 0.3446929 0.3457407 0.3581537 0.3592398 0.3719977 0.3756818 0.3926281 0.4033404 0.4263212 0.4439422 0.4684978 0.4799114 0.5016662 0.5098749 0.5325370 0.5461315 0.6684630 0.6754080 0.7022832 0.7062613 0.8508532 0.8625894 0.8723572 0.8740055 0.8881832 0.8905762 0.8965308 0.8991307 0.9043366 0.9059469 0.9116559 0.9119584 0.9185826 0.9268770 0.9461217 0.9510642 0.9772684 0.9779267 0.9971786 0.9978671 1.0838635 1.0898712 1.1113206 1.1202993 1.1618553 1.1878074 1.2786537 1.2877839 1.2905103 1.3297637 1.3678295 1.3771195 1.3837614 1.4119716 1.5072856 1.5850171 1.5972878 1.6299287 1.6903846 1.6999713 1.7751736 1.8426358 1.8643071 1.8865203 1.9310144 1.9873332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1034.338 Mflops Seclr4(Backtransform (CPU)) : 0.100 220.626 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.44444 0.08333 338 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177133 -3.3168794 -3.3155861 -3.3147542 -3.3045804 -3.3043935 -1.6790663 -1.6761612 -0.7716398 -0.7608042 -0.4955235 -0.4918198 -0.4852021 -0.4821851 -0.3990964 -0.3775116 -0.1532772 -0.1299679 0.2684544 0.2707522 0.3448895 0.3465881 0.3586415 0.3598384 0.3718724 0.3754629 0.3921655 0.4028172 0.4261758 0.4443875 0.4682885 0.4800718 0.5016516 0.5098200 0.5326298 0.5460697 0.6685388 0.6754874 0.7021746 0.7067882 0.8509524 0.8628344 0.8721434 0.8739408 0.8883878 0.8909394 0.8961624 0.8987570 0.9043921 0.9059187 0.9115864 0.9121073 0.9183751 0.9268528 0.9451312 0.9522894 0.9771629 0.9796489 0.9953787 0.9993831 1.0849190 1.0885515 1.1110198 1.1189230 1.1596536 1.1848731 1.2752289 1.2819409 1.2949333 1.3288945 1.3694707 1.3810574 1.3845718 1.4185406 1.5096205 1.5866177 1.5991336 1.6297474 1.6891455 1.7011137 1.7732561 1.8371509 1.8672883 1.8865054 1.9284119 1.9846705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3965.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1551.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1189.555 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.004 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.6, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.44444 0.16667 339 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177148 -3.3168808 -3.3155870 -3.3147546 -3.3045800 -3.3043945 -1.6790660 -1.6761616 -0.7716474 -0.7608132 -0.4956009 -0.4916077 -0.4852117 -0.4820844 -0.3992780 -0.3776794 -0.1530283 -0.1299152 0.2666333 0.2696951 0.3458536 0.3486452 0.3593821 0.3618951 0.3714574 0.3749722 0.3908613 0.4013197 0.4257794 0.4456137 0.4677058 0.4804854 0.5016082 0.5096709 0.5328862 0.5458927 0.6687838 0.6756739 0.7021532 0.7079020 0.8512369 0.8634483 0.8713511 0.8737163 0.8885127 0.8919892 0.8953512 0.8979162 0.9041481 0.9056828 0.9110926 0.9120781 0.9179086 0.9268566 0.9438333 0.9543364 0.9774827 0.9825794 0.9946347 1.0005375 1.0836854 1.0882982 1.1086318 1.1174237 1.1537018 1.1762515 1.2647269 1.2822504 1.2959235 1.3252767 1.3719106 1.3853671 1.3959519 1.4319889 1.5171257 1.5911584 1.6044019 1.6293935 1.6875580 1.7034296 1.7672089 1.8252817 1.8706778 1.8876082 1.9204733 1.9754098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1763.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 993.512 Mflops Seclr4(Backtransform (CPU)) : 0.090 248.053 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.44444 0.25000 340 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177143 -3.3168807 -3.3155864 -3.3147543 -3.3045797 -3.3043944 -1.6790656 -1.6761621 -0.7716568 -0.7608240 -0.4956930 -0.4913307 -0.4852195 -0.4819500 -0.3995243 -0.3779080 -0.1526865 -0.1298446 0.2646269 0.2679098 0.3475721 0.3515628 0.3601338 0.3644584 0.3705535 0.3748471 0.3890600 0.3990333 0.4252411 0.4473189 0.4668773 0.4810308 0.5015555 0.5094812 0.5332512 0.5456374 0.6692384 0.6759160 0.7025059 0.7089440 0.8519560 0.8644201 0.8707067 0.8733659 0.8883838 0.8937996 0.8944986 0.8974700 0.9042969 0.9056390 0.9104423 0.9123434 0.9175163 0.9271951 0.9440721 0.9563871 0.9765713 0.9854478 0.9970325 1.0018541 1.0780223 1.0896027 1.1045702 1.1183638 1.1459975 1.1638192 1.2565543 1.2836707 1.2954665 1.3206587 1.3733584 1.3891910 1.4129189 1.4448750 1.5294840 1.5975058 1.6127786 1.6299107 1.6893583 1.7060173 1.7575993 1.8104959 1.8700256 1.8869386 1.9104333 1.9622885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1612.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 663.135 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.119 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.44444 0.33333 341 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177145 -3.3168810 -3.3155868 -3.3147548 -3.3045803 -3.3043940 -1.6790651 -1.6761627 -0.7716681 -0.7608355 -0.4957736 -0.4910668 -0.4852225 -0.4818191 -0.3997713 -0.3781379 -0.1523424 -0.1297765 0.2629852 0.2659040 0.3496494 0.3549617 0.3607470 0.3662610 0.3689501 0.3757106 0.3874917 0.3961618 0.4246971 0.4490799 0.4659662 0.4815492 0.5014952 0.5092913 0.5336367 0.5453571 0.6698111 0.6761232 0.7031438 0.7095462 0.8528603 0.8654321 0.8700075 0.8726358 0.8878191 0.8934864 0.8955995 0.8975192 0.9044036 0.9054584 0.9095154 0.9122530 0.9172453 0.9271780 0.9458815 0.9574044 0.9745855 0.9866745 1.0011060 1.0046198 1.0726440 1.0860843 1.1034374 1.1190239 1.1393297 1.1514797 1.2517364 1.2843339 1.2955869 1.3164986 1.3740557 1.3935506 1.4258336 1.4558225 1.5422684 1.6041970 1.6199071 1.6352557 1.6964059 1.7088069 1.7476337 1.7936013 1.8587290 1.8794672 1.9078752 1.9528560 1.9922610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1603.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 650.132 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.44444 0.41667 342 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177152 -3.3168805 -3.3155867 -3.3147542 -3.3045799 -3.3043945 -1.6790647 -1.6761631 -0.7716753 -0.7608432 -0.4958260 -0.4908802 -0.4852211 -0.4817250 -0.3999523 -0.3783060 -0.1520892 -0.1297278 0.2620249 0.2642808 0.3515103 0.3580460 0.3612856 0.3660951 0.3678481 0.3766529 0.3874567 0.3929752 0.4243005 0.4504383 0.4652205 0.4819171 0.5014561 0.5091560 0.5339294 0.5451413 0.6703259 0.6762533 0.7037965 0.7097008 0.8538302 0.8663228 0.8695565 0.8721335 0.8872903 0.8930130 0.8972750 0.8980001 0.9044220 0.9052796 0.9087662 0.9121437 0.9171815 0.9270621 0.9491264 0.9563395 0.9737497 0.9862373 1.0045854 1.0079991 1.0696136 1.0809601 1.1032504 1.1183640 1.1347232 1.1443395 1.2493947 1.2841780 1.2964896 1.3134588 1.3742862 1.3970385 1.4323074 1.4645725 1.5498465 1.6120315 1.6210167 1.6446806 1.7036350 1.7148612 1.7438219 1.7750899 1.8413953 1.8684834 1.9129056 1.9494114 1.9869869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 667.426 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.287 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.44444 0.50000 343 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177151 -3.3168809 -3.3155861 -3.3147542 -3.3045804 -3.3043955 -1.6790646 -1.6761632 -0.7716777 -0.7608470 -0.4958442 -0.4908130 -0.4852198 -0.4816914 -0.4000190 -0.3783680 -0.1519963 -0.1297104 0.2617503 0.2636269 0.3523125 0.3591287 0.3625224 0.3642909 0.3680641 0.3768337 0.3889260 0.3904834 0.4241540 0.4509582 0.4649206 0.4820524 0.5014384 0.5091055 0.5340358 0.5450599 0.6705321 0.6762847 0.7040845 0.7096826 0.8541838 0.8667321 0.8693750 0.8718436 0.8870527 0.8928459 0.8979208 0.8980449 0.9044522 0.9053149 0.9083455 0.9121710 0.9171639 0.9270369 0.9529632 0.9532195 0.9736765 0.9857326 1.0058813 1.0095131 1.0688868 1.0785388 1.1028708 1.1177584 1.1326696 1.1427392 1.2487017 1.2840064 1.2970187 1.3122819 1.3743189 1.3983788 1.4340654 1.4680833 1.5517771 1.6171532 1.6201929 1.6480851 1.7056355 1.7202541 1.7476458 1.7621094 1.8330478 1.8631169 1.9163767 1.9485471 1.9852031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1777.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1035.824 Mflops Seclr4(Backtransform (CPU)) : 0.090 246.594 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.11111 0.48148 0.00000 344 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3174520 -3.3171729 -3.3152954 -3.3150176 -3.3045183 -3.3044560 -1.6779736 -1.6770002 -0.7690767 -0.7654856 -0.4928640 -0.4913038 -0.4860011 -0.4845907 -0.3915591 -0.3843109 -0.1447253 -0.1368447 0.2681356 0.2688036 0.3451206 0.3456273 0.3590442 0.3595347 0.3751818 0.3764336 0.3972897 0.4006135 0.4322697 0.4386853 0.4717741 0.4756015 0.5023549 0.5052666 0.5358501 0.5404136 0.6722040 0.6745283 0.7020005 0.7032471 0.8541449 0.8581388 0.8723587 0.8728705 0.8899228 0.8905934 0.8971531 0.8981336 0.9047385 0.9053178 0.9117621 0.9118135 0.9206655 0.9239760 0.9462064 0.9483671 0.9778884 0.9784392 0.9957178 0.9958679 1.0903061 1.0948675 1.1085720 1.1143956 1.1684509 1.1769480 1.2843671 1.2878206 1.3088850 1.3245545 1.3739996 1.3779522 1.3852401 1.3963932 1.5370210 1.5677466 1.6130980 1.6275689 1.6822866 1.6850841 1.7896098 1.8120028 1.8719421 1.8795434 1.9481596 1.9686443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1758.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 956.896 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.554 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.11111 0.48148 0.08333 345 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3174523 -3.3171735 -3.3152962 -3.3150172 -3.3045183 -3.3044549 -1.6779734 -1.6770003 -0.7690801 -0.7654886 -0.4928763 -0.4912731 -0.4859761 -0.4845466 -0.3916270 -0.3843770 -0.1446525 -0.1367968 0.2674467 0.2682869 0.3457204 0.3464629 0.3595260 0.3599940 0.3749246 0.3761781 0.3968625 0.4001874 0.4321898 0.4388538 0.4717394 0.4757111 0.5023259 0.5052251 0.5359224 0.5404326 0.6722028 0.6745234 0.7020391 0.7035851 0.8543672 0.8583987 0.8721507 0.8727397 0.8901126 0.8908948 0.8968657 0.8978795 0.9048372 0.9052909 0.9117488 0.9118659 0.9205643 0.9238407 0.9460911 0.9489090 0.9783525 0.9794300 0.9949820 0.9962101 1.0911589 1.0945989 1.1077240 1.1127556 1.1659135 1.1742227 1.2815065 1.2879163 1.3061971 1.3224344 1.3749342 1.3785294 1.3916209 1.4040062 1.5390122 1.5696811 1.6141913 1.6276923 1.6822428 1.6852274 1.7867037 1.8082772 1.8731223 1.8801801 1.9446819 1.9648491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 677.754 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.564 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.0 K= 0.11111 0.48148 0.16667 346 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3174529 -3.3171740 -3.3152965 -3.3150177 -3.3045179 -3.3044558 -1.6779734 -1.6770004 -0.7690886 -0.7654964 -0.4929067 -0.4911940 -0.4859063 -0.4844270 -0.3918127 -0.3845573 -0.1444535 -0.1366663 0.2657342 0.2668051 0.3474793 0.3485940 0.3606688 0.3615170 0.3741499 0.3754919 0.3956482 0.3989497 0.4319894 0.4393051 0.4716546 0.4760028 0.5022520 0.5051029 0.5361172 0.5404818 0.6722541 0.6745341 0.7022559 0.7043006 0.8551122 0.8591739 0.8715526 0.8724462 0.8905443 0.8917268 0.8961523 0.8971684 0.9046526 0.9050972 0.9115691 0.9118923 0.9203435 0.9237817 0.9462571 0.9501200 0.9792191 0.9814812 0.9949463 0.9966176 1.0912049 1.0932585 1.1063686 1.1101351 1.1589021 1.1664577 1.2763221 1.2865696 1.3023673 1.3177499 1.3770248 1.3805703 1.4071885 1.4199803 1.5454588 1.5757895 1.6170490 1.6279526 1.6827656 1.6860805 1.7781851 1.7981801 1.8755450 1.8820793 1.9353178 1.9548501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2541.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1166.626 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.273 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.48148 0.25000 347 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3174535 -3.3171734 -3.3152965 -3.3150178 -3.3045178 -3.3044558 -1.6779733 -1.6770006 -0.7690994 -0.7655082 -0.4929421 -0.4910952 -0.4858043 -0.4842660 -0.3920657 -0.3848040 -0.1441808 -0.1364884 0.2636285 0.2647503 0.3499626 0.3514749 0.3622134 0.3638505 0.3728800 0.3746331 0.3938557 0.3970277 0.4317487 0.4399083 0.4715595 0.4763815 0.5021559 0.5049447 0.5363851 0.5405386 0.6724305 0.6745962 0.7026639 0.7049990 0.8562381 0.8603740 0.8709747 0.8718948 0.8909738 0.8928416 0.8954976 0.8964522 0.9046523 0.9049748 0.9111926 0.9117250 0.9201521 0.9236719 0.9476154 0.9521007 0.9785830 0.9823798 0.9973981 0.9985825 1.0856016 1.0903533 1.1061333 1.1112871 1.1493500 1.1554564 1.2719874 1.2848141 1.2999944 1.3131578 1.3794414 1.3837705 1.4242159 1.4359765 1.5567585 1.5863111 1.6206627 1.6280804 1.6853632 1.6884343 1.7655985 1.7843070 1.8752189 1.8815632 1.9243094 1.9429514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1565.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 709.555 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.125 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.48148 0.33333 348 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3174530 -3.3171741 -3.3152968 -3.3150181 -3.3045178 -3.3044553 -1.6779731 -1.6770007 -0.7691100 -0.7655190 -0.4929717 -0.4910059 -0.4856949 -0.4841070 -0.3923190 -0.3850507 -0.1439073 -0.1363112 0.2617257 0.2626971 0.3525580 0.3545247 0.3638915 0.3661764 0.3712837 0.3740601 0.3919061 0.3946785 0.4315339 0.4404947 0.4714826 0.4767419 0.5020558 0.5047912 0.5366609 0.5405891 0.6727164 0.6747091 0.7031083 0.7054520 0.8575484 0.8617244 0.8704588 0.8713531 0.8906684 0.8927803 0.8959725 0.8968107 0.9045218 0.9049261 0.9107604 0.9114983 0.9199453 0.9235706 0.9500839 0.9545377 0.9762813 0.9810512 1.0016750 1.0025333 1.0792830 1.0842558 1.1075770 1.1129915 1.1405390 1.1448925 1.2695053 1.2837428 1.2985018 1.3094387 1.3815710 1.3871412 1.4372898 1.4483036 1.5709605 1.5999427 1.6241570 1.6278066 1.6895539 1.6936185 1.7531160 1.7702334 1.8643126 1.8718736 1.9209357 1.9369464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 697.017 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.686 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.48148 0.41667 349 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3174531 -3.3171735 -3.3152969 -3.3150180 -3.3045184 -3.3044557 -1.6779730 -1.6770009 -0.7691191 -0.7655278 -0.4929904 -0.4909454 -0.4856108 -0.4839917 -0.3925050 -0.3852321 -0.1437065 -0.1361820 0.2604623 0.2611795 0.3546622 0.3570032 0.3652380 0.3672492 0.3700685 0.3741769 0.3905011 0.3923772 0.4313941 0.4409155 0.4714367 0.4770027 0.5019860 0.5046801 0.5368664 0.5406159 0.6730105 0.6748052 0.7034494 0.7056235 0.8585949 0.8627351 0.8699682 0.8707859 0.8902913 0.8924574 0.8967796 0.8972580 0.9044798 0.9048908 0.9102159 0.9112287 0.9199299 0.9235504 0.9532455 0.9564110 0.9739124 0.9788080 1.0054404 1.0063781 1.0749217 1.0789105 1.1075666 1.1127712 1.1351215 1.1386416 1.2684363 1.2832754 1.2976399 1.3068176 1.3829877 1.3897017 1.4445810 1.4560408 1.5828265 1.6131871 1.6266107 1.6271005 1.6916645 1.7007295 1.7472269 1.7593541 1.8468312 1.8561607 1.9252140 1.9376672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2426.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1120.696 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.536 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.48148 0.50000 350 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3174538 -3.3171737 -3.3152966 -3.3150181 -3.3045176 -3.3044554 -1.6779730 -1.6770010 -0.7691219 -0.7655314 -0.4929969 -0.4909242 -0.4855794 -0.4839500 -0.3925733 -0.3852989 -0.1436328 -0.1361348 0.2600388 0.2606068 0.3555260 0.3580003 0.3661784 0.3665933 0.3699731 0.3744295 0.3902147 0.3911443 0.4313447 0.4410643 0.4714177 0.4770950 0.5019593 0.5046383 0.5369430 0.5406223 0.6731345 0.6748449 0.7035835 0.7056499 0.8590084 0.8631676 0.8697275 0.8704998 0.8900743 0.8922909 0.8972531 0.8974494 0.9044028 0.9047478 0.9098942 0.9109270 0.9200449 0.9234190 0.9557268 0.9561935 0.9729904 0.9775993 1.0069116 1.0080214 1.0735540 1.0768352 1.1068805 1.1120476 1.1334347 1.1371390 1.2681604 1.2831378 1.2973779 1.3058299 1.3834860 1.3906468 1.4467996 1.4587106 1.5872210 1.6223136 1.6228926 1.6281165 1.6918444 1.7037229 1.7487155 1.7538482 1.8382511 1.8482207 1.9280577 1.9387154 1.9992311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1669.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 746.008 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.156 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.14815 0.14815 0.00000 351 MATRIX SIZE 1017 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3188820 -3.3176064 -3.3147977 -3.3135285 -3.3049524 -3.3040378 -1.6878418 -1.6738084 -0.7713601 -0.7011921 -0.5146353 -0.4852819 -0.4759349 -0.4723681 -0.4557751 -0.3588110 -0.2082989 -0.1120708 0.2911080 0.2945374 0.3212124 0.3292526 0.3373914 0.3462866 0.3536832 0.3750271 0.3804167 0.4011081 0.4157020 0.4308714 0.4618909 0.5157645 0.5347461 0.5471120 0.5483187 0.5816504 0.6267696 0.7164222 0.7291244 0.7453925 0.8324804 0.8604486 0.8759653 0.8852278 0.8872912 0.8906571 0.8942389 0.8977527 0.8978115 0.9102140 0.9111449 0.9151945 0.9242682 0.9244659 0.9286836 0.9449069 0.9915829 1.0009181 1.0304560 1.0364043 1.0511408 1.0620139 1.0667834 1.0718377 1.1585640 1.1660248 1.1898298 1.2661909 1.2755455 1.3010340 1.3181239 1.3528700 1.4111015 1.4632702 1.4803331 1.5044136 1.5551994 1.6121238 1.6770495 1.7419614 1.7697793 1.7702598 1.8284835 1.8809925 1.9067236 1.9616743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 770.602 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.156 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.14815 0.14815 0.08333 352 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188819 -3.3176068 -3.3147977 -3.3135285 -3.3049509 -3.3040396 -1.6878413 -1.6738091 -0.7713553 -0.7011906 -0.5147285 -0.4851645 -0.4759378 -0.4724561 -0.4557730 -0.3586447 -0.2084451 -0.1120332 0.2892100 0.2965829 0.3213350 0.3292083 0.3365694 0.3455440 0.3536336 0.3763853 0.3803797 0.4008593 0.4157788 0.4311076 0.4618898 0.5158478 0.5347370 0.5471027 0.5485312 0.5820337 0.6267813 0.7157568 0.7278254 0.7470589 0.8334449 0.8598689 0.8750253 0.8855588 0.8873968 0.8910544 0.8946201 0.8977630 0.8983495 0.9101597 0.9111312 0.9149539 0.9228204 0.9242126 0.9295314 0.9455707 0.9898862 1.0014092 1.0225211 1.0458925 1.0517797 1.0600266 1.0661939 1.0726655 1.1552085 1.1717486 1.1855300 1.2538998 1.2891871 1.2992700 1.3166581 1.3543765 1.4106584 1.4539607 1.4816210 1.5116503 1.5647708 1.6149347 1.6771943 1.7436706 1.7603057 1.7775404 1.8286870 1.8822586 1.9021248 1.9543115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1681.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 646.568 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.966 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.14815 0.16667 353 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188814 -3.3176058 -3.3147981 -3.3135285 -3.3049492 -3.3040396 -1.6878396 -1.6738110 -0.7713411 -0.7011901 -0.5149818 -0.4848393 -0.4759456 -0.4727032 -0.4557666 -0.3581899 -0.2088452 -0.1119300 0.2863874 0.2999154 0.3217098 0.3290369 0.3342115 0.3438774 0.3535295 0.3797774 0.3802751 0.4001817 0.4159797 0.4317183 0.4618936 0.5161146 0.5346994 0.5470835 0.5491076 0.5830454 0.6268183 0.7139586 0.7254593 0.7504367 0.8360360 0.8585282 0.8723312 0.8860339 0.8878243 0.8921396 0.8952867 0.8978632 0.8998093 0.9105307 0.9118031 0.9148906 0.9198603 0.9238103 0.9305539 0.9477159 0.9854953 1.0025717 1.0147030 1.0517257 1.0551912 1.0584723 1.0663959 1.0741053 1.1512950 1.1741369 1.1823410 1.2405809 1.2938635 1.3044395 1.3129343 1.3576387 1.4092907 1.4434214 1.4849105 1.5183439 1.5907919 1.6251945 1.6786140 1.7471513 1.7488635 1.7830336 1.8272749 1.8857450 1.8894389 1.9401971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 655.891 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.523 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.14815 0.25000 354 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188815 -3.3176061 -3.3147992 -3.3135298 -3.3049501 -3.3040418 -1.6878374 -1.6738138 -0.7713238 -0.7011890 -0.5153227 -0.4843826 -0.4759562 -0.4730586 -0.4557601 -0.3575671 -0.2093944 -0.1117906 0.2837371 0.3036512 0.3223351 0.3286393 0.3306662 0.3421013 0.3534588 0.3800875 0.3839261 0.3992140 0.4162317 0.4324797 0.4618928 0.5164672 0.5346396 0.5470494 0.5499328 0.5843548 0.6268676 0.7115758 0.7237646 0.7534660 0.8399233 0.8568561 0.8684117 0.8859626 0.8879663 0.8934312 0.8960081 0.8977793 0.9013170 0.9103773 0.9127407 0.9141276 0.9164666 0.9230994 0.9303511 0.9510825 0.9799014 1.0047080 1.0088762 1.0491727 1.0510059 1.0647795 1.0738955 1.0752430 1.1483753 1.1587697 1.1953414 1.2296925 1.2847779 1.3084727 1.3139952 1.3604221 1.4069235 1.4437874 1.4890681 1.5200560 1.6197458 1.6493145 1.6828657 1.7367959 1.7484149 1.7859544 1.8176593 1.8750202 1.8909308 1.9295651 1.9797257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 658.449 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.858 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.14815 0.33333 355 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188803 -3.3176060 -3.3147978 -3.3135294 -3.3049486 -3.3040421 -1.6878348 -1.6738165 -0.7713037 -0.7011847 -0.5156575 -0.4839063 -0.4759657 -0.4734366 -0.4557520 -0.3569415 -0.2099461 -0.1116513 0.2815780 0.3077516 0.3231819 0.3263933 0.3279829 0.3406474 0.3534719 0.3798615 0.3879276 0.3980337 0.4164894 0.4331763 0.4619011 0.5168290 0.5345864 0.5470303 0.5508204 0.5855884 0.6269188 0.7092890 0.7233033 0.7552379 0.8446804 0.8557114 0.8643948 0.8856319 0.8886498 0.8950771 0.8969428 0.8980977 0.9021369 0.9090011 0.9132580 0.9146266 0.9156353 0.9222181 0.9297721 0.9551932 0.9745203 1.0048726 1.0077055 1.0433353 1.0489961 1.0708510 1.0761556 1.0833169 1.1424646 1.1463369 1.2101290 1.2213959 1.2725274 1.3045794 1.3171753 1.3622170 1.4049870 1.4531737 1.4929123 1.5188802 1.6456208 1.6877056 1.6910438 1.7261851 1.7439595 1.7792609 1.8009251 1.8652324 1.8970206 1.9277763 1.9411353 1.9957371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 697.688 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.786 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.14815 0.41667 356 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188808 -3.3176060 -3.3147976 -3.3135311 -3.3049492 -3.3040428 -1.6878329 -1.6738186 -0.7712895 -0.7011843 -0.5158996 -0.4835422 -0.4759737 -0.4737321 -0.4557470 -0.3564823 -0.2103518 -0.1115500 0.2801585 0.3121537 0.3217650 0.3241360 0.3271331 0.3397070 0.3535378 0.3796692 0.3912235 0.3966360 0.4166729 0.4336388 0.4618951 0.5170978 0.5345408 0.5470104 0.5514983 0.5864157 0.6269544 0.7076510 0.7236619 0.7557556 0.8494391 0.8550301 0.8600095 0.8854253 0.8890388 0.8962574 0.8975062 0.8986176 0.9018838 0.9057973 0.9132562 0.9155614 0.9168335 0.9206038 0.9287550 0.9590678 0.9700527 1.0026394 1.0101171 1.0387468 1.0473387 1.0767192 1.0784463 1.0892173 1.1284511 1.1450738 1.2160592 1.2258950 1.2580491 1.3019165 1.3169753 1.3631639 1.4043384 1.4634777 1.4954701 1.5164218 1.6749781 1.7025155 1.7174898 1.7271350 1.7335157 1.7513000 1.7952357 1.8525494 1.9022243 1.9144162 1.9356398 1.9757372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1701.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 663.508 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.265 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.14815 0.50000 357 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3188800 -3.3176065 -3.3147971 -3.3135301 -3.3049489 -3.3040435 -1.6878322 -1.6738194 -0.7712844 -0.7011849 -0.5159870 -0.4834052 -0.4759758 -0.4738450 -0.4557450 -0.3563136 -0.2105006 -0.1115126 0.2796650 0.3160553 0.3177752 0.3247191 0.3265774 0.3393858 0.3535748 0.3795958 0.3929798 0.3955454 0.4167486 0.4337999 0.4618975 0.5171966 0.5345308 0.5470122 0.5517559 0.5867059 0.6269726 0.7070647 0.7239604 0.7557652 0.8529918 0.8548792 0.8567194 0.8852070 0.8893768 0.8969661 0.8978954 0.8993421 0.9017217 0.9043042 0.9136808 0.9155473 0.9188948 0.9192713 0.9283674 0.9611644 0.9676800 1.0019934 1.0112680 1.0368440 1.0467066 1.0768950 1.0831384 1.0905067 1.1223421 1.1446579 1.2142202 1.2403179 1.2440498 1.3009745 1.3165809 1.3634186 1.4042834 1.4679694 1.4964587 1.5150355 1.7069972 1.7085003 1.7124895 1.7190105 1.7236408 1.7548893 1.7906037 1.8420024 1.9042272 1.9066278 1.9462869 1.9610627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2417.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1026.676 Mflops Seclr4(Backtransform (CPU)) : 0.070 315.180 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.00000 358 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188962 -3.3173347 -3.3150769 -3.3135235 -3.3049197 -3.3040671 -1.6869302 -1.6737850 -0.7723091 -0.7092954 -0.5156695 -0.4881621 -0.4775199 -0.4722170 -0.4466677 -0.3560764 -0.2042579 -0.1119923 0.2914682 0.2955783 0.3171338 0.3331921 0.3402252 0.3459339 0.3557028 0.3749130 0.3785281 0.4032167 0.4191623 0.4276929 0.4638496 0.5143755 0.5312001 0.5410365 0.5435003 0.5804271 0.6289396 0.7044091 0.7233246 0.7373920 0.8394805 0.8598025 0.8804781 0.8849362 0.8868796 0.8908391 0.8953694 0.8971551 0.8977056 0.9110734 0.9113574 0.9147017 0.9220885 0.9247427 0.9308779 0.9515320 0.9917588 1.0079100 1.0317369 1.0399340 1.0499533 1.0523698 1.0718370 1.0793107 1.1644915 1.1704929 1.1999157 1.2653931 1.2755085 1.2987776 1.3242135 1.3443060 1.4073596 1.4549846 1.4894456 1.5038275 1.5681947 1.6323974 1.6800500 1.7234816 1.7891000 1.7921037 1.8311014 1.8794288 1.9182061 1.9654427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 801.286 Mflops Seclr4(Backtransform (CPU)) : 0.110 201.362 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.18519 0.08333 359 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188963 -3.3173349 -3.3150772 -3.3135235 -3.3049198 -3.3040682 -1.6869299 -1.6737857 -0.7723068 -0.7092954 -0.5157645 -0.4880358 -0.4775226 -0.4722889 -0.4466657 -0.3559670 -0.2043445 -0.1119848 0.2905705 0.2967049 0.3174656 0.3330952 0.3394485 0.3449245 0.3551052 0.3763506 0.3788959 0.4029953 0.4192442 0.4279047 0.4638294 0.5144312 0.5311864 0.5412154 0.5435291 0.5806460 0.6289602 0.7039377 0.7228530 0.7386391 0.8401868 0.8590502 0.8795128 0.8851219 0.8869206 0.8909026 0.8953072 0.8977010 0.8982614 0.9108741 0.9117343 0.9143399 0.9212242 0.9243658 0.9311585 0.9519581 0.9907234 1.0085480 1.0243683 1.0455970 1.0489547 1.0554093 1.0718820 1.0791149 1.1588258 1.1777165 1.1945783 1.2522076 1.2907686 1.2979358 1.3231044 1.3459434 1.4065850 1.4474695 1.4873433 1.5145133 1.5755125 1.6345695 1.6798265 1.7253693 1.7809612 1.7990558 1.8312696 1.8808400 1.9129126 1.9575560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1681.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 681.432 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.966 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.18519 0.16667 360 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188959 -3.3173346 -3.3150778 -3.3135238 -3.3049185 -3.3040680 -1.6869282 -1.6737874 -0.7722964 -0.7092944 -0.5160210 -0.4876880 -0.4775298 -0.4724895 -0.4466590 -0.3556677 -0.2045814 -0.1119635 0.2889214 0.2991066 0.3184346 0.3327512 0.3367443 0.3430879 0.3536731 0.3788516 0.3807494 0.4023909 0.4194629 0.4284556 0.4637784 0.5146115 0.5311436 0.5416955 0.5436401 0.5812214 0.6290177 0.7027363 0.7221163 0.7415061 0.8421906 0.8572544 0.8769734 0.8856889 0.8871507 0.8916070 0.8955374 0.8979021 0.8999600 0.9109475 0.9124973 0.9142066 0.9188159 0.9238076 0.9314386 0.9534555 0.9880890 1.0104232 1.0151514 1.0437717 1.0538958 1.0614600 1.0729376 1.0793306 1.1524615 1.1793257 1.1902967 1.2384383 1.2925833 1.3101224 1.3208128 1.3495102 1.4047463 1.4373439 1.4881292 1.5254547 1.5991229 1.6416858 1.6805076 1.7284353 1.7720544 1.8051528 1.8307254 1.8848344 1.8977021 1.9422444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1729.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 682.834 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.400 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.18519 0.25000 361 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188959 -3.3173349 -3.3150780 -3.3135247 -3.3049192 -3.3040701 -1.6869261 -1.6737900 -0.7722837 -0.7092936 -0.5163645 -0.4872080 -0.4775386 -0.4727764 -0.4466504 -0.3552582 -0.2049066 -0.1119344 0.2872502 0.3022144 0.3199476 0.3314619 0.3328094 0.3417342 0.3519172 0.3800729 0.3846453 0.4015184 0.4197660 0.4291370 0.4637100 0.5148478 0.5310858 0.5422107 0.5439677 0.5819115 0.6290941 0.7012264 0.7220203 0.7445733 0.8450128 0.8551257 0.8733686 0.8859541 0.8870768 0.8928773 0.8961418 0.8980935 0.9012323 0.9107349 0.9128476 0.9137689 0.9166646 0.9232348 0.9310926 0.9560535 0.9846669 1.0070638 1.0133535 1.0412736 1.0569885 1.0643866 1.0762834 1.0831155 1.1468665 1.1625059 1.2023793 1.2273286 1.2850882 1.3149907 1.3265188 1.3517508 1.4028158 1.4364270 1.4902526 1.5290578 1.6346883 1.6551722 1.6842937 1.7281465 1.7650277 1.8080950 1.8246628 1.8781381 1.8910993 1.9295063 1.9900829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1734.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1469.569 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.672 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.18519 0.33333 362 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188954 -3.3173348 -3.3150783 -3.3135249 -3.3049189 -3.3040703 -1.6869238 -1.6737926 -0.7722692 -0.7092920 -0.5167004 -0.4867203 -0.4775457 -0.4730791 -0.4466412 -0.3548474 -0.2052332 -0.1119053 0.2858346 0.3059716 0.3218104 0.3265079 0.3313546 0.3408636 0.3502690 0.3809997 0.3883865 0.4004933 0.4200885 0.4297453 0.4636422 0.5150957 0.5310230 0.5425045 0.5445771 0.5825003 0.6291739 0.6998338 0.7227929 0.7469007 0.8473119 0.8543310 0.8694276 0.8858488 0.8868234 0.8942673 0.8970476 0.8985512 0.9015921 0.9085961 0.9121373 0.9153620 0.9168826 0.9223729 0.9299797 0.9592384 0.9813043 1.0009614 1.0165243 1.0394833 1.0578407 1.0650196 1.0805609 1.0904296 1.1380034 1.1491117 1.2134332 1.2213647 1.2744995 1.3123435 1.3335590 1.3519040 1.4013979 1.4453644 1.4915720 1.5286947 1.6684466 1.6815962 1.6922623 1.7244102 1.7574352 1.8013766 1.8105124 1.8656652 1.8981355 1.9250784 1.9505969 1.9926077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1729.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 890.277 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.265 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.14815 0.18519 0.41667 363 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188952 -3.3173353 -3.3150774 -3.3135249 -3.3049183 -3.3040713 -1.6869220 -1.6737945 -0.7722584 -0.7092913 -0.5169420 -0.4863565 -0.4775503 -0.4733123 -0.4466348 -0.3545456 -0.2054733 -0.1118843 0.2848834 0.3103296 0.3207998 0.3239442 0.3300095 0.3403634 0.3491072 0.3816301 0.3911562 0.3994937 0.4203430 0.4301478 0.4635945 0.5152743 0.5309767 0.5426182 0.5451728 0.5828562 0.6292308 0.6988595 0.7239302 0.7481208 0.8476122 0.8565129 0.8655143 0.8855499 0.8864549 0.8954309 0.8979266 0.8992203 0.9014100 0.9054211 0.9122714 0.9166374 0.9185008 0.9214988 0.9284085 0.9619133 0.9787282 0.9971138 1.0192047 1.0382680 1.0567679 1.0660119 1.0877743 1.0958702 1.1230524 1.1450623 1.2112564 1.2323323 1.2618164 1.3103535 1.3355527 1.3520492 1.4007733 1.4568467 1.4910777 1.5271162 1.6943688 1.7015535 1.7153661 1.7268386 1.7460358 1.7737697 1.8007769 1.8606386 1.9038314 1.9171192 1.9347303 1.9731745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1691.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 732.127 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.14815 0.18519 0.50000 364 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188948 -3.3173354 -3.3150768 -3.3135255 -3.3049175 -3.3040711 -1.6869213 -1.6737951 -0.7722542 -0.7092906 -0.5170294 -0.4862214 -0.4775520 -0.4734002 -0.4466320 -0.3544349 -0.2055613 -0.1118762 0.2845478 0.3143839 0.3163845 0.3249450 0.3291720 0.3402019 0.3486938 0.3818547 0.3922604 0.3990015 0.4204393 0.4302865 0.4635772 0.5153409 0.5309613 0.5426443 0.5454146 0.5829707 0.6292518 0.6985063 0.7244837 0.7484497 0.8473829 0.8589031 0.8629490 0.8857757 0.8861982 0.8961036 0.8983225 0.8998503 0.9012431 0.9038440 0.9123214 0.9172996 0.9196893 0.9209018 0.9275837 0.9629933 0.9778999 0.9959378 1.0203109 1.0378437 1.0561337 1.0664014 1.0952255 1.0959670 1.1144241 1.1441411 1.2095201 1.2438222 1.2506780 1.3096393 1.3356765 1.3522545 1.4006877 1.4623253 1.4901005 1.5263330 1.7037200 1.7189005 1.7212876 1.7284895 1.7467266 1.7583686 1.7894478 1.8588251 1.9062092 1.9067397 1.9438409 1.9590385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 670.114 Mflops Seclr4(Backtransform (CPU)) : 0.090 243.691 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14815 0.22222 0.00000 365 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188748 -3.3170488 -3.3153722 -3.3135557 -3.3048828 -3.3041011 -1.6858781 -1.6737999 -0.7733178 -0.7180126 -0.5154992 -0.4909696 -0.4788705 -0.4724756 -0.4377420 -0.3543886 -0.1990787 -0.1121331 0.2882357 0.2973011 0.3154902 0.3376371 0.3438179 0.3459839 0.3569641 0.3724513 0.3792667 0.4057810 0.4230335 0.4249628 0.4657203 0.5114849 0.5269779 0.5347875 0.5400028 0.5782534 0.6321533 0.6924744 0.7168537 0.7304461 0.8437991 0.8622475 0.8820299 0.8840341 0.8886989 0.8894048 0.8954110 0.8960728 0.8985551 0.9116866 0.9120708 0.9143675 0.9190145 0.9251042 0.9352130 0.9565436 0.9889388 1.0124977 1.0325014 1.0350686 1.0391112 1.0562163 1.0860095 1.0906621 1.1711794 1.1723826 1.2147322 1.2649522 1.2766215 1.2932864 1.3291362 1.3394293 1.4050739 1.4463240 1.4993221 1.5041757 1.5823444 1.6532136 1.6871279 1.6950828 1.8063982 1.8193754 1.8462085 1.8807640 1.9239313 1.9713560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 652.995 Mflops Seclr4(Backtransform (CPU)) : 0.100 219.756 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.22222 0.08333 366 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188745 -3.3170483 -3.3153723 -3.3135558 -3.3048831 -3.3041022 -1.6858777 -1.6738005 -0.7733162 -0.7180116 -0.5155912 -0.4908404 -0.4788728 -0.4725311 -0.4377419 -0.3543288 -0.1991091 -0.1121510 0.2881129 0.2977482 0.3158571 0.3374274 0.3429014 0.3449746 0.3560241 0.3742241 0.3797724 0.4055353 0.4231804 0.4250965 0.4657039 0.5115327 0.5269616 0.5349794 0.5400009 0.5783003 0.6322016 0.6922732 0.7170851 0.7312094 0.8441417 0.8616959 0.8816367 0.8844394 0.8875679 0.8900319 0.8948659 0.8972907 0.8988710 0.9112181 0.9127445 0.9140496 0.9184279 0.9245934 0.9350992 0.9568200 0.9887718 1.0130553 1.0268880 1.0323986 1.0468321 1.0575964 1.0837859 1.0927694 1.1618261 1.1819706 1.2086701 1.2514286 1.2883130 1.2980420 1.3283024 1.3411994 1.4040248 1.4415111 1.4918295 1.5196953 1.5869669 1.6550486 1.6833777 1.7014862 1.8031710 1.8199627 1.8469645 1.8824057 1.9186280 1.9637296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1187.775 Mflops Seclr4(Backtransform (CPU)) : 0.110 199.778 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.22222 0.16667 367 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188741 -3.3170481 -3.3153727 -3.3135561 -3.3048821 -3.3041022 -1.6858762 -1.6738021 -0.7733096 -0.7180121 -0.5158397 -0.4904873 -0.4788776 -0.4726862 -0.4377415 -0.3541655 -0.1991922 -0.1122005 0.2877765 0.2990894 0.3169172 0.3363478 0.3394071 0.3440956 0.3540648 0.3775576 0.3815290 0.4048776 0.4235779 0.4254313 0.4656661 0.5116760 0.5269144 0.5355239 0.5399922 0.5784074 0.6323370 0.6917991 0.7178069 0.7332453 0.8447734 0.8603076 0.8798813 0.8851404 0.8863875 0.8908730 0.8949602 0.8982519 0.8999732 0.9108904 0.9137458 0.9138172 0.9170330 0.9238714 0.9346596 0.9577840 0.9881788 1.0124349 1.0200506 1.0321059 1.0520477 1.0634062 1.0814915 1.0952219 1.1528987 1.1849158 1.2008004 1.2371673 1.2891077 1.3146331 1.3267984 1.3463012 1.4019533 1.4339968 1.4891872 1.5355289 1.6040737 1.6607399 1.6811757 1.7109235 1.7964248 1.8198341 1.8471068 1.8870635 1.9038412 1.9487547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1082.822 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.234 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.14815 0.22222 0.25000 368 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188740 -3.3170488 -3.3153734 -3.3135559 -3.3048824 -3.3041041 -1.6858743 -1.6738044 -0.7733019 -0.7180115 -0.5161710 -0.4900059 -0.4788825 -0.4729076 -0.4377410 -0.3539424 -0.1993062 -0.1122684 0.2873068 0.3013204 0.3185027 0.3321347 0.3370598 0.3435597 0.3518662 0.3799966 0.3846871 0.4040272 0.4241112 0.4258096 0.4656143 0.5118690 0.5268481 0.5362637 0.5400230 0.5784648 0.6325116 0.6912698 0.7190617 0.7359079 0.8450173 0.8592434 0.8766836 0.8854289 0.8858857 0.8919337 0.8957927 0.8987620 0.9010151 0.9105653 0.9119448 0.9150275 0.9166469 0.9229339 0.9335627 0.9594488 0.9870290 1.0060483 1.0213773 1.0319757 1.0540173 1.0705408 1.0822134 1.0965996 1.1448861 1.1694003 1.2072561 1.2273032 1.2845279 1.3208232 1.3312425 1.3521585 1.4012874 1.4325659 1.4885680 1.5423843 1.6354516 1.6699661 1.6843770 1.7189154 1.7889106 1.8172882 1.8409163 1.8854666 1.8941806 1.9350157 1.9909424 1.9984580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 946.515 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.829 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.14815 0.22222 0.33333 369 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188738 -3.3170488 -3.3153733 -3.3135560 -3.3048818 -3.3041041 -1.6858721 -1.6738068 -0.7732923 -0.7180116 -0.5164931 -0.4895235 -0.4788864 -0.4731398 -0.4377404 -0.3537186 -0.1994207 -0.1123363 0.2868293 0.3044280 0.3199042 0.3269618 0.3354616 0.3431968 0.3498851 0.3816375 0.3877806 0.4032757 0.4246427 0.4260933 0.4655704 0.5120721 0.5267817 0.5369805 0.5401308 0.5784247 0.6326887 0.6908416 0.7206917 0.7384613 0.8441103 0.8598604 0.8733329 0.8844168 0.8861304 0.8932334 0.8969100 0.8994299 0.9013393 0.9079491 0.9113327 0.9163147 0.9184677 0.9219986 0.9317182 0.9614869 0.9858236 0.9993367 1.0252607 1.0321554 1.0552151 1.0746522 1.0872198 1.0973851 1.1354503 1.1545661 1.2078721 1.2293993 1.2763785 1.3193498 1.3376949 1.3545894 1.4018168 1.4406090 1.4870552 1.5433953 1.6743389 1.6797024 1.6956776 1.7250481 1.7792831 1.8113170 1.8221578 1.8731912 1.9020556 1.9286354 1.9569530 1.9841230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 852.660 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.22222 0.41667 370 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188738 -3.3170491 -3.3153737 -3.3135563 -3.3048818 -3.3041048 -1.6858705 -1.6738085 -0.7732855 -0.7180120 -0.5167239 -0.4891692 -0.4788879 -0.4733179 -0.4377398 -0.3535547 -0.1995049 -0.1123860 0.2864740 0.3083466 0.3179228 0.3253260 0.3336742 0.3430122 0.3485357 0.3827505 0.3897093 0.4028423 0.4250392 0.4262282 0.4655467 0.5122185 0.5267319 0.5374575 0.5402836 0.5783296 0.6328107 0.6905721 0.7221777 0.7402195 0.8427231 0.8619229 0.8699831 0.8833655 0.8859794 0.8942589 0.8980836 0.8999627 0.9007468 0.9051465 0.9112456 0.9173306 0.9209199 0.9213130 0.9291271 0.9627705 0.9856278 0.9943701 1.0288765 1.0322430 1.0559047 1.0767269 1.0942775 1.0987074 1.1216022 1.1478730 1.2034303 1.2404626 1.2657894 1.3180445 1.3407452 1.3544906 1.4019879 1.4534688 1.4831893 1.5425734 1.6856062 1.7106949 1.7170034 1.7329629 1.7647918 1.7917625 1.8043741 1.8676416 1.9082453 1.9252855 1.9371080 1.9690042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 842.229 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.888 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.22222 0.50000 371 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188752 -3.3170497 -3.3153732 -3.3135567 -3.3048820 -3.3041061 -1.6858699 -1.6738092 -0.7732828 -0.7180135 -0.5168072 -0.4890390 -0.4788886 -0.4733848 -0.4377405 -0.3534950 -0.1995359 -0.1124046 0.2863401 0.3122499 0.3138675 0.3259555 0.3326635 0.3429598 0.3480641 0.3831609 0.3903216 0.4027268 0.4251894 0.4262622 0.4655363 0.5122702 0.5267109 0.5376140 0.5403648 0.5782784 0.6328532 0.6904702 0.7227936 0.7408359 0.8421758 0.8635221 0.8677760 0.8828670 0.8861073 0.8944615 0.8988085 0.8998577 0.9006686 0.9037761 0.9111493 0.9178156 0.9204920 0.9230396 0.9273427 0.9631103 0.9862181 0.9922682 1.0307126 1.0317443 1.0561038 1.0773661 1.0970393 1.1050280 1.1097109 1.1463581 1.2015464 1.2506719 1.2559809 1.3175692 1.3415631 1.3542176 1.4019966 1.4609909 1.4795457 1.5420872 1.6875845 1.7251352 1.7326140 1.7489320 1.7579539 1.7636405 1.7978751 1.8659332 1.9111221 1.9175962 1.9398742 1.9603007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 734.617 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.872 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.14815 0.25926 0.00000 372 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188167 -3.3167518 -3.3156795 -3.3136237 -3.3048406 -3.3041415 -1.6847190 -1.6738748 -0.7742784 -0.7268981 -0.5143271 -0.4932313 -0.4802144 -0.4731247 -0.4292090 -0.3540616 -0.1927643 -0.1126640 0.2847271 0.2932598 0.3192344 0.3415812 0.3472310 0.3482230 0.3577167 0.3696879 0.3810213 0.4087093 0.4223865 0.4275135 0.4673418 0.5068637 0.5222432 0.5300297 0.5368324 0.5748250 0.6359712 0.6822740 0.7105029 0.7237127 0.8459656 0.8670572 0.8812673 0.8836883 0.8870661 0.8911572 0.8931309 0.8963172 0.8997926 0.9120569 0.9125087 0.9140313 0.9166360 0.9257326 0.9394167 0.9591154 0.9851251 1.0130416 1.0174587 1.0375425 1.0419603 1.0592749 1.1000303 1.1026971 1.1703442 1.1809794 1.2358067 1.2624319 1.2794632 1.2862238 1.3327674 1.3384934 1.4040707 1.4389449 1.5059862 1.5097851 1.5970435 1.6601808 1.6776840 1.6974152 1.8124614 1.8520327 1.8734118 1.8844623 1.9189141 1.9731122 1.9989412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3782.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1570.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 630.338 Mflops Seclr4(Backtransform (CPU)) : 0.110 198.200 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.25926 0.08333 373 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188168 -3.3167514 -3.3156793 -3.3136235 -3.3048402 -3.3041417 -1.6847185 -1.6738753 -0.7742768 -0.7268979 -0.5144132 -0.4931030 -0.4802160 -0.4731636 -0.4292143 -0.3540408 -0.1927473 -0.1127002 0.2844882 0.2938409 0.3195621 0.3408087 0.3458147 0.3480672 0.3568534 0.3718499 0.3813340 0.4083903 0.4224479 0.4277415 0.4673431 0.5069298 0.5222275 0.5302060 0.5368041 0.5747285 0.6360555 0.6823199 0.7110109 0.7242545 0.8459287 0.8664863 0.8813102 0.8838958 0.8866665 0.8909513 0.8930840 0.8972605 0.9001914 0.9114984 0.9131826 0.9140946 0.9163471 0.9252661 0.9390303 0.9592101 0.9859452 1.0124087 1.0174116 1.0327871 1.0484317 1.0599291 1.0946719 1.1077094 1.1634816 1.1868383 1.2266605 1.2530137 1.2805212 1.3011082 1.3320383 1.3404563 1.4031292 1.4365295 1.4974440 1.5254158 1.5996797 1.6602012 1.6792440 1.7007888 1.8116714 1.8476130 1.8744277 1.8865231 1.9155712 1.9656940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1751.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 1620.964 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.25926 0.16667 374 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188170 -3.3167517 -3.3156800 -3.3136235 -3.3048406 -3.3041417 -1.6847171 -1.6738768 -0.7742741 -0.7268999 -0.5146456 -0.4927558 -0.4802215 -0.4732727 -0.4292311 -0.3539848 -0.1927003 -0.1127998 0.2839627 0.2953723 0.3204735 0.3376511 0.3436574 0.3476932 0.3552404 0.3760146 0.3823661 0.4075946 0.4225279 0.4283543 0.4673472 0.5071032 0.5221750 0.5306829 0.5367348 0.5744319 0.6362846 0.6824632 0.7123994 0.7257769 0.8454746 0.8652435 0.8806698 0.8841036 0.8855748 0.8907348 0.8934376 0.8984194 0.9007537 0.9108059 0.9131473 0.9143567 0.9157057 0.9243531 0.9379991 0.9596928 0.9873960 1.0092761 1.0179679 1.0301320 1.0545979 1.0629519 1.0897382 1.1120476 1.1535662 1.1897039 1.2117711 1.2407713 1.2843192 1.3170789 1.3302416 1.3489690 1.4015017 1.4324993 1.4924937 1.5440570 1.6102896 1.6610150 1.6847017 1.7093308 1.8095088 1.8377287 1.8716475 1.8919939 1.9070968 1.9527403 1.9945572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) : 1.5 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5706.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1684.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 872.394 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.978 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.14815 0.25926 0.25000 375 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188164 -3.3167516 -3.3156804 -3.3136237 -3.3048404 -3.3041426 -1.6847153 -1.6738789 -0.7742706 -0.7269002 -0.5149526 -0.4922854 -0.4802279 -0.4734282 -0.4292527 -0.3539083 -0.1926357 -0.1129359 0.2834510 0.2974878 0.3216958 0.3328367 0.3420205 0.3473154 0.3535128 0.3795639 0.3842620 0.4067341 0.4224495 0.4291804 0.4673620 0.5073429 0.5221029 0.5313689 0.5366576 0.5739634 0.6365898 0.6827184 0.7143541 0.7279961 0.8444058 0.8645284 0.8786094 0.8832592 0.8859552 0.8913654 0.8946416 0.8992043 0.9010669 0.9100482 0.9114177 0.9158162 0.9162046 0.9234527 0.9364150 0.9607457 0.9881918 1.0042277 1.0200903 1.0314702 1.0561793 1.0693084 1.0884972 1.1134911 1.1446026 1.1765791 1.2064295 1.2357586 1.2839795 1.3241949 1.3286085 1.3619626 1.4025255 1.4318726 1.4893436 1.5546731 1.6344388 1.6637281 1.6951101 1.7199789 1.8065299 1.8246626 1.8585405 1.8938613 1.9027034 1.9431262 1.9775153 1.9944939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 654.934 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.829 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.25926 0.33333 376 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188167 -3.3167517 -3.3156806 -3.3136238 -3.3048401 -3.3041431 -1.6847134 -1.6738810 -0.7742658 -0.7269028 -0.5152502 -0.4918188 -0.4802335 -0.4735918 -0.4292746 -0.3538321 -0.1925708 -0.1130726 0.2830953 0.2998548 0.3221543 0.3291878 0.3401090 0.3470950 0.3520062 0.3818348 0.3863530 0.4062676 0.4221365 0.4299934 0.4673910 0.5075816 0.5220320 0.5320767 0.5365940 0.5734214 0.6368870 0.6830234 0.7164051 0.7303934 0.8425819 0.8648196 0.8759240 0.8817644 0.8862196 0.8922153 0.8960217 0.9000065 0.9011246 0.9074667 0.9107839 0.9164830 0.9183895 0.9228256 0.9342043 0.9615084 0.9884293 0.9991298 1.0230864 1.0347978 1.0552579 1.0760759 1.0912866 1.1109547 1.1368314 1.1605974 1.2007105 1.2407128 1.2789230 1.3251046 1.3296738 1.3687928 1.4065482 1.4389470 1.4854131 1.5570948 1.6673540 1.6695662 1.7108841 1.7306712 1.8001971 1.8087037 1.8380536 1.8822966 1.9103794 1.9402097 1.9541465 1.9771246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 653.441 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.25926 0.41667 377 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188170 -3.3167526 -3.3156804 -3.3136238 -3.3048403 -3.3041438 -1.6847119 -1.6738825 -0.7742623 -0.7269046 -0.5154623 -0.4914787 -0.4802368 -0.4737170 -0.4292905 -0.3537760 -0.1925231 -0.1131732 0.2829097 0.3019908 0.3203677 0.3290386 0.3379699 0.3470364 0.3510279 0.3832960 0.3874949 0.4063208 0.4217257 0.4305835 0.4674138 0.5077572 0.5219797 0.5326071 0.5365663 0.5729737 0.6370958 0.6832582 0.7179941 0.7322592 0.8408326 0.8661609 0.8731318 0.8805048 0.8862890 0.8929446 0.8975609 0.9001514 0.9008349 0.9050845 0.9105682 0.9173539 0.9196886 0.9238227 0.9313233 0.9615003 0.9894737 0.9949432 1.0255302 1.0387812 1.0532949 1.0831787 1.0956925 1.1050863 1.1284309 1.1518411 1.1953068 1.2501020 1.2707089 1.3243512 1.3313231 1.3701019 1.4089035 1.4529379 1.4786929 1.5565253 1.6713358 1.7061127 1.7315733 1.7403618 1.7817094 1.7903159 1.8229175 1.8702830 1.9170915 1.9348962 1.9414545 1.9677602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1768.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1429.236 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.080 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.25926 0.50000 378 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188174 -3.3167533 -3.3156816 -3.3136239 -3.3048402 -3.3041447 -1.6847114 -1.6738831 -0.7742609 -0.7269060 -0.5155387 -0.4913546 -0.4802381 -0.4737640 -0.4292967 -0.3537559 -0.1925056 -0.1132106 0.2828549 0.3029471 0.3191302 0.3297611 0.3368145 0.3470383 0.3506942 0.3838709 0.3877410 0.4064559 0.4215272 0.4307942 0.4674227 0.5078181 0.5219593 0.5327989 0.5365603 0.5728002 0.6371708 0.6833440 0.7185955 0.7329696 0.8400404 0.8671326 0.8716816 0.8799432 0.8863938 0.8931338 0.8988332 0.8991387 0.9012999 0.9038592 0.9104447 0.9178225 0.9196115 0.9256510 0.9290720 0.9613008 0.9917455 0.9917743 1.0264296 1.0407686 1.0520275 1.0883992 1.0964763 1.1018403 1.1236016 1.1497862 1.1932581 1.2591258 1.2621692 1.3240306 1.3318926 1.3701080 1.4094652 1.4654210 1.4696995 1.5560552 1.6727848 1.7276919 1.7447403 1.7535666 1.7643012 1.7695276 1.8191690 1.8650306 1.9197576 1.9281834 1.9416260 1.9661218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 794.202 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.751 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.29630 0.00000 379 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187243 -3.3164481 -3.3159941 -3.3137264 -3.3047942 -3.3041859 -1.6834889 -1.6740317 -0.7750588 -0.7355748 -0.5123672 -0.4946941 -0.4816795 -0.4742045 -0.4211063 -0.3552099 -0.1854172 -0.1137929 0.2808550 0.2862417 0.3254881 0.3431140 0.3511702 0.3534630 0.3585360 0.3675315 0.3832113 0.4119420 0.4200506 0.4322328 0.4684794 0.5009561 0.5172726 0.5266721 0.5337819 0.5699969 0.6400949 0.6745102 0.7049122 0.7171351 0.8474054 0.8721563 0.8794305 0.8826362 0.8847496 0.8908266 0.8941760 0.8964902 0.9007244 0.9112845 0.9123111 0.9139573 0.9160304 0.9261609 0.9431143 0.9584340 0.9820766 1.0034053 1.0137640 1.0329327 1.0512344 1.0634705 1.1115128 1.1130578 1.1656021 1.1943887 1.2548106 1.2619387 1.2820474 1.2843318 1.3348471 1.3406958 1.4047098 1.4322988 1.5088570 1.5225789 1.6111770 1.6315437 1.6936633 1.7092770 1.8176870 1.8813821 1.8837350 1.8901623 1.9193173 1.9625047 1.9884477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1630.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 661.671 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.433 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.29630 0.08333 380 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187240 -3.3164482 -3.3159942 -3.3137264 -3.3047937 -3.3041853 -1.6834885 -1.6740322 -0.7750584 -0.7355753 -0.5124453 -0.4945706 -0.4816830 -0.4742268 -0.4211214 -0.3552172 -0.1853641 -0.1138366 0.2801507 0.2870558 0.3259061 0.3417083 0.3502298 0.3534542 0.3581858 0.3696642 0.3832632 0.4114807 0.4200414 0.4325955 0.4684852 0.5010412 0.5172567 0.5268129 0.5337485 0.5698116 0.6402075 0.6746885 0.7053363 0.7176561 0.8471717 0.8713519 0.8798629 0.8826140 0.8848031 0.8912030 0.8930331 0.8974147 0.9010533 0.9111714 0.9126528 0.9138006 0.9159652 0.9259503 0.9423605 0.9587363 0.9835321 1.0043007 1.0116289 1.0337685 1.0526533 1.0640537 1.1045067 1.1194923 1.1617274 1.1962684 1.2376540 1.2627737 1.2751414 1.3049833 1.3342177 1.3428912 1.4043005 1.4314984 1.5053114 1.5321149 1.6125106 1.6335434 1.6948309 1.7114509 1.8167282 1.8724464 1.8838910 1.8951046 1.9194408 1.9552422 1.9896175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1404.163 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.302 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.29630 0.16667 381 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187238 -3.3164482 -3.3159944 -3.3137270 -3.3047936 -3.3041857 -1.6834873 -1.6740335 -0.7750584 -0.7355775 -0.5126546 -0.4942374 -0.4816928 -0.4742899 -0.4211624 -0.3552381 -0.1852188 -0.1139573 0.2788455 0.2886471 0.3270534 0.3382261 0.3488347 0.3530322 0.3574074 0.3741101 0.3834802 0.4103884 0.4198647 0.4335377 0.4685046 0.5012618 0.5172058 0.5272073 0.5336467 0.5692758 0.6405085 0.6751817 0.7065561 0.7190785 0.8464239 0.8697595 0.8802293 0.8820100 0.8848679 0.8916085 0.8919301 0.8983718 0.9015822 0.9103758 0.9124956 0.9135390 0.9158656 0.9250119 0.9405592 0.9595438 0.9865407 1.0059897 1.0080630 1.0351233 1.0559799 1.0655516 1.0979211 1.1249923 1.1534350 1.1955199 1.2169522 1.2511879 1.2843895 1.3179588 1.3325179 1.3548237 1.4039419 1.4303635 1.5008323 1.5496435 1.6185447 1.6387411 1.6990975 1.7174832 1.8141565 1.8577334 1.8792551 1.9019286 1.9150155 1.9469451 1.9846878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 871.115 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.858 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.29630 0.25000 382 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187248 -3.3164485 -3.3159948 -3.3137266 -3.3047943 -3.3041864 -1.6834857 -1.6740352 -0.7750586 -0.7355819 -0.5129305 -0.4937884 -0.4817054 -0.4743810 -0.4212188 -0.3552671 -0.1850194 -0.1141237 0.2777086 0.2901423 0.3285699 0.3345431 0.3472612 0.3524998 0.3564191 0.3785202 0.3839655 0.4093221 0.4192759 0.4347609 0.4685481 0.5015630 0.5171368 0.5277695 0.5335215 0.5685048 0.6409139 0.6758714 0.7083472 0.7210523 0.8449196 0.8685746 0.8794562 0.8807472 0.8851691 0.8911588 0.8934673 0.8991190 0.9018354 0.9093581 0.9110228 0.9146556 0.9164771 0.9244948 0.9384032 0.9603611 0.9889711 1.0018877 1.0117765 1.0367574 1.0584843 1.0682139 1.0943899 1.1278561 1.1447756 1.1819815 1.2046653 1.2481284 1.2883907 1.3209149 1.3305255 1.3726204 1.4065842 1.4313737 1.4963591 1.5631875 1.6355485 1.6456049 1.7079082 1.7263777 1.8105631 1.8395754 1.8664564 1.9010815 1.9116786 1.9480673 1.9688610 1.9954952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 834.947 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.566 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.29630 0.33333 383 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187246 -3.3164482 -3.3159946 -3.3137261 -3.3047933 -3.3041869 -1.6834840 -1.6740370 -0.7750581 -0.7355846 -0.5131955 -0.4933452 -0.4817175 -0.4744771 -0.4212735 -0.3552959 -0.1848182 -0.1142911 0.2769610 0.2911776 0.3291529 0.3329376 0.3451614 0.3522336 0.3554774 0.3817133 0.3846797 0.4089478 0.4181977 0.4359201 0.4686071 0.5018600 0.5170686 0.5283811 0.5334086 0.5676835 0.6413122 0.6765516 0.7102967 0.7230461 0.8432205 0.8683537 0.8776235 0.8793486 0.8857479 0.8915212 0.8953009 0.9000252 0.9019872 0.9073301 0.9103740 0.9158885 0.9174122 0.9249993 0.9363700 0.9602572 0.9906464 0.9982829 1.0166215 1.0398202 1.0580959 1.0721397 1.0946812 1.1254459 1.1390167 1.1650616 1.1965034 1.2518154 1.2869577 1.3221800 1.3289108 1.3817175 1.4144566 1.4379019 1.4908064 1.5676370 1.6525533 1.6654184 1.7218877 1.7365216 1.8042132 1.8172610 1.8499620 1.8856271 1.9211942 1.9432802 1.9583461 1.9780444 1.9996027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.2 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 860.427 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.29630 0.41667 384 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187249 -3.3164485 -3.3159952 -3.3137261 -3.3047935 -3.3041879 -1.6834828 -1.6740384 -0.7750576 -0.7355883 -0.5133836 -0.4930241 -0.4817261 -0.4745514 -0.4213139 -0.3553176 -0.1846702 -0.1144152 0.2765866 0.2916921 0.3280942 0.3342303 0.3428390 0.3522381 0.3548029 0.3835570 0.3851295 0.4094471 0.4168683 0.4367311 0.4686593 0.5020772 0.5170149 0.5288510 0.5333221 0.5670433 0.6415928 0.6770443 0.7118293 0.7245075 0.8417519 0.8688527 0.8756803 0.8780113 0.8859603 0.8919576 0.8971034 0.9001430 0.9021090 0.9054330 0.9099630 0.9167713 0.9176834 0.9265192 0.9339456 0.9593402 0.9921105 0.9956355 1.0202885 1.0440743 1.0552564 1.0760999 1.0978626 1.1177486 1.1357227 1.1549523 1.1906543 1.2575166 1.2825766 1.3232663 1.3279104 1.3833849 1.4198838 1.4515211 1.4830225 1.5674796 1.6578177 1.7009200 1.7389282 1.7463465 1.7845779 1.7956662 1.8413993 1.8700622 1.9251893 1.9315179 1.9621391 1.9692495 1.9879983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 907.015 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.445 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.14815 0.29630 0.50000 385 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187251 -3.3164485 -3.3159962 -3.3137263 -3.3047936 -3.3041886 -1.6834823 -1.6740389 -0.7750571 -0.7355897 -0.5134513 -0.4929073 -0.4817291 -0.4745795 -0.4213289 -0.3553258 -0.1846159 -0.1144611 0.2764808 0.2918293 0.3275958 0.3352516 0.3415846 0.3522929 0.3545475 0.3843756 0.3850243 0.4099321 0.4161463 0.4370202 0.4686796 0.5021553 0.5169942 0.5290256 0.5332902 0.5668014 0.6416965 0.6772245 0.7124135 0.7250463 0.8411794 0.8692041 0.8747828 0.8774845 0.8860339 0.8920731 0.8979713 0.8996291 0.9024099 0.9043501 0.9098833 0.9174560 0.9175442 0.9279329 0.9320856 0.9587865 0.9932244 0.9943351 1.0216903 1.0472497 1.0526061 1.0778714 1.1010956 1.1121531 1.1338265 1.1524512 1.1885307 1.2606490 1.2798408 1.3237048 1.3275641 1.3834494 1.4212830 1.4617165 1.4760606 1.5670052 1.6597889 1.7251593 1.7461964 1.7571281 1.7621611 1.7829241 1.8414904 1.8618059 1.9205289 1.9325193 1.9619536 1.9724649 1.9802875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3793.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1625.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 767.185 Mflops Seclr4(Backtransform (CPU)) : 0.090 245.549 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.33333 0.00000 386 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185974 -3.3163112 -3.3161416 -3.3138617 -3.3047426 -3.3042339 -1.6822259 -1.6742911 -0.7755112 -0.7437366 -0.5098265 -0.4952783 -0.4833262 -0.4757401 -0.4133855 -0.3577811 -0.1772382 -0.1157397 0.2766692 0.2788299 0.3315099 0.3430030 0.3566227 0.3587610 0.3598891 0.3671275 0.3856360 0.4155015 0.4177041 0.4369770 0.4688869 0.4944421 0.5125000 0.5241635 0.5308487 0.5639073 0.6443462 0.6692168 0.7004534 0.7109512 0.8487821 0.8767316 0.8770373 0.8805821 0.8827241 0.8902132 0.8963292 0.8966974 0.9018633 0.9098707 0.9125661 0.9136868 0.9165945 0.9269907 0.9459811 0.9547288 0.9806341 0.9946715 1.0127170 1.0253315 1.0618030 1.0692164 1.1193023 1.1196002 1.1608511 1.2093174 1.2445974 1.2816803 1.2841310 1.2971791 1.3351835 1.3451566 1.4080330 1.4254875 1.5109230 1.5390203 1.6052915 1.6229063 1.7069107 1.7214526 1.8220610 1.8507250 1.8875420 1.9055328 1.9457264 1.9537232 1.9831835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 684.115 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.751 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.33333 0.08333 387 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185979 -3.3163115 -3.3161415 -3.3138619 -3.3047433 -3.3042338 -1.6822255 -1.6742915 -0.7755116 -0.7437379 -0.5098949 -0.4951626 -0.4833321 -0.4757468 -0.4134116 -0.3578076 -0.1771616 -0.1157801 0.2752322 0.2799958 0.3320987 0.3417227 0.3554358 0.3587439 0.3612228 0.3682645 0.3854388 0.4145514 0.4179537 0.4374916 0.4688686 0.4945356 0.5124877 0.5242632 0.5308228 0.5637083 0.6444533 0.6694166 0.7006101 0.7115378 0.8484863 0.8742876 0.8791704 0.8804662 0.8828369 0.8905587 0.8948357 0.8977405 0.9020586 0.9098354 0.9125880 0.9134259 0.9163959 0.9266233 0.9444495 0.9561034 0.9820881 0.9957978 1.0099905 1.0278544 1.0613949 1.0699843 1.1118076 1.1262912 1.1582793 1.2082494 1.2372503 1.2645599 1.2935059 1.3101332 1.3345002 1.3479713 1.4082976 1.4255902 1.5124360 1.5424790 1.6079715 1.6243619 1.7071831 1.7230070 1.8204952 1.8491553 1.8883230 1.9037736 1.9400414 1.9520200 1.9839650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1704.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 663.164 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.902 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.14815 0.33333 0.16667 388 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185979 -3.3163115 -3.3161417 -3.3138620 -3.3047424 -3.3042342 -1.6822244 -1.6742925 -0.7755135 -0.7437418 -0.5100777 -0.4948502 -0.4833484 -0.4757652 -0.4134816 -0.3578794 -0.1769513 -0.1158914 0.2731945 0.2812403 0.3337272 0.3391403 0.3541176 0.3581554 0.3619452 0.3720557 0.3849164 0.4127063 0.4179247 0.4388372 0.4688088 0.4947793 0.5124436 0.5245544 0.5307793 0.5631489 0.6447545 0.6699530 0.7011811 0.7130156 0.8477777 0.8719866 0.8795965 0.8807892 0.8833095 0.8914613 0.8931347 0.8985463 0.9026337 0.9095081 0.9121886 0.9133508 0.9162790 0.9263864 0.9417605 0.9583172 0.9853200 0.9990877 1.0055154 1.0318868 1.0606634 1.0718017 1.1046482 1.1318268 1.1518346 1.2006203 1.2216070 1.2559560 1.2994233 1.3197864 1.3327949 1.3625096 1.4095257 1.4261398 1.5131743 1.5536154 1.6159526 1.6289162 1.7090238 1.7273794 1.8164998 1.8442939 1.8855870 1.9030997 1.9210695 1.9557429 1.9827067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1797.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1007.334 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.976 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.14815 0.33333 0.25000 389 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185978 -3.3163120 -3.3161410 -3.3138626 -3.3047432 -3.3042342 -1.6822232 -1.6742940 -0.7755176 -0.7437475 -0.5103169 -0.4944313 -0.4833704 -0.4757943 -0.4135762 -0.3579784 -0.1766623 -0.1160453 0.2714885 0.2817326 0.3359122 0.3371410 0.3525745 0.3576202 0.3613954 0.3769555 0.3842146 0.4109106 0.4171974 0.4405420 0.4687418 0.4951062 0.5123800 0.5249624 0.5307382 0.5623467 0.6451709 0.6706696 0.7022617 0.7147838 0.8466471 0.8704819 0.8786259 0.8805265 0.8839334 0.8918976 0.8932726 0.8991246 0.9029357 0.9090124 0.9109082 0.9139766 0.9163854 0.9265166 0.9396044 0.9595900 0.9885686 1.0001076 1.0058787 1.0353160 1.0597929 1.0737178 1.0996416 1.1357900 1.1438131 1.1830917 1.2095097 1.2554341 1.3039683 1.3191982 1.3308322 1.3828836 1.4136549 1.4282863 1.5103862 1.5670804 1.6284191 1.6392060 1.7145189 1.7339448 1.8110754 1.8346971 1.8734058 1.8984389 1.9104294 1.9567016 1.9772257 1.9910966 1.9956655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 697.119 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.021 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.14815 0.33333 0.33333 390 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185979 -3.3163125 -3.3161408 -3.3138624 -3.3047429 -3.3042351 -1.6822218 -1.6742955 -0.7755202 -0.7437535 -0.5105454 -0.4940197 -0.4833918 -0.4758270 -0.4136710 -0.3580772 -0.1763711 -0.1162019 0.2703283 0.2815256 0.3359332 0.3386605 0.3504518 0.3575188 0.3604526 0.3812737 0.3834897 0.4098286 0.4158158 0.4421288 0.4686855 0.4954212 0.5123157 0.5253918 0.5307262 0.5614996 0.6455940 0.6713666 0.7036748 0.7162522 0.8455548 0.8698855 0.8774040 0.8792384 0.8845014 0.8915486 0.8953178 0.8998812 0.9030232 0.9076447 0.9100251 0.9147558 0.9166679 0.9273593 0.9379815 0.9592073 0.9914423 0.9974752 1.0115583 1.0386353 1.0590841 1.0747265 1.0978447 1.1340348 1.1393044 1.1651750 1.2006404 1.2582225 1.3054258 1.3173498 1.3292262 1.3933857 1.4231538 1.4355436 1.5047674 1.5743779 1.6390899 1.6630153 1.7244457 1.7417337 1.8038592 1.8164883 1.8591397 1.8836860 1.9118258 1.9478002 1.9741900 1.9770800 1.9859629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1729.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 651.221 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.582 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.33333 0.41667 391 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185986 -3.3163132 -3.3161414 -3.3138626 -3.3047430 -3.3042354 -1.6822207 -1.6742966 -0.7755220 -0.7437573 -0.5107065 -0.4937222 -0.4834079 -0.4758531 -0.4137403 -0.3581499 -0.1761565 -0.1163184 0.2697174 0.2810410 0.3359657 0.3407581 0.3481874 0.3578667 0.3594888 0.3828630 0.3841547 0.4098470 0.4140687 0.4432310 0.4686514 0.4956481 0.5122655 0.5257133 0.5307374 0.5608491 0.6459046 0.6718644 0.7049428 0.7171013 0.8448696 0.8698299 0.8762926 0.8779367 0.8849726 0.8915073 0.8971042 0.9002881 0.9031910 0.9059127 0.9095178 0.9151067 0.9166771 0.9288889 0.9366419 0.9576625 0.9938689 0.9957222 1.0159808 1.0421991 1.0578412 1.0748878 1.0990454 1.1261796 1.1381980 1.1550432 1.1948251 1.2611159 1.3040207 1.3171323 1.3282072 1.3954980 1.4283696 1.4508349 1.4970461 1.5758598 1.6464753 1.6951904 1.7350466 1.7514291 1.7852751 1.7965632 1.8538767 1.8703910 1.9066637 1.9448214 1.9592433 1.9736470 1.9873179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 658.113 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.445 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.33333 0.50000 392 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185990 -3.3163131 -3.3161421 -3.3138626 -3.3047427 -3.3042361 -1.6822203 -1.6742970 -0.7755224 -0.7437590 -0.5107643 -0.4936141 -0.4834135 -0.4758633 -0.4137657 -0.3581768 -0.1760777 -0.1163611 0.2695392 0.2807999 0.3361404 0.3417525 0.3470184 0.3583636 0.3588016 0.3826387 0.3851182 0.4103454 0.4129631 0.4436263 0.4686401 0.4957293 0.5122452 0.5258287 0.5307472 0.5606028 0.6460169 0.6720501 0.7054675 0.7173617 0.8446411 0.8699151 0.8759029 0.8773144 0.8851598 0.8914903 0.8978253 0.8999632 0.9038883 0.9046062 0.9095273 0.9153883 0.9167898 0.9296813 0.9358546 0.9568603 0.9948294 0.9951098 1.0176478 1.0441450 1.0568316 1.0748426 1.1006343 1.1217884 1.1366842 1.1529268 1.1927850 1.2623180 1.3029978 1.3172994 1.3278680 1.3957234 1.4297215 1.4597572 1.4918582 1.5757797 1.6493130 1.7159381 1.7410964 1.7580963 1.7652024 1.7880331 1.8581339 1.8600938 1.9029507 1.9478009 1.9508564 1.9719185 1.9891165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1717.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1002.726 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.422 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.37037 0.00000 393 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184381 -3.3166269 -3.3158343 -3.3140291 -3.3046888 -3.3042860 -1.6809673 -1.6746704 -0.7754769 -0.7511512 -0.5069000 -0.4950500 -0.4851448 -0.4777150 -0.4059649 -0.3616084 -0.1685063 -0.1187089 0.2722200 0.2723861 0.3360662 0.3423639 0.3609513 0.3612599 0.3630953 0.3711096 0.3882549 0.4152668 0.4194353 0.4410675 0.4685318 0.4879174 0.5084860 0.5215122 0.5287240 0.5570004 0.6485550 0.6659687 0.6972206 0.7054407 0.8503803 0.8729923 0.8787024 0.8808372 0.8814315 0.8902618 0.8968903 0.8979561 0.9027166 0.9085702 0.9124095 0.9137735 0.9166439 0.9275382 0.9479690 0.9491882 0.9809785 0.9892517 1.0115751 1.0166570 1.0729394 1.0758276 1.1206179 1.1229230 1.1590347 1.2147647 1.2448216 1.2837336 1.2909950 1.3227661 1.3357182 1.3511530 1.4144427 1.4181479 1.5087161 1.5589834 1.5894145 1.6299091 1.7144355 1.7326051 1.7974385 1.8376533 1.8805267 1.9025414 1.9349361 1.9850032 1.9887134 1.9955701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1786.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 915.173 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.312 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.37037 0.08333 394 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184380 -3.3166272 -3.3158349 -3.3140286 -3.3046892 -3.3042859 -1.6809670 -1.6746707 -0.7754783 -0.7511530 -0.5069578 -0.4949451 -0.4851533 -0.4777066 -0.4060008 -0.3616466 -0.1684175 -0.1187355 0.2701267 0.2738012 0.3368280 0.3416553 0.3595394 0.3626412 0.3646654 0.3708182 0.3878549 0.4145100 0.4192796 0.4417789 0.4684184 0.4880102 0.5084728 0.5215516 0.5287716 0.5568532 0.6486225 0.6660975 0.6970567 0.7060838 0.8501921 0.8723349 0.8783799 0.8809777 0.8821721 0.8905961 0.8960363 0.8980767 0.9029141 0.9084800 0.9124937 0.9135922 0.9165319 0.9275204 0.9444238 0.9528782 0.9819059 0.9905727 1.0084077 1.0197406 1.0717534 1.0768910 1.1152109 1.1274376 1.1567186 1.2104112 1.2437917 1.2661245 1.3049917 1.3272197 1.3343164 1.3552971 1.4141124 1.4198942 1.5126311 1.5591281 1.5934380 1.6310697 1.7137190 1.7336677 1.7966439 1.8360605 1.8827290 1.9005183 1.9277366 1.9837893 1.9891608 1.9955491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1629.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 652.639 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.37037 0.16667 395 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184386 -3.3166271 -3.3158347 -3.3140291 -3.3046884 -3.3042864 -1.6809662 -1.6746714 -0.7754818 -0.7511588 -0.5071119 -0.4946616 -0.4851762 -0.4776835 -0.4060982 -0.3617509 -0.1681740 -0.1188093 0.2677744 0.2742690 0.3389148 0.3405228 0.3588494 0.3618710 0.3693248 0.3703696 0.3867388 0.4125668 0.4187794 0.4436109 0.4680970 0.4882671 0.5084380 0.5216745 0.5289002 0.5564464 0.6488152 0.6664310 0.6969040 0.7075287 0.8497340 0.8711457 0.8776686 0.8809100 0.8834959 0.8915919 0.8946632 0.8983617 0.9034239 0.9084516 0.9122680 0.9135551 0.9162291 0.9275898 0.9414438 0.9567199 0.9840013 0.9943815 1.0046501 1.0236636 1.0690222 1.0789934 1.1088281 1.1319234 1.1506392 1.1974747 1.2349003 1.2584111 1.3101988 1.3312251 1.3334681 1.3717099 1.4151525 1.4227072 1.5210272 1.5617780 1.6042656 1.6344383 1.7129154 1.7365017 1.7942949 1.8325259 1.8854671 1.8950503 1.9115198 1.9778048 1.9873187 1.9958039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 643.347 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.544 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.37037 0.25000 396 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184388 -3.3166279 -3.3158345 -3.3140301 -3.3046893 -3.3042861 -1.6809652 -1.6746727 -0.7754881 -0.7511660 -0.5073120 -0.4942827 -0.4852066 -0.4776549 -0.4062310 -0.3618943 -0.1678391 -0.1189126 0.2657015 0.2737130 0.3399134 0.3422031 0.3578272 0.3611335 0.3686905 0.3755441 0.3851038 0.4100435 0.4179179 0.4459489 0.4676318 0.4886045 0.5083825 0.5218376 0.5291153 0.5558470 0.6491098 0.6668731 0.6971839 0.7089626 0.8492444 0.8700823 0.8768814 0.8806099 0.8843321 0.8924248 0.8940479 0.8987389 0.9036616 0.9082852 0.9111390 0.9138367 0.9159935 0.9280376 0.9397047 0.9589727 0.9865112 0.9983153 1.0039274 1.0267969 1.0659265 1.0807065 1.1037185 1.1353857 1.1427010 1.1789530 1.2228866 1.2603435 1.3113282 1.3276365 1.3346782 1.3930945 1.4183481 1.4274137 1.5255598 1.5701471 1.6189479 1.6420147 1.7148553 1.7402190 1.7906895 1.8269870 1.8784974 1.8832765 1.9026996 1.9663152 1.9768754 1.9977720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1818.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 997.615 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.991 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.37037 0.33333 397 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184388 -3.3166285 -3.3158346 -3.3140301 -3.3046886 -3.3042870 -1.6809641 -1.6746739 -0.7754936 -0.7511737 -0.5075019 -0.4939119 -0.4852365 -0.4776291 -0.4063637 -0.3620376 -0.1675016 -0.1190188 0.2642094 0.2725345 0.3406774 0.3455014 0.3558498 0.3609995 0.3674524 0.3809472 0.3832692 0.4074719 0.4168718 0.4481829 0.4671089 0.4889243 0.5083244 0.5219975 0.5293919 0.5552031 0.6494438 0.6672887 0.6979100 0.7098698 0.8490610 0.8696267 0.8759142 0.8798674 0.8846952 0.8918958 0.8955984 0.8996295 0.9038042 0.9079745 0.9097641 0.9142681 0.9157770 0.9289611 0.9391686 0.9590216 0.9892763 0.9982163 1.0085985 1.0295718 1.0638431 1.0806223 1.1008950 1.1341720 1.1378975 1.1613457 1.2141362 1.2631321 1.3117417 1.3240050 1.3343442 1.4049122 1.4223720 1.4407068 1.5230083 1.5797946 1.6308220 1.6608122 1.7209534 1.7440613 1.7868911 1.8129878 1.8652977 1.8701456 1.8991544 1.9545974 1.9647444 1.9901554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 919.976 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.14815 0.37037 0.41667 398 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3184388 -3.3166289 -3.3158344 -3.3140300 -3.3046892 -3.3042865 -1.6809632 -1.6746747 -0.7754971 -0.7511783 -0.5076350 -0.4936444 -0.4852579 -0.4776113 -0.4064606 -0.3621421 -0.1672529 -0.1190987 0.2633855 0.2713912 0.3421521 0.3480023 0.3537380 0.3611378 0.3664559 0.3817232 0.3850917 0.4053451 0.4159773 0.4497965 0.4666790 0.4891529 0.5082818 0.5221104 0.5296266 0.5547050 0.6497090 0.6675923 0.6987407 0.7101824 0.8492311 0.8695984 0.8751347 0.8791150 0.8849122 0.8915833 0.8975077 0.9002478 0.9043015 0.9072334 0.9088612 0.9143825 0.9157373 0.9300292 0.9396368 0.9574510 0.9921496 0.9970885 1.0130645 1.0321886 1.0631563 1.0791985 1.1002743 1.1283257 1.1352608 1.1521034 1.2089373 1.2650400 1.3120389 1.3211470 1.3338976 1.4079110 1.4253142 1.4583735 1.5162918 1.5847745 1.6386878 1.6874123 1.7287711 1.7499056 1.7799708 1.7901352 1.8541572 1.8663237 1.8903639 1.9495701 1.9568502 1.9787370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 729.353 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.080 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.14815 0.37037 0.50000 399 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3184390 -3.3166287 -3.3158349 -3.3140304 -3.3046899 -3.3042874 -1.6809629 -1.6746751 -0.7754988 -0.7511802 -0.5076830 -0.4935474 -0.4852660 -0.4776057 -0.4064964 -0.3621805 -0.1671613 -0.1191284 0.2631366 0.2709171 0.3430562 0.3487188 0.3529057 0.3612108 0.3660568 0.3810974 0.3867337 0.4044369 0.4156236 0.4503867 0.4665056 0.4892343 0.5082645 0.5221449 0.5297195 0.5545101 0.6498054 0.6676886 0.6991077 0.7102071 0.8493285 0.8694984 0.8747981 0.8785303 0.8848505 0.8915107 0.8981300 0.9003012 0.9050697 0.9061148 0.9084710 0.9144140 0.9155910 0.9304838 0.9398515 0.9563688 0.9936145 0.9960898 1.0147080 1.0334162 1.0630357 1.0782680 1.1005341 1.1255158 1.1326229 1.1506309 1.2071739 1.2656772 1.3121758 1.3200060 1.3337048 1.4083845 1.4264020 1.4670536 1.5117982 1.5859000 1.6420023 1.7014190 1.7383826 1.7521954 1.7640201 1.7843473 1.8477005 1.8694671 1.8837078 1.9491528 1.9538785 1.9739264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 668.327 Mflops Seclr4(Backtransform (CPU)) : 0.090 245.625 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14815 0.40741 0.00000 400 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3182494 -3.3169360 -3.3155328 -3.3142257 -3.3046325 -3.3043418 -1.6797488 -1.6751826 -0.7747989 -0.7576565 -0.5037691 -0.4942809 -0.4869761 -0.4800537 -0.3987659 -0.3664647 -0.1595501 -0.1228493 0.2670871 0.2683767 0.3388278 0.3416645 0.3620202 0.3626915 0.3686849 0.3769205 0.3915287 0.4126620 0.4238042 0.4434350 0.4678981 0.4818650 0.5058458 0.5177973 0.5284510 0.5499009 0.6525538 0.6640567 0.6951291 0.7008613 0.8522046 0.8686440 0.8773643 0.8792182 0.8849488 0.8903906 0.8966304 0.8985805 0.9037535 0.9073841 0.9122866 0.9140808 0.9172486 0.9277505 0.9442064 0.9484061 0.9821633 0.9859689 1.0089888 1.0100886 1.0826789 1.0840803 1.1168810 1.1227742 1.1609308 1.2049613 1.2607255 1.2887722 1.2937342 1.3297404 1.3513036 1.3579580 1.4105321 1.4204227 1.5050515 1.5789641 1.5886137 1.6311895 1.7154319 1.7348751 1.7619681 1.8437848 1.8586576 1.8887133 1.9304343 1.9774240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 645.480 Mflops Seclr4(Backtransform (CPU)) : 0.100 221.498 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.40741 0.08333 401 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182487 -3.3169363 -3.3155325 -3.3142256 -3.3046331 -3.3043408 -1.6797486 -1.6751828 -0.7748006 -0.7576579 -0.5038157 -0.4941929 -0.4869829 -0.4800315 -0.3988094 -0.3665102 -0.1594595 -0.1228544 0.2656889 0.2687419 0.3396423 0.3417508 0.3616954 0.3644848 0.3683853 0.3767227 0.3910070 0.4121014 0.4233253 0.4442984 0.4676594 0.4819846 0.5058336 0.5177881 0.5285586 0.5498471 0.6525395 0.6640684 0.6947338 0.7014754 0.8521872 0.8685886 0.8771253 0.8793062 0.8854368 0.8907291 0.8963945 0.8982403 0.9038565 0.9074219 0.9122985 0.9139768 0.9170166 0.9277996 0.9424225 0.9508059 0.9825808 0.9875553 1.0061068 1.0129163 1.0816942 1.0846359 1.1143600 1.1245116 1.1583278 1.2006582 1.2615979 1.2716674 1.3040398 1.3315526 1.3512614 1.3645315 1.4096158 1.4238600 1.5091172 1.5786334 1.5929091 1.6322268 1.7139668 1.7358866 1.7614196 1.8397264 1.8623990 1.8874644 1.9238766 1.9783437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1575.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 644.657 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.902 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.40741 0.16667 402 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182478 -3.3169371 -3.3155329 -3.3142249 -3.3046321 -3.3043404 -1.6797479 -1.6751834 -0.7748062 -0.7576633 -0.5039393 -0.4939563 -0.4870009 -0.4799707 -0.3989287 -0.3666342 -0.1592112 -0.1228699 0.2633499 0.2682913 0.3413640 0.3429160 0.3618076 0.3665404 0.3689227 0.3763779 0.3895243 0.4104589 0.4221957 0.4465505 0.4669496 0.4822971 0.5057986 0.5177774 0.5288676 0.5496874 0.6525284 0.6640955 0.6940998 0.7026734 0.8522124 0.8685166 0.8764189 0.8792331 0.8865769 0.8919868 0.8957300 0.8978880 0.9040761 0.9074512 0.9124374 0.9140158 0.9163769 0.9281659 0.9406601 0.9546937 0.9834316 0.9916561 1.0038654 1.0154721 1.0782759 1.0864074 1.1099739 1.1273310 1.1513582 1.1884629 1.2531226 1.2652908 1.3071271 1.3291386 1.3550951 1.3820678 1.4096076 1.4301027 1.5200948 1.5793938 1.6038465 1.6352886 1.7112325 1.7383380 1.7594157 1.8326190 1.8661665 1.8857578 1.9083913 1.9748045 1.9926304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 664.293 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.715 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.40741 0.25000 403 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182482 -3.3169379 -3.3155333 -3.3142264 -3.3046331 -3.3043408 -1.6797473 -1.6751843 -0.7748142 -0.7576724 -0.5040998 -0.4936415 -0.4870237 -0.4798905 -0.3990926 -0.3668053 -0.1588703 -0.1228933 0.2610560 0.2668602 0.3428017 0.3463618 0.3619171 0.3652252 0.3718085 0.3774131 0.3873339 0.4078620 0.4208986 0.4495296 0.4658058 0.4827087 0.5057433 0.5177517 0.5293147 0.5494243 0.6525618 0.6641119 0.6937952 0.7036333 0.8524685 0.8683692 0.8756360 0.8788026 0.8871447 0.8929571 0.8948600 0.8980711 0.9041926 0.9073254 0.9117601 0.9140987 0.9155759 0.9284094 0.9401089 0.9578550 0.9843422 0.9963744 1.0040699 1.0173326 1.0738440 1.0873815 1.1061817 1.1298266 1.1422187 1.1714914 1.2408195 1.2680442 1.3070630 1.3243901 1.3567102 1.4033679 1.4115337 1.4376460 1.5326682 1.5832521 1.6183821 1.6413240 1.7107777 1.7409327 1.7556801 1.8235233 1.8640593 1.8822802 1.8930360 1.9622074 1.9768195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1779.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1259.543 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.40741 0.33333 404 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182489 -3.3169380 -3.3155332 -3.3142266 -3.3046334 -3.3043417 -1.6797465 -1.6751851 -0.7748218 -0.7576809 -0.5042505 -0.4933362 -0.4870435 -0.4798122 -0.3992567 -0.3669756 -0.1585268 -0.1229196 0.2592821 0.2650161 0.3448120 0.3505743 0.3609665 0.3639408 0.3721975 0.3812809 0.3851628 0.4045547 0.4197620 0.4526927 0.4642880 0.4831011 0.5056858 0.5177330 0.5298119 0.5491216 0.6526682 0.6641063 0.6939289 0.7040286 0.8530597 0.8684198 0.8748292 0.8783624 0.8873086 0.8923891 0.8960558 0.8989804 0.9043796 0.9072955 0.9105577 0.9140471 0.9149873 0.9289909 0.9412048 0.9591910 0.9860088 0.9982768 1.0075144 1.0193314 1.0705914 1.0859595 1.1038890 1.1293896 1.1353374 1.1553580 1.2329399 1.2701109 1.3067051 1.3201166 1.3566703 1.4136342 1.4174304 1.4506564 1.5389069 1.5913742 1.6293027 1.6561746 1.7151940 1.7418797 1.7526488 1.8083357 1.8551584 1.8717334 1.8880421 1.9496797 1.9643102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1753.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 934.997 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.544 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.14815 0.40741 0.41667 405 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3182488 -3.3169380 -3.3155321 -3.3142267 -3.3046324 -3.3043412 -1.6797459 -1.6751857 -0.7748260 -0.7576867 -0.5043557 -0.4931173 -0.4870559 -0.4797560 -0.3993762 -0.3671005 -0.1582734 -0.1229403 0.2582463 0.2634732 0.3471194 0.3542507 0.3590436 0.3631072 0.3720013 0.3816596 0.3873471 0.4009741 0.4189928 0.4555615 0.4625416 0.4833864 0.5056395 0.5177203 0.5302121 0.5488744 0.6527903 0.6640946 0.6942910 0.7039787 0.8539097 0.8686689 0.8743426 0.8779648 0.8871542 0.8920333 0.8976499 0.9000413 0.9049427 0.9074284 0.9093180 0.9144283 0.9146872 0.9293986 0.9433948 0.9583870 0.9889616 0.9969836 1.0115649 1.0217266 1.0697112 1.0834037 1.1020452 1.1256080 1.1309099 1.1470861 1.2285847 1.2712353 1.3067189 1.3170537 1.3561908 1.4162314 1.4217391 1.4659870 1.5377159 1.5991360 1.6355135 1.6760499 1.7237748 1.7426192 1.7518382 1.7864104 1.8411618 1.8665767 1.8853705 1.9441575 1.9574121 1.9907515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1701.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 772.878 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.265 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.40741 0.50000 406 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3182490 -3.3169384 -3.3155325 -3.3142256 -3.3046334 -3.3043420 -1.6797456 -1.6751860 -0.7748279 -0.7576886 -0.5043934 -0.4930386 -0.4870595 -0.4797359 -0.3994200 -0.3671461 -0.1581804 -0.1229485 0.2579248 0.2628648 0.3483675 0.3554172 0.3585652 0.3623978 0.3720010 0.3807991 0.3898213 0.3988558 0.4187174 0.4570685 0.4614326 0.4834844 0.5056247 0.5177130 0.5303598 0.5487737 0.6528453 0.6640816 0.6944811 0.7038758 0.8542312 0.8687350 0.8741022 0.8777911 0.8869609 0.8918145 0.8980979 0.9004372 0.9053654 0.9073907 0.9085681 0.9145436 0.9146705 0.9294801 0.9446561 0.9574287 0.9912480 0.9950999 1.0131812 1.0228435 1.0698655 1.0820587 1.1010409 1.1241280 1.1276436 1.1458875 1.2271562 1.2715514 1.3068229 1.3158674 1.3559498 1.4171687 1.4226662 1.4729592 1.5357058 1.6017423 1.6386181 1.6842835 1.7365046 1.7434387 1.7456818 1.7742770 1.8337962 1.8644742 1.8851748 1.9427838 1.9559184 1.9839648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1624.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 737.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 367.711 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.44444 0.00000 407 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3180292 -3.3172352 -3.3152395 -3.3144479 -3.3045743 -3.3043980 -1.6786024 -1.6758349 -0.7733337 -0.7631461 -0.5006069 -0.4938249 -0.4881106 -0.4826145 -0.3917411 -0.3721077 -0.1507189 -0.1282209 0.2638000 0.2650945 0.3401321 0.3411406 0.3628798 0.3637642 0.3738657 0.3802569 0.3962405 0.4097233 0.4286951 0.4428363 0.4680933 0.4766932 0.5050848 0.5134539 0.5299998 0.5432576 0.6561226 0.6626943 0.6940751 0.6973777 0.8545076 0.8642750 0.8764416 0.8779379 0.8878301 0.8904959 0.8966280 0.8980398 0.9047672 0.9065464 0.9124706 0.9139358 0.9189297 0.9267737 0.9419694 0.9475671 0.9829700 0.9840679 1.0043727 1.0081021 1.0893759 1.0944010 1.1113839 1.1196516 1.1655133 1.1926146 1.2752577 1.2929818 1.2998407 1.3287123 1.3651624 1.3670334 1.4034185 1.4159430 1.5156283 1.5871475 1.5990726 1.6317025 1.7063937 1.7099946 1.7644969 1.8277554 1.8507036 1.8776004 1.9349974 1.9702020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1753.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1008.990 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.14815 0.44444 0.08333 408 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180298 -3.3172358 -3.3152392 -3.3144480 -3.3045749 -3.3043978 -1.6786022 -1.6758351 -0.7733352 -0.7631487 -0.5006415 -0.4937749 -0.4880972 -0.4825805 -0.3917907 -0.3721577 -0.1506362 -0.1282008 0.2627344 0.2648698 0.3408810 0.3419591 0.3631230 0.3647453 0.3734271 0.3800360 0.3957180 0.4092099 0.4282352 0.4436030 0.4678479 0.4768447 0.5050647 0.5134217 0.5301400 0.5432917 0.6560149 0.6625947 0.6936502 0.6978217 0.8545991 0.8645479 0.8763603 0.8778307 0.8882380 0.8909449 0.8963519 0.8977719 0.9046962 0.9064935 0.9123675 0.9138176 0.9186548 0.9268114 0.9414892 0.9487855 0.9831266 0.9857471 1.0036960 1.0086942 1.0894587 1.0936066 1.1106230 1.1197298 1.1624697 1.1887199 1.2742708 1.2860553 1.2999993 1.3291433 1.3662690 1.3748441 1.4025949 1.4214243 1.5187125 1.5886623 1.6020450 1.6322766 1.7050659 1.7107374 1.7634424 1.8240992 1.8529454 1.8774728 1.9290268 1.9684554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1696.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 947.632 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.372 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.14815 0.44444 0.16667 409 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180298 -3.3172360 -3.3152392 -3.3144478 -3.3045742 -3.3043977 -1.6786018 -1.6758354 -0.7733409 -0.7631548 -0.5007329 -0.4936435 -0.4880573 -0.4824873 -0.3919258 -0.3722940 -0.1504090 -0.1281469 0.2605164 0.2636664 0.3427846 0.3444754 0.3637665 0.3673871 0.3721436 0.3795220 0.3942360 0.4076905 0.4271640 0.4455542 0.4671651 0.4772395 0.5050143 0.5133432 0.5305334 0.5433836 0.6557569 0.6623228 0.6929374 0.6985621 0.8551144 0.8651529 0.8758815 0.8776685 0.8894274 0.8922581 0.8959919 0.8969713 0.9047618 0.9064547 0.9124797 0.9138026 0.9180500 0.9269051 0.9413515 0.9517994 0.9838536 0.9895713 1.0031296 1.0095245 1.0869483 1.0934810 1.1086579 1.1207814 1.1542180 1.1777657 1.2677955 1.2803657 1.2995986 1.3247130 1.3708858 1.3911723 1.4040612 1.4323057 1.5281029 1.5928728 1.6107059 1.6340658 1.7028433 1.7123241 1.7596162 1.8152965 1.8568345 1.8780024 1.9145497 1.9598258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1701.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 837.284 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.400 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.44444 0.25000 410 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180295 -3.3172367 -3.3152388 -3.3144481 -3.3045747 -3.3043975 -1.6786014 -1.6758360 -0.7733494 -0.7631632 -0.5008511 -0.4934757 -0.4879954 -0.4823626 -0.3921102 -0.3724811 -0.1500973 -0.1280746 0.2580890 0.2616362 0.3453775 0.3483992 0.3645133 0.3700050 0.3708461 0.3792821 0.3921122 0.4052130 0.4259774 0.4480629 0.4661484 0.4777445 0.5049416 0.5132436 0.5310866 0.5434796 0.6554674 0.6619487 0.6924156 0.6990007 0.8560019 0.8659470 0.8753253 0.8772686 0.8902323 0.8937417 0.8950107 0.8970866 0.9047758 0.9064592 0.9121465 0.9136425 0.9174161 0.9269793 0.9424579 0.9552799 0.9842007 0.9937400 1.0044866 1.0104260 1.0819123 1.0926163 1.1073275 1.1227492 1.1432830 1.1626262 1.2591960 1.2798058 1.2990083 1.3185542 1.3732010 1.4008056 1.4168528 1.4435856 1.5422056 1.5993726 1.6236097 1.6375442 1.7025919 1.7145659 1.7521570 1.8031060 1.8592263 1.8781892 1.8971352 1.9454214 1.9884650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1809.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 974.852 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.175 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.44444 0.33333 411 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180306 -3.3172371 -3.3152396 -3.3144483 -3.3045748 -3.3043979 -1.6786010 -1.6758365 -0.7733581 -0.7631725 -0.5009620 -0.4933209 -0.4879248 -0.4822398 -0.3922957 -0.3726683 -0.1497838 -0.1280042 0.2560627 0.2594279 0.3483656 0.3530038 0.3646344 0.3676802 0.3732314 0.3803296 0.3901136 0.4018978 0.4249918 0.4505685 0.4649599 0.4782195 0.5048656 0.5131446 0.5316725 0.5435442 0.6552566 0.6615702 0.6921965 0.6990019 0.8571820 0.8665987 0.8746010 0.8768549 0.8904113 0.8931251 0.8960825 0.8982231 0.9048411 0.9064828 0.9112572 0.9134472 0.9169190 0.9270268 0.9449162 0.9581572 0.9844555 0.9954000 1.0077603 1.0124720 1.0776208 1.0891085 1.1070288 1.1231472 1.1339364 1.1482355 1.2532056 1.2798329 1.2987003 1.3132650 1.3739186 1.4039126 1.4306837 1.4557533 1.5555562 1.6083757 1.6334247 1.6470755 1.7067696 1.7178113 1.7428418 1.7884749 1.8532712 1.8715214 1.8881367 1.9341979 1.9756875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1653.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 701.884 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.439 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.14815 0.44444 0.41667 412 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180307 -3.3172361 -3.3152396 -3.3144482 -3.3045742 -3.3043982 -1.6786007 -1.6758368 -0.7733647 -0.7631794 -0.5010393 -0.4932152 -0.4878682 -0.4821511 -0.3924304 -0.3728052 -0.1495528 -0.1279537 0.2547968 0.2577199 0.3512374 0.3574771 0.3633656 0.3653639 0.3746343 0.3813929 0.3902820 0.3979672 0.4243590 0.4525439 0.4638723 0.4785551 0.5048102 0.5130769 0.5321272 0.5435701 0.6551534 0.6612788 0.6921923 0.6987601 0.8582526 0.8671741 0.8740033 0.8763337 0.8901256 0.8926431 0.8974347 0.8995409 0.9053435 0.9067609 0.9104638 0.9131084 0.9166879 0.9269042 0.9481642 0.9591942 0.9860051 0.9935664 1.0112341 1.0152177 1.0760612 1.0855992 1.1047699 1.1198762 1.1290328 1.1407834 1.2498719 1.2797164 1.2988185 1.3095529 1.3739843 1.4059784 1.4369163 1.4672618 1.5627736 1.6185743 1.6368800 1.6600212 1.7119547 1.7241535 1.7376979 1.7720314 1.8384487 1.8588128 1.8917806 1.9308169 1.9678244 1.9973827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1051.401 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.44444 0.50000 413 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3180305 -3.3172363 -3.3152392 -3.3144480 -3.3045740 -3.3043975 -1.6786006 -1.6758369 -0.7733667 -0.7631825 -0.5010668 -0.4931779 -0.4878461 -0.4821189 -0.3924793 -0.3728553 -0.1494679 -0.1279355 0.2543843 0.2570689 0.3526528 0.3600841 0.3627093 0.3632917 0.3753690 0.3811487 0.3928513 0.3944912 0.4241438 0.4533409 0.4633907 0.4786759 0.5047877 0.5130570 0.5323023 0.5435747 0.6551337 0.6611692 0.6922283 0.6986138 0.8587337 0.8674768 0.8737287 0.8760145 0.8901081 0.8925522 0.8979408 0.9000129 0.9056866 0.9067831 0.9100699 0.9128913 0.9166751 0.9269895 0.9501229 0.9589169 0.9882167 0.9911136 1.0126798 1.0165171 1.0762488 1.0841581 1.1027838 1.1177251 1.1272189 1.1396734 1.2488036 1.2796415 1.2990089 1.3081314 1.3739453 1.4067580 1.4385142 1.4719989 1.5645391 1.6228414 1.6393308 1.6640577 1.7137487 1.7296434 1.7390811 1.7611753 1.8310595 1.8520894 1.8950435 1.9304523 1.9654622 1.9910417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3918.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1603.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1060.742 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.952 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.48148 0.00000 414 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177855 -3.3175209 -3.3149582 -3.3146935 -3.3045158 -3.3044566 -1.6775551 -1.6766281 -0.7709567 -0.7675779 -0.4976029 -0.4950742 -0.4873161 -0.4851718 -0.3849014 -0.3783145 -0.1423573 -0.1347759 0.2624690 0.2629930 0.3406131 0.3408322 0.3637134 0.3640939 0.3779386 0.3803052 0.4015696 0.4061386 0.4340477 0.4392308 0.4697278 0.4726314 0.5063502 0.5093629 0.5330774 0.5375493 0.6590288 0.6611702 0.6940333 0.6951011 0.8571955 0.8604005 0.8763982 0.8768725 0.8896120 0.8902905 0.8966891 0.8974132 0.9055300 0.9057267 0.9126744 0.9132540 0.9213423 0.9243554 0.9428364 0.9453109 0.9830978 0.9831018 1.0037980 1.0057240 1.0956153 1.0997734 1.1089625 1.1143534 1.1722948 1.1813932 1.2836253 1.2892426 1.3147753 1.3248830 1.3726371 1.3749189 1.3988056 1.4033619 1.5423512 1.5712757 1.6152884 1.6301742 1.6909248 1.6990776 1.7787913 1.7997222 1.8585062 1.8675779 1.9462307 1.9594054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 957.783 Mflops Seclr4(Backtransform (CPU)) : 0.090 246.594 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.14815 0.48148 0.08333 415 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177858 -3.3175205 -3.3149578 -3.3146933 -3.3045147 -3.3044559 -1.6775551 -1.6766280 -0.7709587 -0.7675801 -0.4976229 -0.4950710 -0.4872750 -0.4851286 -0.3849537 -0.3783663 -0.1422899 -0.1347303 0.2616333 0.2624078 0.3414863 0.3418797 0.3641525 0.3647086 0.3775188 0.3799706 0.4010609 0.4056322 0.4339032 0.4395784 0.4696724 0.4727489 0.5063239 0.5093301 0.5332217 0.5376585 0.6588643 0.6610058 0.6938267 0.6952375 0.8574868 0.8607865 0.8762723 0.8769126 0.8901415 0.8908976 0.8966281 0.8971480 0.9054947 0.9058583 0.9127536 0.9133234 0.9213241 0.9243076 0.9431016 0.9460149 0.9836368 0.9844678 1.0036084 1.0057191 1.0957947 1.0993282 1.1085405 1.1137795 1.1689003 1.1777558 1.2821841 1.2894364 1.3087471 1.3221606 1.3761594 1.3807547 1.4004634 1.4096240 1.5448114 1.5735261 1.6174336 1.6312217 1.6908765 1.6986719 1.7769087 1.7971398 1.8593791 1.8680396 1.9407865 1.9551988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 930.884 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.686 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.14815 0.48148 0.16667 416 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177859 -3.3175209 -3.3149585 -3.3146934 -3.3045155 -3.3044562 -1.6775550 -1.6766282 -0.7709656 -0.7675869 -0.4976766 -0.4950641 -0.4871633 -0.4850134 -0.3850963 -0.3785088 -0.1421063 -0.1346067 0.2596045 0.2606919 0.3439536 0.3446595 0.3652936 0.3664757 0.3763440 0.3790680 0.3996005 0.4041472 0.4335876 0.4404347 0.4695268 0.4730335 0.5062462 0.5092356 0.5336064 0.5379382 0.6584239 0.6605564 0.6934224 0.6953890 0.8582743 0.8616528 0.8758196 0.8764805 0.8914145 0.8922804 0.8959698 0.8963137 0.9052995 0.9059088 0.9125574 0.9131274 0.9208496 0.9241229 0.9441357 0.9480502 0.9851279 0.9872202 1.0036359 1.0058433 1.0939882 1.0974787 1.1083446 1.1137611 1.1596419 1.1677033 1.2788515 1.2891897 1.3000321 1.3152680 1.3810181 1.3885406 1.4114489 1.4237356 1.5523701 1.5802660 1.6232918 1.6339977 1.6910589 1.6980109 1.7707304 1.7894346 1.8617861 1.8696210 1.9271435 1.9430804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1579.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1037.432 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.949 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.14815 0.48148 0.25000 417 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177860 -3.3175208 -3.3149588 -3.3146934 -3.3045159 -3.3044573 -1.6775549 -1.6766284 -0.7709749 -0.7675963 -0.4977464 -0.4950575 -0.4870092 -0.4848571 -0.3852909 -0.3787042 -0.1418547 -0.1344381 0.2571380 0.2583353 0.3474054 0.3485718 0.3667318 0.3687325 0.3748664 0.3780346 0.3974021 0.4018012 0.4332755 0.4414740 0.4693610 0.4734056 0.5061394 0.5091109 0.5341360 0.5383112 0.6578823 0.6599667 0.6930198 0.6953406 0.8594803 0.8628262 0.8752388 0.8759763 0.8927039 0.8941602 0.8947480 0.8958107 0.9052217 0.9057643 0.9122832 0.9126997 0.9204724 0.9238285 0.9464288 0.9510932 0.9860924 0.9897525 1.0052396 1.0069024 1.0888992 1.0933501 1.1098973 1.1156650 1.1471878 1.1539987 1.2750232 1.2881775 1.2945494 1.3085804 1.3838785 1.3922633 1.4288762 1.4392884 1.5650364 1.5915500 1.6316030 1.6377470 1.6926787 1.6985928 1.7601643 1.7774879 1.8640224 1.8708082 1.9104902 1.9273719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 1.3 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1031.247 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.958 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.14815 0.48148 0.33333 418 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177860 -3.3175208 -3.3149584 -3.3146932 -3.3045154 -3.3044562 -1.6775547 -1.6766285 -0.7709824 -0.7676047 -0.4978119 -0.4950530 -0.4868530 -0.4847018 -0.3854856 -0.3788992 -0.1416018 -0.1342701 0.2549124 0.2560229 0.3511746 0.3529286 0.3674247 0.3692353 0.3748440 0.3779713 0.3948917 0.3988161 0.4330503 0.4424203 0.4692251 0.4737662 0.5060441 0.5089982 0.5346835 0.5386830 0.6574027 0.6594156 0.6926940 0.6951020 0.8609149 0.8641146 0.8749070 0.8755876 0.8928592 0.8937942 0.8962326 0.8971361 0.9054570 0.9058825 0.9118997 0.9125320 0.9202568 0.9239306 0.9498318 0.9547562 0.9859089 0.9902195 1.0084886 1.0096746 1.0839565 1.0883289 1.1112003 1.1167975 1.1359509 1.1412064 1.2719348 1.2870743 1.2916626 1.3035005 1.3854849 1.3946296 1.4431742 1.4525330 1.5805253 1.6065653 1.6394878 1.6412679 1.6962614 1.7022810 1.7481828 1.7643234 1.8581755 1.8646104 1.9012982 1.9174512 1.9895190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1667.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 847.193 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.897 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.48148 0.41667 419 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3177864 -3.3175205 -3.3149586 -3.3146938 -3.3045162 -3.3044567 -1.6775547 -1.6766287 -0.7709898 -0.7676114 -0.4978581 -0.4950515 -0.4867382 -0.4845895 -0.3856286 -0.3790421 -0.1414164 -0.1341476 0.2534148 0.2543527 0.3545707 0.3569440 0.3664069 0.3673398 0.3766258 0.3793787 0.3929637 0.3956312 0.4329107 0.4430619 0.4691365 0.4740215 0.5059670 0.5089074 0.5350878 0.5389380 0.6570840 0.6590132 0.6924774 0.6948098 0.8620201 0.8650412 0.8742509 0.8750099 0.8923316 0.8929719 0.8974484 0.8983231 0.9056376 0.9059925 0.9111079 0.9119187 0.9201222 0.9236357 0.9534170 0.9577304 0.9854910 0.9885229 1.0116335 1.0126527 1.0813752 1.0848670 1.1087484 1.1139535 1.1302895 1.1346071 1.2699974 1.2864100 1.2900668 1.3001712 1.3862937 1.3961408 1.4510476 1.4617050 1.5934476 1.6227922 1.6416363 1.6443844 1.6987040 1.7082200 1.7415801 1.7541379 1.8426912 1.8497318 1.9040025 1.9173947 1.9802288 1.9922436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 794.524 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.48148 0.50000 420 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3177868 -3.3175200 -3.3149583 -3.3146931 -3.3045151 -3.3044562 -1.6775546 -1.6766287 -0.7709919 -0.7676136 -0.4978740 -0.4950510 -0.4866958 -0.4845484 -0.3856804 -0.3790944 -0.1413482 -0.1341026 0.2528965 0.2537412 0.3562019 0.3590075 0.3653868 0.3659407 0.3777356 0.3801725 0.3929039 0.3934420 0.4328705 0.4432916 0.4691069 0.4741156 0.5059447 0.5088849 0.5352446 0.5390329 0.6569875 0.6588699 0.6924115 0.6946833 0.8625826 0.8655212 0.8741372 0.8747993 0.8922369 0.8928535 0.8981945 0.8992057 0.9058635 0.9061359 0.9108912 0.9117798 0.9201828 0.9236507 0.9553625 0.9587582 0.9860048 0.9868661 1.0129643 1.0139236 1.0811339 1.0838584 1.1063428 1.1114536 1.1291579 1.1336210 1.2693689 1.2862238 1.2895647 1.2990008 1.3865594 1.3966831 1.4534564 1.4650239 1.5984781 1.6329463 1.6419249 1.6426113 1.6988149 1.7106571 1.7426245 1.7498465 1.8345611 1.8415229 1.9070616 1.9188884 1.9767661 1.9874407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1570.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 932.555 Mflops Seclr4(Backtransform (CPU)) : 0.090 242.245 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.18519 0.00000 421 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3189511 -3.3170396 -3.3153793 -3.3134780 -3.3048898 -3.3040943 -1.6860461 -1.6737329 -0.7733445 -0.7164749 -0.5176673 -0.4902713 -0.4797720 -0.4720729 -0.4375480 -0.3534046 -0.2000736 -0.1117779 0.2877121 0.3001987 0.3104980 0.3371222 0.3433514 0.3448885 0.3586906 0.3755538 0.3773303 0.4067289 0.4216186 0.4259316 0.4658410 0.5132296 0.5284008 0.5347536 0.5401829 0.5785820 0.6289988 0.6943250 0.7160493 0.7276044 0.8473790 0.8582482 0.8839168 0.8853349 0.8857547 0.8917740 0.8969032 0.8972628 0.8989341 0.9108970 0.9116897 0.9147411 0.9247909 0.9258560 0.9260099 0.9566332 0.9903277 1.0155781 1.0347850 1.0467750 1.0490872 1.0604198 1.0733512 1.0738391 1.1723968 1.1745717 1.2069731 1.2630098 1.2762909 1.3006217 1.3337629 1.3347722 1.3983647 1.4545324 1.4938437 1.5040956 1.5811352 1.6560896 1.6809858 1.7337188 1.7759665 1.8050043 1.8339974 1.8779358 1.9341492 1.9671197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1594.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 832.477 Mflops Seclr4(Backtransform (CPU)) : 0.100 220.191 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.18519 0.18519 0.08333 422 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189515 -3.3170402 -3.3153799 -3.3134786 -3.3048914 -3.3040948 -1.6860460 -1.6737335 -0.7733438 -0.7164761 -0.5177642 -0.4901397 -0.4797767 -0.4721296 -0.4375450 -0.3533376 -0.2001174 -0.1117909 0.2875824 0.3006026 0.3109317 0.3369849 0.3421309 0.3442619 0.3575725 0.3769884 0.3781804 0.4064809 0.4216972 0.4261414 0.4657844 0.5132623 0.5283810 0.5350022 0.5401639 0.5786836 0.6290003 0.6940026 0.7160122 0.7286510 0.8479857 0.8573284 0.8841346 0.8842145 0.8857315 0.8915736 0.8964011 0.8972353 0.9000129 0.9109151 0.9117898 0.9143902 0.9222299 0.9260446 0.9274256 0.9567300 0.9906033 1.0159428 1.0295811 1.0442462 1.0517060 1.0666925 1.0720944 1.0741088 1.1636545 1.1844949 1.1997008 1.2500957 1.2932419 1.2991458 1.3327464 1.3373898 1.3977570 1.4450415 1.4945779 1.5140977 1.5868353 1.6581183 1.6806785 1.7370296 1.7706810 1.8080805 1.8345447 1.8795139 1.9285720 1.9572917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4833.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1611.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 650.689 Mflops Seclr4(Backtransform (CPU)) : 0.100 217.155 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.18519 0.18519 0.16667 423 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189511 -3.3170394 -3.3153799 -3.3134781 -3.3048896 -3.3040941 -1.6860444 -1.6737351 -0.7733362 -0.7164737 -0.5180241 -0.4897776 -0.4797889 -0.4722859 -0.4375349 -0.3531531 -0.2002369 -0.1118260 0.2872280 0.3018300 0.3122011 0.3365294 0.3380333 0.3437382 0.3548976 0.3801549 0.3804447 0.4057809 0.4219376 0.4266901 0.4656363 0.5133731 0.5283371 0.5357256 0.5401372 0.5789605 0.6290150 0.6931578 0.7162854 0.7312725 0.8500682 0.8547258 0.8818052 0.8852666 0.8860822 0.8920568 0.8963656 0.8977767 0.9015743 0.9110709 0.9132075 0.9144425 0.9188068 0.9257507 0.9287337 0.9572869 0.9909575 1.0177858 1.0205389 1.0394379 1.0589769 1.0702499 1.0736936 1.0773174 1.1554276 1.1821595 1.1964901 1.2364625 1.2947284 1.3143304 1.3301671 1.3439858 1.3967410 1.4317823 1.4965465 1.5269104 1.6067210 1.6646786 1.6813500 1.7443517 1.7595278 1.8131909 1.8355353 1.8842115 1.9121592 1.9394156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 711.780 Mflops Seclr4(Backtransform (CPU)) : 0.090 243.691 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.18519 0.18519 0.25000 424 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189511 -3.3170404 -3.3153802 -3.3134781 -3.3048900 -3.3040962 -1.6860424 -1.6737376 -0.7733273 -0.7164720 -0.5183723 -0.4892830 -0.4798058 -0.4725092 -0.4375213 -0.3529017 -0.2004012 -0.1118743 0.2867293 0.3038870 0.3141887 0.3325504 0.3355958 0.3433104 0.3517944 0.3823332 0.3845073 0.4046943 0.4223242 0.4273616 0.4654309 0.5135092 0.5282678 0.5367537 0.5400902 0.5792431 0.6290273 0.6920122 0.7173029 0.7344413 0.8510945 0.8531593 0.8783709 0.8855998 0.8859650 0.8930212 0.8966816 0.8981207 0.9022495 0.9110234 0.9124929 0.9148917 0.9168592 0.9250881 0.9289955 0.9586088 0.9905424 1.0111534 1.0204355 1.0375802 1.0666308 1.0681823 1.0722543 1.0881283 1.1488716 1.1609398 1.2092525 1.2248859 1.2873755 1.3270264 1.3296836 1.3499962 1.3965400 1.4277219 1.4986846 1.5308781 1.6402380 1.6763888 1.6855880 1.7473939 1.7500762 1.8157650 1.8332800 1.8892678 1.8911846 1.9249817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 656.508 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.18519 0.33333 425 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189512 -3.3170409 -3.3153808 -3.3134796 -3.3048905 -3.3040969 -1.6860402 -1.6737400 -0.7733173 -0.7164717 -0.5187116 -0.4887862 -0.4798230 -0.4727434 -0.4375082 -0.3526495 -0.2005663 -0.1119224 0.2862198 0.3067665 0.3166496 0.3267338 0.3340661 0.3429606 0.3491718 0.3841587 0.3882724 0.4033391 0.4227933 0.4279523 0.4652156 0.5136545 0.5281921 0.5378325 0.5400458 0.5794254 0.6290388 0.6908849 0.7189359 0.7373321 0.8474678 0.8569606 0.8742001 0.8845086 0.8862834 0.8943251 0.8973913 0.8990044 0.9019539 0.9083355 0.9113574 0.9170033 0.9173102 0.9242237 0.9283204 0.9606002 0.9896144 1.0031261 1.0235458 1.0380225 1.0659567 1.0701932 1.0753425 1.0973895 1.1397151 1.1441706 1.2155141 1.2224480 1.2775612 1.3242910 1.3384670 1.3512282 1.3960855 1.4365529 1.5002934 1.5282713 1.6804768 1.6940892 1.6948078 1.7369538 1.7490070 1.8116667 1.8218960 1.8708446 1.8985498 1.9209119 1.9627459 1.9885967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1633.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 648.483 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.045 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.18519 0.41667 426 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189498 -3.3170405 -3.3153810 -3.3134797 -3.3048897 -3.3040971 -1.6860385 -1.6737417 -0.7733094 -0.7164678 -0.5189549 -0.4884199 -0.4798345 -0.4729221 -0.4374973 -0.3524643 -0.2006874 -0.1119573 0.2858422 0.3103463 0.3190481 0.3212322 0.3322064 0.3427423 0.3475501 0.3853467 0.3911299 0.4019883 0.4232010 0.4283321 0.4650570 0.5137594 0.5281355 0.5386628 0.5400238 0.5794911 0.6290544 0.6900811 0.7205157 0.7393148 0.8447408 0.8611760 0.8702566 0.8835141 0.8861484 0.8955015 0.8979741 0.9000109 0.9014639 0.9054320 0.9113968 0.9185713 0.9193051 0.9230473 0.9271027 0.9622000 0.9896008 0.9970529 1.0265300 1.0391616 1.0641958 1.0685552 1.0861285 1.1033704 1.1205565 1.1413880 1.2093302 1.2354817 1.2663690 1.3224968 1.3426982 1.3497693 1.3955289 1.4498546 1.5011589 1.5230351 1.7081782 1.7116046 1.7234448 1.7321592 1.7397096 1.7915692 1.8056900 1.8625393 1.9040484 1.9293135 1.9346790 1.9697986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2606.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1112.097 Mflops Seclr4(Backtransform (CPU)) : 0.060 377.005 Mflops TIME HAMILT (CPU) = 2.1, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.18519 0.50000 427 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3189496 -3.3170399 -3.3153814 -3.3134798 -3.3048898 -3.3040963 -1.6860379 -1.6737423 -0.7733066 -0.7164675 -0.5190430 -0.4882853 -0.4798391 -0.4729890 -0.4374935 -0.3523965 -0.2007318 -0.1119702 0.2857022 0.3131730 0.3177364 0.3201899 0.3312234 0.3426670 0.3470233 0.3857567 0.3922916 0.4013348 0.4233634 0.4284616 0.4650028 0.5138003 0.5281148 0.5389738 0.5400140 0.5795010 0.6290586 0.6897922 0.7211812 0.7400076 0.8437878 0.8642799 0.8672626 0.8830102 0.8864061 0.8958124 0.8983348 0.9011537 0.9012472 0.9035957 0.9113798 0.9194013 0.9208414 0.9218354 0.9264865 0.9627579 0.9907494 0.9940071 1.0276288 1.0397335 1.0634869 1.0679563 1.0962332 1.1026156 1.1103506 1.1404769 1.2071678 1.2437953 1.2586196 1.3218741 1.3439796 1.3488642 1.3954171 1.4561591 1.5014246 1.5201019 1.7212281 1.7236023 1.7274881 1.7277649 1.7592231 1.7674398 1.7929227 1.8602746 1.9062332 1.9249299 1.9404089 1.9555969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1570.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 642.231 Mflops Seclr4(Backtransform (CPU)) : 0.110 200.505 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.22222 0.00000 428 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189697 -3.3167350 -3.3156946 -3.3134705 -3.3048556 -3.3041252 -1.6850272 -1.6737134 -0.7744546 -0.7243067 -0.5183393 -0.4925096 -0.4816257 -0.4724395 -0.4286053 -0.3516818 -0.1947931 -0.1117567 0.2837256 0.2997132 0.3085974 0.3414738 0.3443574 0.3472679 0.3609383 0.3744481 0.3788378 0.4099532 0.4218950 0.4272634 0.4676378 0.5105880 0.5250066 0.5285424 0.5378096 0.5758006 0.6303515 0.6833263 0.7082211 0.7196443 0.8518230 0.8604247 0.8826344 0.8844534 0.8885426 0.8904171 0.8972528 0.8982866 0.8995965 0.9109721 0.9119754 0.9150038 0.9217000 0.9248330 0.9299498 0.9590139 0.9873798 1.0210681 1.0353703 1.0426884 1.0503045 1.0637150 1.0811413 1.0846234 1.1775908 1.1797141 1.2180024 1.2636042 1.2779316 1.2990647 1.3286200 1.3414435 1.3919626 1.4502249 1.5016533 1.5055971 1.5943958 1.6796767 1.6866474 1.7136604 1.7943759 1.8051415 1.8553748 1.8794864 1.9428639 1.9713643 1.9977520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1746.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.090 243.691 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.18519 0.22222 0.08333 429 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189698 -3.3167349 -3.3156948 -3.3134703 -3.3048567 -3.3041266 -1.6850270 -1.6737140 -0.7744545 -0.7243064 -0.5184335 -0.4923787 -0.4816306 -0.4724821 -0.4286019 -0.3516506 -0.1947972 -0.1117868 0.2836021 0.3001885 0.3089915 0.3410230 0.3428834 0.3471914 0.3594954 0.3761739 0.3797573 0.4096223 0.4221085 0.4273586 0.4675711 0.5106101 0.5249848 0.5287958 0.5377940 0.5757899 0.6303580 0.6831813 0.7085953 0.7203774 0.8519972 0.8596750 0.8830259 0.8844587 0.8876118 0.8905362 0.8968818 0.8977848 0.9006885 0.9107306 0.9124619 0.9147866 0.9203639 0.9249126 0.9300905 0.9586701 0.9889144 1.0213939 1.0330258 1.0375962 1.0539268 1.0675676 1.0782623 1.0878142 1.1675184 1.1898857 1.2098807 1.2498243 1.2939507 1.3003699 1.3319702 1.3406807 1.3912263 1.4422266 1.4996812 1.5179711 1.5982659 1.6814787 1.6850148 1.7180584 1.7893352 1.8077400 1.8564516 1.8813080 1.9371030 1.9604598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1722.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 912.463 Mflops Seclr4(Backtransform (CPU)) : 0.110 199.778 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.22222 0.16667 430 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189697 -3.3167351 -3.3156952 -3.3134704 -3.3048556 -3.3041265 -1.6850255 -1.6737156 -0.7744501 -0.7243051 -0.5186868 -0.4920208 -0.4816438 -0.4725994 -0.4285925 -0.3515650 -0.1948079 -0.1118690 0.2833062 0.3015470 0.3101305 0.3378191 0.3411477 0.3469976 0.3563993 0.3799457 0.3819372 0.4086952 0.4227193 0.4275904 0.4673859 0.5106921 0.5249280 0.5295207 0.5377540 0.5757550 0.6303842 0.6827965 0.7096934 0.7224062 0.8516336 0.8586691 0.8834659 0.8845481 0.8856640 0.8910484 0.8966328 0.8979698 0.9019176 0.9103956 0.9138416 0.9150977 0.9173840 0.9248531 0.9303578 0.9584564 0.9920024 1.0210991 1.0278350 1.0324512 1.0590201 1.0728192 1.0773761 1.0922609 1.1573252 1.1875284 1.2040835 1.2357374 1.2945004 1.3164600 1.3380871 1.3437472 1.3900513 1.4298433 1.4999283 1.5340528 1.6127835 1.6839366 1.6873997 1.7263043 1.7807358 1.8104939 1.8575634 1.8865103 1.9211503 1.9418819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 701.478 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.501 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.8 K= 0.18519 0.22222 0.25000 431 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189695 -3.3167352 -3.3156953 -3.3134706 -3.3048558 -3.3041278 -1.6850237 -1.6737177 -0.7744450 -0.7243035 -0.5190245 -0.4915349 -0.4816614 -0.4727663 -0.4285794 -0.3514478 -0.1948229 -0.1119812 0.2829788 0.3036216 0.3118736 0.3325719 0.3397142 0.3467832 0.3532092 0.3839027 0.3845642 0.4073286 0.4236403 0.4278132 0.4671355 0.5107920 0.5248503 0.5305506 0.5376992 0.5756321 0.6304196 0.6822834 0.7113803 0.7252318 0.8491371 0.8597235 0.8813924 0.8837401 0.8857914 0.8919707 0.8969176 0.8986416 0.9022366 0.9097612 0.9127159 0.9159867 0.9168806 0.9244606 0.9301596 0.9591806 0.9938148 1.0148323 1.0279302 1.0317429 1.0620380 1.0730121 1.0836291 1.0969302 1.1482585 1.1657779 1.2133494 1.2255590 1.2888655 1.3272713 1.3357813 1.3568517 1.3914571 1.4247435 1.5003314 1.5408308 1.6409521 1.6872811 1.6982717 1.7317469 1.7730475 1.8114170 1.8533485 1.8938223 1.9001093 1.9265050 1.9935680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 642.506 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.22222 0.33333 432 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189696 -3.3167358 -3.3156960 -3.3134709 -3.3048562 -3.3041285 -1.6850217 -1.6737199 -0.7744388 -0.7243026 -0.5193527 -0.4910513 -0.4816785 -0.4729408 -0.4285666 -0.3513307 -0.1948378 -0.1120932 0.2827281 0.3062013 0.3139550 0.3272283 0.3376252 0.3466377 0.3508444 0.3864457 0.3877156 0.4057845 0.4247296 0.4278674 0.4668808 0.5108997 0.5247658 0.5316256 0.5376502 0.5754226 0.6304500 0.6817770 0.7132789 0.7281706 0.8456364 0.8624457 0.8778251 0.8820981 0.8863864 0.8933102 0.8976194 0.8996603 0.9017511 0.9078541 0.9111237 0.9175659 0.9187800 0.9236769 0.9291566 0.9605228 0.9933847 1.0079164 1.0313175 1.0337860 1.0608661 1.0771725 1.0885933 1.1017614 1.1377782 1.1478867 1.2102752 1.2305255 1.2806860 1.3326743 1.3338850 1.3612152 1.3940465 1.4336909 1.4997624 1.5389791 1.6774347 1.6954110 1.7149673 1.7322863 1.7655257 1.8102020 1.8373861 1.8785479 1.9016715 1.9224595 1.9740867 1.9803013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1782.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1263.510 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.858 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.22222 0.41667 433 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189690 -3.3167356 -3.3156965 -3.3134714 -3.3048554 -3.3041284 -1.6850202 -1.6737215 -0.7744340 -0.7243006 -0.5195878 -0.4906979 -0.4816909 -0.4730735 -0.4285560 -0.3512448 -0.1948488 -0.1121757 0.2825872 0.3089037 0.3157757 0.3228138 0.3354086 0.3465815 0.3495628 0.3879687 0.3900966 0.4044669 0.4257807 0.4276510 0.4666940 0.5109757 0.5247041 0.5324452 0.5376235 0.5752102 0.6304741 0.6814196 0.7148005 0.7304274 0.8428398 0.8657772 0.8743024 0.8806203 0.8865611 0.8943870 0.8983021 0.9006949 0.9012547 0.9052180 0.9107818 0.9193397 0.9211329 0.9228564 0.9273104 0.9614838 0.9927199 1.0030761 1.0348541 1.0365506 1.0583513 1.0828400 1.0935234 1.1054630 1.1208025 1.1417134 1.2041105 1.2412843 1.2714016 1.3320030 1.3357871 1.3607313 1.3943653 1.4497481 1.4978353 1.5338107 1.7057326 1.7110649 1.7296486 1.7413444 1.7550638 1.8054855 1.8106573 1.8616550 1.9064247 1.9296085 1.9554088 1.9645003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1739.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 969.140 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.888 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.18519 0.22222 0.50000 434 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189692 -3.3167356 -3.3156977 -3.3134722 -3.3048560 -3.3041286 -1.6850196 -1.6737221 -0.7744322 -0.7243007 -0.5196727 -0.4905685 -0.4816955 -0.4731232 -0.4285527 -0.3512133 -0.1948528 -0.1122063 0.2825436 0.3103886 0.3163845 0.3209417 0.3343884 0.3465680 0.3491714 0.3885081 0.3909712 0.4039229 0.4263632 0.4273715 0.4666276 0.5110009 0.5246794 0.5327458 0.5376121 0.5751201 0.6304821 0.6812878 0.7153860 0.7312695 0.8417391 0.8681416 0.8717298 0.8800218 0.8866876 0.8946123 0.8987369 0.9007519 0.9018749 0.9034427 0.9105574 0.9205074 0.9211396 0.9237466 0.9255682 0.9617052 0.9927630 1.0011872 1.0363060 1.0378764 1.0570677 1.0850520 1.1008736 1.1072786 1.1077178 1.1403473 1.2018011 1.2476060 1.2656118 1.3315284 1.3365287 1.3601770 1.3943230 1.4579092 1.4961273 1.5310726 1.7112891 1.7243154 1.7327396 1.7461073 1.7727140 1.7778987 1.8030992 1.8545357 1.9086358 1.9363546 1.9501658 1.9549035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1640.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 765.455 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.311 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.18519 0.25926 0.00000 435 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189514 -3.3164248 -3.3160168 -3.3134998 -3.3048163 -3.3041632 -1.6839066 -1.6737487 -0.7755309 -0.7323870 -0.5178507 -0.4944216 -0.4832984 -0.4732450 -0.4201007 -0.3511978 -0.1884469 -0.1120966 0.2794802 0.2914970 0.3141776 0.3426935 0.3477224 0.3519918 0.3625054 0.3728210 0.3819916 0.4128021 0.4212835 0.4303434 0.4691059 0.5058849 0.5211821 0.5239513 0.5359157 0.5718753 0.6324781 0.6731757 0.7007608 0.7125324 0.8528170 0.8656962 0.8808794 0.8835007 0.8884855 0.8906662 0.8974293 0.8988430 0.8998933 0.9114362 0.9122653 0.9145600 0.9186280 0.9250799 0.9337532 0.9579863 0.9845182 1.0221387 1.0270184 1.0481432 1.0520922 1.0628579 1.0932453 1.0983332 1.1773529 1.1886286 1.2356520 1.2652987 1.2809348 1.2926591 1.3280727 1.3457146 1.3896766 1.4460947 1.5085994 1.5106693 1.6068971 1.6828599 1.6960043 1.7019028 1.8044687 1.8237107 1.8813186 1.8839192 1.9384883 1.9749392 1.9868256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1671.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 746.979 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.501 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.18519 0.25926 0.08333 436 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189511 -3.3164243 -3.3160172 -3.3134998 -3.3048166 -3.3041634 -1.6839061 -1.6737492 -0.7755304 -0.7323879 -0.5179394 -0.4942952 -0.4833035 -0.4732739 -0.4201007 -0.3511941 -0.1884177 -0.1121370 0.2791154 0.2920585 0.3146752 0.3412350 0.3472552 0.3519826 0.3610912 0.3749080 0.3825842 0.4123654 0.4214771 0.4304864 0.4690500 0.5059383 0.5211537 0.5241738 0.5358944 0.5717809 0.6325062 0.6731941 0.7011415 0.7131751 0.8524320 0.8651866 0.8813620 0.8835353 0.8881512 0.8905061 0.8969785 0.8982569 0.9007696 0.9109128 0.9129741 0.9148220 0.9179429 0.9248360 0.9336669 0.9576824 0.9868790 1.0218861 1.0258715 1.0420741 1.0577391 1.0648227 1.0891460 1.1027308 1.1701599 1.1943505 1.2260934 1.2521175 1.2884764 1.3044952 1.3313706 1.3450987 1.3888413 1.4407945 1.5037883 1.5243652 1.6093233 1.6805311 1.7013783 1.7034871 1.8036199 1.8212781 1.8812758 1.8863671 1.9348046 1.9628961 1.9911742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1742.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1566.559 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.074 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.25926 0.16667 437 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189511 -3.3164245 -3.3160176 -3.3135001 -3.3048168 -3.3041636 -1.6839049 -1.6737506 -0.7755290 -0.7323876 -0.5181775 -0.4939524 -0.4833174 -0.4733540 -0.4201000 -0.3511833 -0.1883377 -0.1122482 0.2782737 0.2934981 0.3160479 0.3375175 0.3461666 0.3518460 0.3583980 0.3791956 0.3840555 0.4111866 0.4219755 0.4308673 0.4688913 0.5060711 0.5210866 0.5247972 0.5358312 0.5715024 0.6325746 0.6732391 0.7022345 0.7149409 0.8510405 0.8646319 0.8818070 0.8838188 0.8868817 0.8904789 0.8963958 0.8983757 0.9017712 0.9102467 0.9137285 0.9151794 0.9166751 0.9242711 0.9333215 0.9576422 0.9918413 1.0200171 1.0239535 1.0370442 1.0617913 1.0701772 1.0857210 1.1081286 1.1593568 1.1931907 1.2126547 1.2401352 1.2909448 1.3179681 1.3426316 1.3483771 1.3872221 1.4319247 1.5018507 1.5426409 1.6189800 1.6795128 1.7074053 1.7123194 1.8012782 1.8154804 1.8783084 1.8920655 1.9249952 1.9461018 1.9884339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 885.427 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.25926 0.25000 438 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189512 -3.3164243 -3.3160178 -3.3134996 -3.3048165 -3.3041646 -1.6839032 -1.6737525 -0.7755273 -0.7323866 -0.5184934 -0.4934894 -0.4833361 -0.4734676 -0.4200980 -0.3511683 -0.1882279 -0.1124008 0.2773832 0.2953447 0.3179995 0.3330553 0.3443727 0.3516364 0.3559258 0.3835964 0.3858917 0.4095974 0.4225788 0.4313655 0.4686818 0.5062471 0.5209975 0.5256966 0.5357582 0.5710649 0.6326710 0.6733031 0.7038559 0.7173917 0.8484936 0.8652513 0.8809416 0.8835446 0.8861473 0.8909924 0.8967031 0.8990054 0.9019590 0.9094158 0.9122801 0.9161347 0.9175682 0.9237378 0.9326830 0.9585384 0.9952476 1.0158512 1.0238548 1.0369344 1.0629271 1.0743028 1.0882042 1.1119006 1.1488191 1.1733216 1.2103601 1.2364867 1.2888166 1.3235914 1.3408842 1.3668456 1.3893270 1.4285298 1.5001431 1.5528711 1.6410147 1.6828100 1.7163411 1.7224762 1.7971878 1.8094653 1.8661414 1.8976461 1.9115112 1.9358728 1.9781402 1.9973176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 654.934 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.18519 0.25926 0.33333 439 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189506 -3.3164234 -3.3160178 -3.3134998 -3.3048167 -3.3041643 -1.6839013 -1.6737544 -0.7755242 -0.7323852 -0.5188001 -0.4930308 -0.4833541 -0.4735865 -0.4200952 -0.3511536 -0.1881173 -0.1125542 0.2767083 0.2971440 0.3201690 0.3290511 0.3418738 0.3515180 0.3542889 0.3868355 0.3879086 0.4080428 0.4230856 0.4318536 0.4684784 0.5064194 0.5209055 0.5266490 0.5356816 0.5705551 0.6327629 0.6733710 0.7056342 0.7198793 0.8456011 0.8670134 0.8792993 0.8810532 0.8866346 0.8921223 0.8975331 0.9001608 0.9017361 0.9075233 0.9109436 0.9176417 0.9199683 0.9231017 0.9314946 0.9596459 0.9948609 1.0116929 1.0270862 1.0403017 1.0606770 1.0786448 1.0948466 1.1125105 1.1387730 1.1545145 1.2038379 1.2425618 1.2829297 1.3272641 1.3389279 1.3708381 1.3968077 1.4382101 1.4973394 1.5525971 1.6736424 1.6890967 1.7282056 1.7332175 1.7882625 1.8068963 1.8456000 1.8830181 1.9107552 1.9339156 1.9632758 1.9832541 1.9997466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2621.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.110 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.25926 0.41667 440 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189506 -3.3164235 -3.3160189 -3.3135004 -3.3048161 -3.3041647 -1.6839000 -1.6737559 -0.7755221 -0.7323854 -0.5190194 -0.4926982 -0.4833674 -0.4736771 -0.4200938 -0.3511432 -0.1880360 -0.1126673 0.2763228 0.2984633 0.3221666 0.3261798 0.3394607 0.3515251 0.3534400 0.3884264 0.3897307 0.4069603 0.4233816 0.4322034 0.4683321 0.5065408 0.5208357 0.5273765 0.5356274 0.5701325 0.6328290 0.6734205 0.7070401 0.7217253 0.8432821 0.8693550 0.8770400 0.8786993 0.8870360 0.8929251 0.8985027 0.9005278 0.9018900 0.9053654 0.9103842 0.9191839 0.9214854 0.9236135 0.9291957 0.9601265 0.9933734 1.0086704 1.0311738 1.0450903 1.0564308 1.0852171 1.1015139 1.1083763 1.1278308 1.1451578 1.1978207 1.2514491 1.2751866 1.3294068 1.3375743 1.3697468 1.3993397 1.4569672 1.4923123 1.5477150 1.6951713 1.7073745 1.7357761 1.7524318 1.7740746 1.8032079 1.8250465 1.8599606 1.9135759 1.9332186 1.9556770 1.9759626 1.9961362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1674.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 852.507 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.152 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.18519 0.25926 0.50000 441 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189508 -3.3164241 -3.3160193 -3.3135000 -3.3048164 -3.3041651 -1.6838995 -1.6737564 -0.7755213 -0.7323849 -0.5190985 -0.4925768 -0.4833717 -0.4737108 -0.4200931 -0.3511392 -0.1880062 -0.1127091 0.2762018 0.2989505 0.3233010 0.3248633 0.3384144 0.3515542 0.3531768 0.3889638 0.3903531 0.4065879 0.4234715 0.4323370 0.4682833 0.5065794 0.5208103 0.5276478 0.5356098 0.5699693 0.6328512 0.6734393 0.7075759 0.7224009 0.8424811 0.8708114 0.8755304 0.8779185 0.8870545 0.8930886 0.8992897 0.8999988 0.9028023 0.9038133 0.9101204 0.9205015 0.9206426 0.9262743 0.9266343 0.9601404 0.9929209 1.0075541 1.0329522 1.0489531 1.0528339 1.0906077 1.1021740 1.1063778 1.1218334 1.1431952 1.1955368 1.2572175 1.2698725 1.3300999 1.3370968 1.3690827 1.3997376 1.4685679 1.4871396 1.5449763 1.6976488 1.7242754 1.7413768 1.7625292 1.7725452 1.7868012 1.8212701 1.8479468 1.9151256 1.9300325 1.9573451 1.9736654 1.9946446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1717.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 708.111 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.422 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.18519 0.29630 0.00000 442 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188955 -3.3163420 -3.3161103 -3.3135653 -3.3047721 -3.3042046 -1.6827197 -1.6738611 -0.7764399 -0.7403576 -0.5164050 -0.4957009 -0.4849759 -0.4744872 -0.4121134 -0.3520575 -0.1811525 -0.1129984 0.2749830 0.2825894 0.3202540 0.3420976 0.3533022 0.3574720 0.3638090 0.3717235 0.3858065 0.4154269 0.4207147 0.4339148 0.4700540 0.4996238 0.5171714 0.5210181 0.5341763 0.5667311 0.6349962 0.6647989 0.6943426 0.7059634 0.8532117 0.8712335 0.8785777 0.8828337 0.8867135 0.8918853 0.8975836 0.8980459 0.9011182 0.9113995 0.9128330 0.9142126 0.9175896 0.9253830 0.9374297 0.9542128 0.9830912 1.0131057 1.0273572 1.0464746 1.0569324 1.0670886 1.1041610 1.1093724 1.1743544 1.1997239 1.2593707 1.2648851 1.2856361 1.2859549 1.3316202 1.3458353 1.3924208 1.4431997 1.5129657 1.5214962 1.6182331 1.6509023 1.7072580 1.7209034 1.8068712 1.8518394 1.8890931 1.8898062 1.9350681 1.9681541 1.9729386 1.9959426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 639.559 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.704 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.29630 0.08333 443 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188956 -3.3163428 -3.3161101 -3.3135658 -3.3047731 -3.3042049 -1.6827194 -1.6738616 -0.7764404 -0.7403582 -0.5164858 -0.4955824 -0.4849825 -0.4745033 -0.4121192 -0.3520726 -0.1810987 -0.1130413 0.2742137 0.2832439 0.3209424 0.3407036 0.3527809 0.3576514 0.3628459 0.3737313 0.3860211 0.4148767 0.4207860 0.4342108 0.4700122 0.4996961 0.5171431 0.5211924 0.5341455 0.5665943 0.6350265 0.6649073 0.6944624 0.7066392 0.8526280 0.8704012 0.8792932 0.8828027 0.8865748 0.8916184 0.8967279 0.8980907 0.9016035 0.9109923 0.9130743 0.9141812 0.9173400 0.9250141 0.9368769 0.9545005 0.9854684 1.0131293 1.0253968 1.0453388 1.0592232 1.0678181 1.0994052 1.1141708 1.1701995 1.2011683 1.2408348 1.2618223 1.2808500 1.3099232 1.3346751 1.3451602 1.3917922 1.4403836 1.5100754 1.5314466 1.6196860 1.6530201 1.7092717 1.7214782 1.8063984 1.8478214 1.8853669 1.8950510 1.9339917 1.9570441 1.9748672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 636.638 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.29630 0.16667 444 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188955 -3.3163428 -3.3161100 -3.3135660 -3.3047728 -3.3042047 -1.6827183 -1.6738627 -0.7764409 -0.7403585 -0.5167024 -0.4952612 -0.4850003 -0.4745467 -0.4121336 -0.3521127 -0.1809504 -0.1131588 0.2726000 0.2845554 0.3228011 0.3375746 0.3514784 0.3576537 0.3611435 0.3780874 0.3865731 0.4134690 0.4208834 0.4350045 0.4699020 0.4998956 0.5170727 0.5217016 0.5340742 0.5662102 0.6351154 0.6652058 0.6949473 0.7083530 0.8512599 0.8692550 0.8802913 0.8831328 0.8864219 0.8912925 0.8958087 0.8985871 0.9023240 0.9103605 0.9132410 0.9140822 0.9173751 0.9245524 0.9359867 0.9557526 0.9908756 1.0134209 1.0213915 1.0435753 1.0636918 1.0697243 1.0944328 1.1200378 1.1613606 1.1976883 1.2186664 1.2536423 1.2872815 1.3202822 1.3433417 1.3545234 1.3905241 1.4358041 1.5068796 1.5494749 1.6258026 1.6589578 1.7151315 1.7241340 1.8054948 1.8375768 1.8801893 1.9009775 1.9242232 1.9497413 1.9739443 1.9965358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 641.451 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.397 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.29630 0.25000 445 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188960 -3.3163427 -3.3161102 -3.3135652 -3.3047727 -3.3042050 -1.6827168 -1.6738643 -0.7764417 -0.7403598 -0.5169893 -0.4948285 -0.4850244 -0.4746093 -0.4121534 -0.3521678 -0.1807469 -0.1133209 0.2709887 0.2857502 0.3252881 0.3344375 0.3493643 0.3573514 0.3597507 0.3827395 0.3873393 0.4117200 0.4207921 0.4360347 0.4697626 0.5001568 0.5169759 0.5224329 0.5339900 0.5656348 0.6352414 0.6656084 0.6959137 0.7104318 0.8491777 0.8690847 0.8797678 0.8834104 0.8862695 0.8909107 0.8960533 0.8993062 0.9025455 0.9095952 0.9115687 0.9153941 0.9183686 0.9243087 0.9348821 0.9574172 0.9950130 1.0147537 1.0179322 1.0434046 1.0661966 1.0722640 1.0930194 1.1246367 1.1513583 1.1791895 1.2078402 1.2526915 1.2893147 1.3216310 1.3409602 1.3771282 1.3928750 1.4354996 1.5035096 1.5625493 1.6420682 1.6673946 1.7235111 1.7307049 1.8052123 1.8237087 1.8676388 1.8984828 1.9164711 1.9497836 1.9676320 1.9807734 1.9995286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1598.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1192.065 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.620 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.29630 0.33333 446 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188959 -3.3163436 -3.3161103 -3.3135655 -3.3047731 -3.3042056 -1.6827152 -1.6738661 -0.7764428 -0.7403599 -0.5172668 -0.4944024 -0.4850482 -0.4746756 -0.4121727 -0.3522229 -0.1805420 -0.1134847 0.2697627 0.2865176 0.3276927 0.3323538 0.3466610 0.3571668 0.3588155 0.3858524 0.3887985 0.4102174 0.4204141 0.4370228 0.4696357 0.5004017 0.5168776 0.5232187 0.5338985 0.5649872 0.6353710 0.6659952 0.6972079 0.7122195 0.8471462 0.8698568 0.8783691 0.8820467 0.8865926 0.8912075 0.8970314 0.9001238 0.9025211 0.9077694 0.9104481 0.9165981 0.9196756 0.9245287 0.9334406 0.9586682 0.9952469 1.0127016 1.0217024 1.0459597 1.0649157 1.0751589 1.0957522 1.1268448 1.1415170 1.1596569 1.1999484 1.2575159 1.2863872 1.3229638 1.3385639 1.3809170 1.4046545 1.4457831 1.4994797 1.5642062 1.6705559 1.6762621 1.7332046 1.7422672 1.8046417 1.8081486 1.8482539 1.8801330 1.9220476 1.9460692 1.9496119 1.9786026 1.9883592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1159.088 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.18519 0.29630 0.41667 447 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188959 -3.3163440 -3.3161095 -3.3135657 -3.3047732 -3.3042058 -1.6827140 -1.6738673 -0.7764425 -0.7403605 -0.5174644 -0.4940936 -0.4850651 -0.4747262 -0.4121866 -0.3522637 -0.1803911 -0.1136058 0.2690373 0.2868581 0.3293606 0.3315422 0.3442662 0.3572857 0.3581579 0.3867023 0.3908530 0.4093746 0.4199090 0.4377337 0.4695581 0.5005830 0.5168035 0.5238303 0.5338336 0.5644714 0.6354665 0.6662786 0.6983739 0.7133252 0.8458767 0.8710503 0.8773111 0.8798326 0.8871242 0.8917433 0.8982591 0.9004037 0.9030974 0.9058234 0.9099684 0.9178361 0.9202787 0.9263308 0.9314810 0.9589180 0.9943917 1.0103971 1.0271280 1.0503838 1.0612553 1.0777329 1.1010322 1.1228621 1.1343380 1.1486119 1.1941433 1.2646664 1.2803777 1.3243205 1.3367968 1.3799662 1.4099063 1.4648658 1.4936567 1.5595576 1.6829767 1.7034942 1.7423959 1.7579181 1.7856857 1.8040601 1.8338275 1.8583593 1.9229672 1.9306118 1.9512751 1.9742641 1.9887307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1013.306 Mflops Seclr4(Backtransform (CPU)) : 0.100 232.258 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.18519 0.29630 0.50000 448 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188953 -3.3163438 -3.3161091 -3.3135659 -3.3047727 -3.3042054 -1.6827136 -1.6738677 -0.7764424 -0.7403607 -0.5175355 -0.4939813 -0.4850714 -0.4747450 -0.4121913 -0.3522787 -0.1803357 -0.1136499 0.2688031 0.2869378 0.3299324 0.3314369 0.3432812 0.3575853 0.3577129 0.3868419 0.3916791 0.4091510 0.4196618 0.4379915 0.4695302 0.5006470 0.5167732 0.5240645 0.5338127 0.5642713 0.6355017 0.6663888 0.6988568 0.7136856 0.8454942 0.8716685 0.8772097 0.8785571 0.8873145 0.8919512 0.8991491 0.8998312 0.9039729 0.9043635 0.9100977 0.9185999 0.9202495 0.9284079 0.9294122 0.9587632 0.9941354 1.0095101 1.0293424 1.0541483 1.0578843 1.0789008 1.1056417 1.1164281 1.1325310 1.1459415 1.1920155 1.2710640 1.2743246 1.3248793 1.3361289 1.3795024 1.4109798 1.4791612 1.4858322 1.5566038 1.6855173 1.7221318 1.7497343 1.7686911 1.7688594 1.7963648 1.8365810 1.8430353 1.9200975 1.9260460 1.9557824 1.9692148 1.9954883 1.9981947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1691.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 776.868 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.18519 0.33333 0.00000 449 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188040 -3.3166663 -3.3157979 -3.3136671 -3.3047250 -3.3042497 -1.6815043 -1.6740717 -0.7770348 -0.7479133 -0.5142161 -0.4962436 -0.4867439 -0.4761653 -0.4046191 -0.3542141 -0.1731147 -0.1146795 0.2703478 0.2742135 0.3256225 0.3411970 0.3592188 0.3630202 0.3652523 0.3721215 0.3896200 0.4181997 0.4199338 0.4376606 0.4702619 0.4927599 0.5133651 0.5191497 0.5322620 0.5604966 0.6376247 0.6584560 0.6893693 0.7000218 0.8537423 0.8753940 0.8760309 0.8819096 0.8851445 0.8921571 0.8974435 0.8976515 0.9021571 0.9102996 0.9130114 0.9142870 0.9175432 0.9258131 0.9404618 0.9487359 0.9831784 1.0043029 1.0285433 1.0368515 1.0667717 1.0740731 1.1115202 1.1164581 1.1707550 1.2108305 1.2602248 1.2840772 1.2851310 1.2933892 1.3369691 1.3436795 1.3995542 1.4403695 1.5175334 1.5357933 1.6217615 1.6275071 1.7180571 1.7344818 1.8125666 1.8540915 1.8676736 1.8943869 1.9549152 1.9591456 1.9641974 1.9835604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1654.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 716.557 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.18519 0.33333 0.08333 450 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188040 -3.3166656 -3.3157975 -3.3136667 -3.3047253 -3.3042495 -1.6815040 -1.6740721 -0.7770354 -0.7479139 -0.5142875 -0.4961346 -0.4867522 -0.4761682 -0.4046319 -0.3542402 -0.1730443 -0.1147156 0.2690569 0.2750137 0.3265302 0.3401439 0.3585436 0.3628100 0.3659877 0.3732163 0.3895132 0.4175438 0.4198567 0.4381753 0.4702246 0.4928387 0.5133434 0.5193038 0.5322426 0.5603865 0.6376307 0.6585739 0.6891581 0.7007185 0.8533135 0.8730658 0.8787535 0.8820378 0.8849997 0.8922991 0.8967474 0.8978902 0.9026228 0.9104268 0.9130060 0.9143007 0.9175253 0.9257683 0.9394082 0.9503845 0.9851520 1.0045923 1.0259003 1.0390700 1.0661889 1.0749383 1.1069036 1.1209455 1.1680900 1.2093296 1.2481312 1.2680798 1.2896053 1.3153131 1.3392364 1.3440558 1.3993951 1.4391988 1.5187335 1.5402151 1.6233361 1.6309205 1.7194393 1.7341253 1.8117979 1.8513212 1.8677800 1.8956735 1.9411862 1.9606696 1.9653101 1.9890714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 647.390 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.33333 0.16667 451 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188041 -3.3166659 -3.3157966 -3.3136671 -3.3047250 -3.3042500 -1.6815030 -1.6740730 -0.7770373 -0.7479156 -0.5144784 -0.4958407 -0.4867759 -0.4761766 -0.4046670 -0.3543119 -0.1728513 -0.1148156 0.2667497 0.2759702 0.3289704 0.3380147 0.3569797 0.3621760 0.3665445 0.3768232 0.3891948 0.4159292 0.4194893 0.4394753 0.4701219 0.4930337 0.5132749 0.5197354 0.5321919 0.5600535 0.6376511 0.6588902 0.6888735 0.7022999 0.8522185 0.8712851 0.8803888 0.8824771 0.8850861 0.8922420 0.8954128 0.8984717 0.9031667 0.9101692 0.9126626 0.9139150 0.9178375 0.9254533 0.9375658 0.9535238 0.9897008 1.0057523 1.0216844 1.0417790 1.0655311 1.0766685 1.1014840 1.1263901 1.1614669 1.2007581 1.2259731 1.2630421 1.2953631 1.3234277 1.3395893 1.3629544 1.3992090 1.4376792 1.5179237 1.5539325 1.6291800 1.6397540 1.7233558 1.7341651 1.8100660 1.8433887 1.8667287 1.8994645 1.9162371 1.9624571 1.9688401 1.9864568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 641.451 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.677 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.33333 0.25000 452 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188037 -3.3166663 -3.3157966 -3.3136672 -3.3047253 -3.3042499 -1.6815017 -1.6740744 -0.7770408 -0.7479179 -0.5147304 -0.4954461 -0.4868074 -0.4761908 -0.4047143 -0.3544101 -0.1725859 -0.1149538 0.2645606 0.2762866 0.3320639 0.3365465 0.3545917 0.3617306 0.3662183 0.3816655 0.3887705 0.4140086 0.4186652 0.4411046 0.4699964 0.4932911 0.5131794 0.5203551 0.5321385 0.5595428 0.6376998 0.6593148 0.6889874 0.7039025 0.8509160 0.8705408 0.8797939 0.8834993 0.8855384 0.8916897 0.8954502 0.8992834 0.9033267 0.9100386 0.9112178 0.9144852 0.9184313 0.9257741 0.9361128 0.9564909 0.9933112 1.0097847 1.0175622 1.0437986 1.0654440 1.0779675 1.0983637 1.1309807 1.1530802 1.1811739 1.2122106 1.2634785 1.2994196 1.3219198 1.3367021 1.3873805 1.4019456 1.4396165 1.5148666 1.5680471 1.6428024 1.6516460 1.7296221 1.7372779 1.8083766 1.8313247 1.8617828 1.8905260 1.9047060 1.9601151 1.9657905 1.9797934 1.9846676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1747.953 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1020.703 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.397 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.18519 0.33333 0.33333 453 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188039 -3.3166666 -3.3157970 -3.3136666 -3.3047251 -3.3042505 -1.6815005 -1.6740758 -0.7770443 -0.7479204 -0.5149739 -0.4950582 -0.4868384 -0.4762073 -0.4047620 -0.3545084 -0.1723186 -0.1150945 0.2628896 0.2760410 0.3341237 0.3371726 0.3518267 0.3616588 0.3655629 0.3851147 0.3892889 0.4124377 0.4173675 0.4426169 0.4698855 0.4935325 0.5130826 0.5210213 0.5320960 0.5589649 0.6377739 0.6597261 0.6895614 0.7049603 0.8500318 0.8706193 0.8786328 0.8829451 0.8859369 0.8911236 0.8966218 0.9002822 0.9036043 0.9090095 0.9100207 0.9154157 0.9190732 0.9269328 0.9349391 0.9582816 0.9944015 1.0133674 1.0166553 1.0468169 1.0649832 1.0777628 1.0986572 1.1344034 1.1440910 1.1606715 1.2034510 1.2663994 1.3004203 1.3205658 1.3335928 1.3928704 1.4145568 1.4500299 1.5114351 1.5725619 1.6623942 1.6689739 1.7369150 1.7457222 1.8059516 1.8156320 1.8497072 1.8709319 1.9066313 1.9464739 1.9563334 1.9645749 1.9885181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1772.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 905.349 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.33333 0.41667 454 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188039 -3.3166669 -3.3157967 -3.3136669 -3.3047254 -3.3042504 -1.6814995 -1.6740768 -0.7770462 -0.7479213 -0.5151469 -0.4947777 -0.4868614 -0.4762206 -0.4047966 -0.3545802 -0.1721215 -0.1151992 0.2618823 0.2756148 0.3352000 0.3385541 0.3497226 0.3618062 0.3649435 0.3853435 0.3917153 0.4116763 0.4158891 0.4436691 0.4698132 0.4937082 0.5130103 0.5215366 0.5320715 0.5584977 0.6378362 0.6600208 0.6902702 0.7053806 0.8498032 0.8709066 0.8777302 0.8818123 0.8864518 0.8911643 0.8980303 0.9006212 0.9043007 0.9072191 0.9097458 0.9161653 0.9194020 0.9287347 0.9337433 0.9585226 0.9952283 1.0100772 1.0227623 1.0515304 1.0627934 1.0766531 1.1021911 1.1326157 1.1363776 1.1492153 1.1978210 1.2693712 1.2992584 1.3205764 1.3311595 1.3926925 1.4210372 1.4664356 1.5084636 1.5692010 1.6718492 1.6999446 1.7432402 1.7584494 1.7889662 1.8053370 1.8399529 1.8570150 1.9009314 1.9392061 1.9481451 1.9520563 1.9990097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1671.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 697.935 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.829 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.18519 0.33333 0.50000 455 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188034 -3.3166667 -3.3157960 -3.3136670 -3.3047250 -3.3042501 -1.6814991 -1.6740772 -0.7770468 -0.7479213 -0.5152093 -0.4946756 -0.4868697 -0.4762258 -0.4048086 -0.3546066 -0.1720490 -0.1152376 0.2615505 0.2754145 0.3358711 0.3387926 0.3490379 0.3619148 0.3646764 0.3851050 0.3928870 0.4115865 0.4151222 0.4440460 0.4697895 0.4937735 0.5129842 0.5217354 0.5320648 0.5583136 0.6378627 0.6601338 0.6905987 0.7054580 0.8498305 0.8709801 0.8774985 0.8811194 0.8866327 0.8913183 0.8987472 0.9005325 0.9053556 0.9060150 0.9098022 0.9165959 0.9195568 0.9301480 0.9327797 0.9583377 0.9956741 1.0087349 1.0251936 1.0553972 1.0600055 1.0760541 1.1055653 1.1254309 1.1364430 1.1468479 1.1958523 1.2706205 1.2984317 1.3208250 1.3301986 1.3924819 1.4225743 1.4746087 1.5069420 1.5664391 1.6752716 1.7191276 1.7474693 1.7673249 1.7700222 1.8004700 1.8414070 1.8477793 1.8965793 1.9392951 1.9429273 1.9488667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1765.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1352.069 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.534 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.37037 0.00000 456 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186756 -3.3169815 -3.3154888 -3.3138019 -3.3046747 -3.3042977 -1.6802970 -1.6743986 -0.7771575 -0.7548130 -0.5114936 -0.4961631 -0.4885403 -0.4782471 -0.3975444 -0.3575151 -0.1646055 -0.1173408 0.2658194 0.2670281 0.3297718 0.3400689 0.3652008 0.3664805 0.3669191 0.3759162 0.3928573 0.4186623 0.4216458 0.4411261 0.4696437 0.4860006 0.5102863 0.5178876 0.5301873 0.5535781 0.6402005 0.6540080 0.6859539 0.6948938 0.8546857 0.8720930 0.8802229 0.8812360 0.8842668 0.8919812 0.8972793 0.8982785 0.9037087 0.9092891 0.9132540 0.9155442 0.9177293 0.9266725 0.9428746 0.9432509 0.9844976 0.9974010 1.0269922 1.0289328 1.0771573 1.0817188 1.1145854 1.1195988 1.1687909 1.2158508 1.2583710 1.2903101 1.2937891 1.3118923 1.3429165 1.3447856 1.4096925 1.4363938 1.5200198 1.5546313 1.6011356 1.6328185 1.7275031 1.7408597 1.8066767 1.8213687 1.8612791 1.8921038 1.9439543 1.9585416 1.9845754 1.9870143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1007.334 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.18519 0.37037 0.08333 457 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186770 -3.3169817 -3.3154898 -3.3138021 -3.3046747 -3.3042982 -1.6802967 -1.6743989 -0.7771599 -0.7548147 -0.5115546 -0.4960689 -0.4885492 -0.4782382 -0.3975655 -0.3575483 -0.1645270 -0.1173626 0.2639801 0.2679949 0.3308734 0.3395512 0.3642713 0.3656481 0.3697789 0.3757267 0.3925037 0.4184251 0.4209263 0.4418580 0.4695619 0.4860503 0.5102614 0.5180243 0.5301938 0.5535268 0.6401308 0.6540550 0.6854702 0.6955254 0.8543648 0.8714089 0.8808143 0.8814562 0.8840737 0.8921589 0.8971291 0.8976509 0.9037163 0.9092749 0.9132105 0.9152086 0.9176538 0.9264795 0.9397688 0.9470948 0.9859075 0.9977401 1.0241136 1.0317326 1.0754612 1.0828681 1.1109358 1.1230287 1.1663294 1.2119079 1.2565884 1.2673826 1.3058304 1.3235111 1.3402398 1.3507955 1.4099008 1.4361092 1.5244640 1.5545435 1.6055799 1.6347233 1.7283772 1.7395893 1.8061361 1.8204686 1.8623379 1.8912654 1.9300331 1.9631437 1.9816712 1.9900231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1711.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 817.887 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.888 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.18519 0.37037 0.16667 458 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186772 -3.3169835 -3.3154901 -3.3138020 -3.3046750 -3.3042988 -1.6802960 -1.6743997 -0.7771633 -0.7548170 -0.5117178 -0.4958142 -0.4885718 -0.4782139 -0.3976221 -0.3576380 -0.1643109 -0.1174235 0.2613044 0.2683172 0.3338716 0.3386873 0.3626440 0.3650242 0.3740112 0.3758460 0.3914935 0.4176761 0.4191330 0.4437106 0.4693431 0.4861832 0.5102027 0.5183982 0.5302116 0.5533729 0.6399578 0.6541902 0.6845666 0.6967864 0.8537093 0.8705657 0.8805410 0.8831903 0.8841297 0.8925582 0.8958066 0.8983626 0.9038073 0.9090658 0.9131385 0.9143824 0.9177367 0.9265724 0.9374402 0.9515958 0.9891479 0.9996275 1.0212538 1.0344490 1.0724166 1.0846701 1.1062679 1.1275786 1.1598826 1.1992507 1.2396117 1.2637238 1.3087851 1.3304617 1.3371894 1.3725589 1.4105800 1.4362903 1.5321307 1.5585771 1.6175358 1.6402353 1.7309141 1.7372486 1.8040288 1.8190268 1.8631779 1.8899500 1.9060001 1.9630274 1.9728141 1.9939617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1627.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 727.210 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.672 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.18519 0.37037 0.25000 459 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186769 -3.3169835 -3.3154901 -3.3138022 -3.3046752 -3.3042988 -1.6802950 -1.6744008 -0.7771684 -0.7548208 -0.5119322 -0.4954734 -0.4886021 -0.4781825 -0.3976989 -0.3577606 -0.1640137 -0.1175083 0.2587636 0.2676957 0.3374279 0.3390874 0.3600344 0.3649574 0.3739596 0.3807893 0.3899943 0.4161770 0.4171154 0.4460138 0.4690200 0.4863662 0.5101155 0.5189414 0.5302681 0.5531062 0.6397607 0.6543541 0.6839417 0.6977980 0.8534049 0.8700781 0.8797742 0.8837191 0.8852533 0.8925047 0.8952846 0.8991640 0.9041093 0.9092354 0.9125551 0.9138919 0.9180669 0.9273557 0.9363660 0.9557130 0.9912407 1.0049683 1.0185088 1.0363148 1.0699523 1.0853577 1.1031895 1.1316244 1.1514733 1.1793215 1.2252245 1.2661842 1.3112850 1.3283804 1.3340214 1.3974685 1.4126361 1.4400591 1.5338616 1.5701530 1.6349227 1.6494548 1.7347231 1.7371702 1.8002859 1.8174452 1.8599998 1.8796839 1.8893120 1.9553011 1.9594345 1.9932494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1734.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 986.564 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.032 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.18519 0.37037 0.33333 460 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186769 -3.3169836 -3.3154896 -3.3138024 -3.3046750 -3.3042990 -1.6802940 -1.6744019 -0.7771731 -0.7548246 -0.5121388 -0.4951399 -0.4886314 -0.4781526 -0.3977757 -0.3578830 -0.1637144 -0.1175959 0.2567764 0.2665765 0.3389078 0.3426119 0.3571578 0.3650766 0.3731344 0.3852463 0.3892810 0.4137807 0.4156411 0.4481561 0.4686714 0.4865376 0.5100307 0.5195071 0.5303611 0.5527740 0.6396103 0.6545015 0.6837971 0.6981970 0.8536201 0.8700736 0.8787171 0.8833689 0.8862262 0.8915408 0.8964180 0.9001446 0.9045095 0.9092749 0.9109394 0.9142529 0.9181610 0.9285621 0.9361240 0.9584116 0.9927138 1.0117250 1.0151433 1.0386038 1.0687523 1.0842392 1.1025094 1.1344522 1.1434558 1.1588565 1.2160985 1.2685427 1.3136240 1.3251114 1.3307462 1.4066728 1.4198060 1.4528742 1.5324357 1.5785797 1.6522679 1.6675540 1.7371087 1.7435213 1.7961461 1.8105181 1.8531258 1.8578376 1.8849207 1.9417809 1.9492088 1.9780938 1.9991091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1686.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 942.053 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.37037 0.41667 461 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186765 -3.3169840 -3.3154885 -3.3138027 -3.3046750 -3.3042983 -1.6802932 -1.6744027 -0.7771758 -0.7548270 -0.5122855 -0.4948998 -0.4886517 -0.4781317 -0.3978320 -0.3579731 -0.1634937 -0.1176614 0.2555529 0.2655638 0.3407617 0.3447643 0.3553572 0.3650793 0.3725026 0.3849392 0.3924489 0.4113475 0.4146437 0.4496698 0.4683948 0.4866612 0.5099678 0.5199363 0.5304513 0.5524890 0.6395270 0.6546085 0.6839725 0.6981315 0.8542783 0.8701929 0.8778882 0.8830022 0.8866530 0.8911110 0.8980277 0.9007640 0.9053196 0.9090497 0.9096247 0.9149278 0.9183376 0.9298159 0.9364746 0.9590908 0.9951723 1.0094314 1.0190352 1.0414549 1.0681518 1.0824237 1.1041934 1.1332328 1.1364732 1.1469571 1.2107631 1.2700703 1.3158288 1.3220284 1.3283514 1.4076415 1.4243133 1.4696019 1.5308789 1.5792336 1.6631956 1.6959227 1.7376629 1.7544075 1.7875433 1.7953790 1.8456746 1.8507347 1.8734827 1.9352986 1.9418083 1.9639596 1.9952644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1717.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 808.079 Mflops Seclr4(Backtransform (CPU)) : 0.070 324.246 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.18519 0.37037 0.50000 462 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186761 -3.3169839 -3.3154872 -3.3138024 -3.3046757 -3.3042972 -1.6802929 -1.6744030 -0.7771769 -0.7548274 -0.5123383 -0.4948128 -0.4886586 -0.4781243 -0.3978518 -0.3580055 -0.1634124 -0.1176856 0.2551460 0.2651598 0.3422412 0.3445350 0.3551163 0.3650071 0.3722790 0.3842982 0.3943086 0.4101613 0.4142845 0.4502199 0.4682886 0.4867048 0.5099476 0.5200995 0.5304918 0.5523704 0.6395063 0.6546448 0.6840952 0.6980297 0.8546608 0.8702464 0.8776375 0.8827443 0.8866383 0.8910666 0.8988478 0.9009346 0.9061126 0.9084592 0.9094004 0.9152574 0.9184572 0.9304019 0.9367972 0.9589615 0.9970440 1.0069107 1.0214527 1.0428582 1.0678172 1.0816662 1.1061577 1.1279241 1.1347230 1.1454178 1.2089682 1.2705623 1.3173107 1.3201942 1.3274870 1.4077256 1.4254940 1.4770665 1.5302008 1.5779891 1.6674571 1.7140168 1.7373706 1.7625907 1.7702717 1.7928402 1.8413964 1.8534623 1.8647118 1.9353755 1.9379330 1.9584314 1.9933261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 657.307 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.554 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.40741 0.00000 463 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185164 -3.3172881 -3.3151921 -3.3139696 -3.3046222 -3.3043503 -1.6791328 -1.6748557 -0.7766575 -0.7608824 -0.5084383 -0.4959956 -0.4899332 -0.4806576 -0.3908092 -0.3617598 -0.1559411 -0.1211347 0.2614955 0.2617405 0.3326135 0.3388538 0.3679773 0.3684271 0.3711283 0.3816378 0.3955783 0.4166736 0.4260989 0.4435044 0.4684609 0.4797734 0.5084482 0.5166234 0.5285705 0.5465318 0.6425677 0.6510608 0.6839796 0.6906688 0.8558857 0.8684729 0.8802159 0.8813299 0.8854672 0.8915292 0.8967197 0.8979737 0.9045298 0.9079533 0.9133572 0.9168855 0.9174726 0.9268453 0.9388640 0.9437808 0.9855636 0.9920778 1.0194264 1.0278353 1.0873470 1.0892134 1.1139794 1.1191755 1.1696180 1.2105373 1.2639475 1.2955985 1.3008360 1.3226329 1.3485682 1.3556599 1.4198995 1.4309761 1.5197233 1.5757911 1.5952709 1.6321373 1.7337568 1.7388311 1.7632578 1.8299919 1.8383085 1.8807310 1.9374043 1.9542340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 654.572 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.40741 0.08333 464 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185157 -3.3172882 -3.3151919 -3.3139693 -3.3046221 -3.3043490 -1.6791326 -1.6748559 -0.7766589 -0.7608837 -0.5084881 -0.4959292 -0.4899296 -0.4806372 -0.3908362 -0.3617957 -0.1558612 -0.1211363 0.2595855 0.2624585 0.3338397 0.3389416 0.3673133 0.3703751 0.3707125 0.3814743 0.3950987 0.4163377 0.4253724 0.4444256 0.4682823 0.4798221 0.5084290 0.5167361 0.5286303 0.5465732 0.6423958 0.6509947 0.6833770 0.6911372 0.8558142 0.8684487 0.8801221 0.8818279 0.8858117 0.8919707 0.8970804 0.8974911 0.9045611 0.9080996 0.9135066 0.9168121 0.9173630 0.9271548 0.9378557 0.9458844 0.9868569 0.9925436 1.0191437 1.0281823 1.0847973 1.0909463 1.1116432 1.1214773 1.1667393 1.2059615 1.2649039 1.2771899 1.3055042 1.3326570 1.3474738 1.3621935 1.4195195 1.4325594 1.5246636 1.5747262 1.6003897 1.6341393 1.7340138 1.7373262 1.7637158 1.8261834 1.8420778 1.8799868 1.9250821 1.9582664 1.9961298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1603.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 647.150 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.40741 0.16667 465 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185157 -3.3172893 -3.3151915 -3.3139696 -3.3046219 -3.3043498 -1.6791321 -1.6748564 -0.7766624 -0.7608877 -0.5086213 -0.4957528 -0.4899180 -0.4805825 -0.3909119 -0.3618951 -0.1556428 -0.1211422 0.2568938 0.2619667 0.3372155 0.3394405 0.3673296 0.3685124 0.3745984 0.3811947 0.3936951 0.4152977 0.4236152 0.4467448 0.4677536 0.4799494 0.5083811 0.5170322 0.5287962 0.5466532 0.6419384 0.6508115 0.6821753 0.6919222 0.8558003 0.8684911 0.8800002 0.8821570 0.8868619 0.8926682 0.8960712 0.8979090 0.9045332 0.9080873 0.9136009 0.9159667 0.9172206 0.9274468 0.9367454 0.9499247 0.9889559 0.9951666 1.0189629 1.0284220 1.0805797 1.0926108 1.1083073 1.1251584 1.1589437 1.1928261 1.2572185 1.2675331 1.3066724 1.3318089 1.3516059 1.3822250 1.4194572 1.4363657 1.5372846 1.5742514 1.6133577 1.6396420 1.7323860 1.7365436 1.7641738 1.8203466 1.8464005 1.8783131 1.9036809 1.9555700 1.9804960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 1065.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 639.381 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.910 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.5 K= 0.18519 0.40741 0.25000 466 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185155 -3.3172893 -3.3151911 -3.3139694 -3.3046222 -3.3043499 -1.6791314 -1.6748571 -0.7766680 -0.7608924 -0.5087965 -0.4955224 -0.4898960 -0.4805091 -0.3910149 -0.3620300 -0.1553423 -0.1211517 0.2541807 0.2605040 0.3406880 0.3419845 0.3655712 0.3677532 0.3779437 0.3825712 0.3914881 0.4134522 0.4215844 0.4497190 0.4668879 0.4801263 0.5083135 0.5174434 0.5290663 0.5467240 0.6413562 0.6505446 0.6811186 0.6923244 0.8563212 0.8688374 0.8794741 0.8821988 0.8879978 0.8934409 0.8952357 0.8988973 0.9047968 0.9082829 0.9136021 0.9147433 0.9173397 0.9280520 0.9370355 0.9545312 0.9898866 1.0010791 1.0187243 1.0280925 1.0768084 1.0922802 1.1066696 1.1289798 1.1485022 1.1742105 1.2435904 1.2698569 1.3075037 1.3259262 1.3528570 1.4040446 1.4208655 1.4440602 1.5499877 1.5786058 1.6313559 1.6481573 1.7307039 1.7376309 1.7636649 1.8136117 1.8479305 1.8759393 1.8810392 1.9439675 1.9627863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1742.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1010.317 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.045 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.18519 0.40741 0.33333 467 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185151 -3.3172888 -3.3151907 -3.3139691 -3.3046221 -3.3043500 -1.6791307 -1.6748580 -0.7766743 -0.7608971 -0.5089648 -0.4953037 -0.4898675 -0.4804370 -0.3911178 -0.3621652 -0.1550396 -0.1211639 0.2519708 0.2587180 0.3428795 0.3468497 0.3624407 0.3678468 0.3782959 0.3875419 0.3888020 0.4106967 0.4198935 0.4527271 0.4657468 0.4803023 0.5082443 0.5178519 0.5294017 0.5467385 0.6408219 0.6502543 0.6804758 0.6922009 0.8573349 0.8691998 0.8786751 0.8821033 0.8887123 0.8924137 0.8964378 0.9001617 0.9053638 0.9086026 0.9131290 0.9141216 0.9172003 0.9287204 0.9384874 0.9583025 0.9911441 1.0074740 1.0165191 1.0287713 1.0751195 1.0897941 1.1066729 1.1319061 1.1386886 1.1553108 1.2349335 1.2714669 1.3085104 1.3203734 1.3525238 1.4144956 1.4235274 1.4595882 1.5550437 1.5881977 1.6480380 1.6641383 1.7328986 1.7381293 1.7628095 1.8026730 1.8451519 1.8623658 1.8710420 1.9310291 1.9488257 1.9967977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 879.823 Mflops Seclr4(Backtransform (CPU)) : 0.040 565.508 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.40741 0.41667 468 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185154 -3.3172891 -3.3151910 -3.3139700 -3.3046217 -3.3043494 -1.6791301 -1.6748586 -0.7766789 -0.7609008 -0.5090843 -0.4951512 -0.4898421 -0.4803853 -0.3911934 -0.3622645 -0.1548166 -0.1211741 0.2505717 0.2572937 0.3457525 0.3497516 0.3604694 0.3671922 0.3785081 0.3860714 0.3929711 0.4072952 0.4188483 0.4551901 0.4645443 0.4804265 0.5081920 0.5181405 0.5296886 0.5467113 0.6404594 0.6500313 0.6802180 0.6918333 0.8585363 0.8694564 0.8778410 0.8817148 0.8890501 0.8915312 0.8980139 0.9009251 0.9061447 0.9087980 0.9118958 0.9141433 0.9170896 0.9291284 0.9404568 0.9599243 0.9943057 1.0076308 1.0167552 1.0302335 1.0755032 1.0875487 1.1068663 1.1293676 1.1335079 1.1434774 1.2299623 1.2722587 1.3100228 1.3158291 1.3519270 1.4176239 1.4252229 1.4757999 1.5555265 1.5944179 1.6582700 1.6886887 1.7316296 1.7444792 1.7623749 1.7849819 1.8365673 1.8550033 1.8629372 1.9248378 1.9416948 1.9760905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 862.596 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.271 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.18519 0.40741 0.50000 469 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185157 -3.3172904 -3.3151913 -3.3139710 -3.3046234 -3.3043490 -1.6791299 -1.6748588 -0.7766807 -0.7609023 -0.5091277 -0.4950971 -0.4898322 -0.4803668 -0.3912214 -0.3623014 -0.1547349 -0.1211785 0.2500988 0.2567527 0.3483644 0.3490078 0.3604662 0.3664850 0.3788534 0.3847914 0.3958254 0.4051364 0.4184989 0.4562388 0.4639339 0.4804697 0.5081668 0.5182450 0.5297943 0.5466869 0.6403285 0.6499404 0.6801650 0.6916284 0.8589771 0.8694410 0.8773506 0.8814689 0.8889394 0.8911062 0.8986298 0.9009091 0.9065124 0.9085479 0.9113235 0.9140588 0.9166794 0.9289354 0.9415052 0.9600343 0.9973066 1.0041439 1.0185678 1.0307636 1.0759967 1.0867890 1.1071608 1.1254887 1.1311329 1.1418284 1.2283147 1.2724325 1.3120375 1.3126962 1.3516623 1.4184167 1.4256396 1.4825460 1.5552163 1.5957404 1.6627837 1.7022081 1.7311199 1.7534331 1.7546951 1.7756464 1.8320803 1.8500582 1.8616233 1.9236168 1.9405518 1.9666225 1.9985700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 916.095 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.952 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.18519 0.44444 0.00000 470 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183226 -3.3175799 -3.3149065 -3.3141667 -3.3045681 -3.3044032 -1.6780431 -1.6754508 -0.7753899 -0.7660059 -0.5052378 -0.4969134 -0.4898787 -0.4832679 -0.3843499 -0.3667340 -0.1474544 -0.1261285 0.2578920 0.2585277 0.3344362 0.3377039 0.3690524 0.3695824 0.3765730 0.3849999 0.3993152 0.4137469 0.4314039 0.4438223 0.4675835 0.4744892 0.5082196 0.5146528 0.5285267 0.5400098 0.6446019 0.6491155 0.6832750 0.6873938 0.8574875 0.8650687 0.8797546 0.8807930 0.8879766 0.8912993 0.8963233 0.8974133 0.9054033 0.9069852 0.9138656 0.9164850 0.9194889 0.9266032 0.9371008 0.9433922 0.9856675 0.9882217 1.0165390 1.0252766 1.0961559 1.0966860 1.1111763 1.1161374 1.1735086 1.2003104 1.2716777 1.2924183 1.3151828 1.3274001 1.3542895 1.3669999 1.4232335 1.4250288 1.5276768 1.5888240 1.6029671 1.6293200 1.7151900 1.7282080 1.7543574 1.8101539 1.8386338 1.8681317 1.9377560 1.9523423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 907.015 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.351 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.18519 0.44444 0.08333 471 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183230 -3.3175799 -3.3149066 -3.3141667 -3.3045683 -3.3044026 -1.6780429 -1.6754509 -0.7753917 -0.7660074 -0.5052759 -0.4968926 -0.4898472 -0.4832378 -0.3843829 -0.3667718 -0.1473809 -0.1261077 0.2565630 0.2584292 0.3356863 0.3383205 0.3689792 0.3709319 0.3758873 0.3847388 0.3988727 0.4133474 0.4308433 0.4446794 0.4673567 0.4745676 0.5082077 0.5147173 0.5286482 0.5401211 0.6443369 0.6489273 0.6827219 0.6876101 0.8576426 0.8653359 0.8797299 0.8808478 0.8884746 0.8917096 0.8964728 0.8970446 0.9053053 0.9070668 0.9138651 0.9164148 0.9191750 0.9266869 0.9371137 0.9444889 0.9868594 0.9888371 1.0165651 1.0251342 1.0931915 1.0986954 1.1097254 1.1175621 1.1700502 1.1958893 1.2713812 1.2906167 1.3031449 1.3329112 1.3587217 1.3727107 1.4205699 1.4314360 1.5316218 1.5897232 1.6067395 1.6310245 1.7150715 1.7275088 1.7542260 1.8080868 1.8397946 1.8677893 1.9282346 1.9525255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 813.002 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.105 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.18519 0.44444 0.16667 472 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183219 -3.3175798 -3.3149063 -3.3141666 -3.3045673 -3.3044021 -1.6780426 -1.6754512 -0.7753964 -0.7660122 -0.5053778 -0.4968388 -0.4897603 -0.4831553 -0.3844726 -0.3668745 -0.1471791 -0.1260513 0.2540508 0.2571773 0.3391206 0.3400920 0.3695049 0.3731843 0.3746013 0.3841273 0.3975887 0.4121427 0.4295364 0.4468448 0.4666926 0.4747781 0.5081762 0.5148833 0.5290025 0.5404248 0.6436154 0.6484048 0.6815685 0.6878329 0.8582277 0.8660447 0.8795045 0.8809707 0.8897867 0.8928619 0.8959918 0.8972954 0.9052471 0.9073223 0.9139059 0.9164407 0.9185308 0.9268529 0.9377384 0.9476807 0.9886254 0.9919362 1.0169891 1.0244449 1.0886012 1.0996839 1.1078415 1.1206677 1.1606934 1.1836485 1.2690706 1.2824782 1.2983549 1.3275760 1.3667253 1.3878029 1.4225744 1.4406230 1.5430212 1.5926451 1.6174253 1.6359770 1.7148875 1.7262846 1.7528670 1.8020616 1.8426476 1.8672294 1.9098683 1.9450817 1.9914069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 783.770 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.844 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.18519 0.44444 0.25000 473 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183218 -3.3175800 -3.3149069 -3.3141666 -3.3045674 -3.3044028 -1.6780422 -1.6754517 -0.7754031 -0.7660180 -0.5055122 -0.4967731 -0.4896373 -0.4830448 -0.3845958 -0.3670155 -0.1469025 -0.1259758 0.2512851 0.2550773 0.3427395 0.3440071 0.3700987 0.3708008 0.3776169 0.3840283 0.3956057 0.4100924 0.4280635 0.4496280 0.4656250 0.4750618 0.5081231 0.5151016 0.5295226 0.5408101 0.6426465 0.6476711 0.6804145 0.6876667 0.8593064 0.8669456 0.8791061 0.8807544 0.8906605 0.8943710 0.8945627 0.8983425 0.9053983 0.9075230 0.9137412 0.9160349 0.9177175 0.9268106 0.9394182 0.9520394 0.9895587 0.9972773 1.0179907 1.0228597 1.0839952 1.0968620 1.1089747 1.1245466 1.1479192 1.1667388 1.2624051 1.2783390 1.2986029 1.3198294 1.3697821 1.4000240 1.4318020 1.4512920 1.5589944 1.5981685 1.6338171 1.6432436 1.7155584 1.7262469 1.7484800 1.7922020 1.8461808 1.8661977 1.8893453 1.9301556 1.9725110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 650.132 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.672 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.44444 0.33333 474 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183223 -3.3175797 -3.3149064 -3.3141669 -3.3045676 -3.3044025 -1.6780417 -1.6754522 -0.7754089 -0.7660235 -0.5056413 -0.4967148 -0.4895095 -0.4829356 -0.3847189 -0.3671565 -0.1466243 -0.1259019 0.2489146 0.2528590 0.3461022 0.3491710 0.3672559 0.3701360 0.3798747 0.3861954 0.3934443 0.4071693 0.4268210 0.4525258 0.4642286 0.4753517 0.5080779 0.5153094 0.5300970 0.5411635 0.6417031 0.6469151 0.6795546 0.6871704 0.8608341 0.8678472 0.8785300 0.8805009 0.8910023 0.8931050 0.8967604 0.8997270 0.9058621 0.9078931 0.9132567 0.9156343 0.9170933 0.9267880 0.9423670 0.9565587 0.9908326 1.0023330 1.0174628 1.0220928 1.0816335 1.0929008 1.1107770 1.1281969 1.1350142 1.1497440 1.2557800 1.2773923 1.2996252 1.3130747 1.3707196 1.4048448 1.4407119 1.4654655 1.5729886 1.6074619 1.6490618 1.6559301 1.7191193 1.7283090 1.7409553 1.7793984 1.8462091 1.8614803 1.8726885 1.9164975 1.9575041 1.9966623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 654.572 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.18519 0.44444 0.41667 475 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183226 -3.3175792 -3.3149056 -3.3141662 -3.3045673 -3.3044028 -1.6780414 -1.6754525 -0.7754135 -0.7660277 -0.5057326 -0.4966764 -0.4894133 -0.4828565 -0.3848087 -0.3672599 -0.1464194 -0.1258485 0.2473632 0.2512044 0.3497514 0.3530131 0.3646087 0.3684623 0.3817402 0.3874942 0.3938276 0.4034857 0.4260170 0.4550525 0.4627122 0.4755634 0.5080463 0.5154534 0.5305668 0.5414032 0.6410348 0.6463449 0.6790622 0.6866412 0.8621712 0.8684971 0.8779739 0.8802941 0.8911484 0.8922699 0.8982517 0.9007794 0.9067137 0.9083174 0.9127680 0.9155863 0.9167770 0.9267381 0.9455685 0.9596020 0.9934944 1.0034278 1.0163790 1.0225859 1.0823609 1.0906821 1.1101614 1.1250468 1.1297351 1.1387290 1.2516101 1.2769637 1.3011279 1.3078678 1.3709132 1.4068030 1.4447000 1.4784234 1.5805837 1.6170367 1.6569034 1.6744733 1.7234967 1.7307086 1.7373593 1.7649860 1.8355156 1.8503904 1.8706221 1.9114414 1.9488709 1.9780047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1579.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 661.962 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.18519 0.44444 0.50000 476 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183228 -3.3175790 -3.3149058 -3.3141662 -3.3045675 -3.3044022 -1.6780414 -1.6754526 -0.7754154 -0.7660299 -0.5057654 -0.4966632 -0.4893777 -0.4828277 -0.3848418 -0.3672977 -0.1463440 -0.1258292 0.2468297 0.2505940 0.3525280 0.3532181 0.3643639 0.3667404 0.3833363 0.3861889 0.3965405 0.4005375 0.4257426 0.4562494 0.4618695 0.4756407 0.5080340 0.5155055 0.5307486 0.5414867 0.6407908 0.6461308 0.6789056 0.6864131 0.8626616 0.8687495 0.8776270 0.8800298 0.8913023 0.8917406 0.8990184 0.9010930 0.9072364 0.9084342 0.9123392 0.9154602 0.9166465 0.9268052 0.9472020 0.9604241 0.9965535 1.0007867 1.0170862 1.0224094 1.0835144 1.0904204 1.1087099 1.1208380 1.1286707 1.1368892 1.2502040 1.2768026 1.3027571 1.3049535 1.3709109 1.4073968 1.4457766 1.4834690 1.5828235 1.6205129 1.6616442 1.6815663 1.7248535 1.7317201 1.7403535 1.7558471 1.8294995 1.8426154 1.8727988 1.9109444 1.9469265 1.9690450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1734.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1022.309 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.952 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.18519 0.48148 0.00000 477 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181002 -3.3178523 -3.3146383 -3.3143909 -3.3045133 -3.3044579 -1.6770539 -1.6761855 -0.7732413 -0.7701273 -0.5020768 -0.4991727 -0.4882579 -0.4858924 -0.3781505 -0.3722470 -0.1394725 -0.1322875 0.2562935 0.2565903 0.3356623 0.3366715 0.3698235 0.3700571 0.3811998 0.3843898 0.4045766 0.4096865 0.4368731 0.4414298 0.4681239 0.4704976 0.5095766 0.5120137 0.5305972 0.5345491 0.6462632 0.6476662 0.6836707 0.6850594 0.8595316 0.8620171 0.8796487 0.8801436 0.8899489 0.8909059 0.8963045 0.8966402 0.9060899 0.9066621 0.9146852 0.9155915 0.9221142 0.9246548 0.9385036 0.9412064 0.9852452 0.9859725 1.0180389 1.0216613 1.1021719 1.1046536 1.1072039 1.1111638 1.1803017 1.1895645 1.2791339 1.2862900 1.3265641 1.3297741 1.3619404 1.3690986 1.4200168 1.4203389 1.5502690 1.5765197 1.6174049 1.6291961 1.7000524 1.7112290 1.7670321 1.7854935 1.8473646 1.8570256 1.9427596 1.9486090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 1.2 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 941.272 Mflops Seclr4(Backtransform (CPU)) : 0.110 202.156 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.48148 0.08333 478 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180996 -3.3178513 -3.3146379 -3.3143907 -3.3045122 -3.3044570 -1.6770538 -1.6761855 -0.7732424 -0.7701282 -0.5021018 -0.4991810 -0.4882158 -0.4858534 -0.3781863 -0.3722844 -0.1394115 -0.1322447 0.2553381 0.2559982 0.3368413 0.3376532 0.3701767 0.3708265 0.3806031 0.3839324 0.4041826 0.4092790 0.4367151 0.4418399 0.4680399 0.4705631 0.5095752 0.5120348 0.5307620 0.5347108 0.6459562 0.6473847 0.6833154 0.6849807 0.8599181 0.8624711 0.8797668 0.8802070 0.8904766 0.8913685 0.8963386 0.8965534 0.9061121 0.9065754 0.9146920 0.9155412 0.9217869 0.9246563 0.9390279 0.9420395 0.9863578 0.9867887 1.0179561 1.0214910 1.1002472 1.1049955 1.1067548 1.1123028 1.1764212 1.1854065 1.2788686 1.2868262 1.3157139 1.3273388 1.3686974 1.3750278 1.4208652 1.4263218 1.5532055 1.5788938 1.6201954 1.6310460 1.6999427 1.7107304 1.7661164 1.7839900 1.8476928 1.8570236 1.9359989 1.9449777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 693.600 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.351 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.18519 0.48148 0.16667 479 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180997 -3.3178513 -3.3146385 -3.3143909 -3.3045125 -3.3044572 -1.6770538 -1.6761856 -0.7732477 -0.7701334 -0.5021696 -0.4992046 -0.4881027 -0.4857497 -0.3782859 -0.3723879 -0.1392452 -0.1321286 0.2531039 0.2541664 0.3400500 0.3403528 0.3712582 0.3725866 0.3791194 0.3827728 0.4030044 0.4080477 0.4363788 0.4428520 0.4678015 0.4707226 0.5095667 0.5120868 0.5312184 0.5351488 0.6451043 0.6466127 0.6824770 0.6846322 0.8608185 0.8634642 0.8795720 0.8800205 0.8915841 0.8926292 0.8959302 0.8965819 0.9059928 0.9065111 0.9144654 0.9152764 0.9213649 0.9243095 0.9406124 0.9443638 0.9885061 0.9895796 1.0179426 1.0209182 1.0958257 1.1011501 1.1094804 1.1151630 1.1659157 1.1740438 1.2781290 1.2877680 1.3023864 1.3178974 1.3773213 1.3849592 1.4295298 1.4379202 1.5620955 1.5860629 1.6280137 1.6362500 1.6999571 1.7096358 1.7625631 1.7786890 1.8490328 1.8574774 1.9203911 1.9328539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1679.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 691.562 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.18519 0.48148 0.25000 480 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180995 -3.3178512 -3.3146384 -3.3143899 -3.3045130 -3.3044578 -1.6770537 -1.6761858 -0.7732541 -0.7701396 -0.5022592 -0.4992373 -0.4879480 -0.4856092 -0.3784215 -0.3725289 -0.1390174 -0.1319705 0.2503954 0.2516624 0.3441074 0.3446281 0.3722269 0.3732584 0.3787018 0.3819167 0.4010916 0.4059979 0.4360493 0.4440910 0.4674957 0.4709417 0.5095542 0.5121587 0.5318654 0.5357440 0.6439441 0.6455443 0.6814970 0.6840005 0.8622067 0.8647673 0.8793128 0.8798723 0.8923899 0.8937595 0.8959666 0.8973977 0.9061748 0.9067775 0.9141383 0.9150602 0.9208204 0.9240703 0.9434610 0.9481369 0.9907919 0.9935190 1.0182547 1.0199857 1.0907960 1.0960087 1.1130892 1.1189254 1.1516459 1.1585994 1.2767143 1.2878244 1.2934889 1.3088339 1.3816609 1.3912661 1.4437244 1.4516132 1.5764914 1.5979912 1.6395172 1.6438572 1.7013193 1.7093771 1.7548647 1.7689979 1.8516256 1.8584233 1.9012067 1.9153635 1.9860147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1839.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1059.366 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.18519 0.48148 0.33333 481 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3180994 -3.3178509 -3.3146379 -3.3143904 -3.3045124 -3.3044568 -1.6770535 -1.6761859 -0.7732601 -0.7701463 -0.5023462 -0.4992704 -0.4877934 -0.4854696 -0.3785570 -0.3726702 -0.1387886 -0.1318124 0.2479389 0.2492367 0.3484173 0.3495691 0.3706142 0.3714887 0.3810094 0.3834163 0.3986466 0.4031861 0.4358008 0.4452331 0.4672037 0.4711674 0.5095492 0.5122277 0.5325424 0.5363425 0.6427791 0.6444463 0.6806267 0.6832614 0.8637794 0.8660645 0.8788085 0.8795784 0.8924238 0.8932404 0.8977777 0.8989999 0.9065976 0.9072789 0.9137052 0.9146429 0.9205057 0.9239802 0.9475156 0.9526810 0.9927900 0.9969259 1.0181460 1.0191842 1.0875574 1.0919204 1.1157698 1.1219942 1.1373922 1.1431655 1.2744077 1.2849387 1.2914489 1.3018524 1.3836286 1.3942494 1.4557126 1.4646290 1.5936167 1.6141446 1.6500310 1.6529836 1.7049693 1.7118016 1.7438772 1.7565938 1.8506321 1.8554631 1.8857829 1.9009356 1.9706633 1.9853291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1742.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 961.543 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.18519 0.48148 0.41667 482 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3181001 -3.3178503 -3.3146377 -3.3143900 -3.3045125 -3.3044571 -1.6770534 -1.6761860 -0.7732653 -0.7701508 -0.5024080 -0.4992952 -0.4876808 -0.4853685 -0.3786559 -0.3727733 -0.1386206 -0.1316969 0.2462660 0.2475128 0.3525599 0.3538607 0.3675201 0.3688076 0.3840218 0.3863388 0.3964319 0.3998627 0.4356507 0.4460253 0.4669962 0.4713378 0.5095478 0.5122747 0.5330622 0.5367759 0.6419200 0.6436310 0.6800370 0.6826624 0.8650107 0.8670969 0.8781578 0.8790741 0.8922418 0.8925809 0.8992994 0.9002619 0.9072246 0.9078426 0.9131975 0.9141814 0.9203229 0.9238156 0.9514125 0.9566482 0.9945691 0.9982774 1.0170936 1.0188150 1.0877384 1.0908593 1.1143590 1.1196509 1.1297955 1.1335406 1.2720956 1.2825651 1.2920921 1.2969684 1.3844667 1.3956371 1.4622993 1.4740476 1.6080240 1.6316393 1.6544274 1.6608839 1.7082785 1.7162933 1.7359674 1.7466814 1.8391961 1.8440380 1.8837295 1.8975657 1.9596948 1.9711188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1709.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1448.043 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.48148 0.50000 483 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3181004 -3.3178509 -3.3146381 -3.3143900 -3.3045125 -3.3044573 -1.6770534 -1.6761861 -0.7732679 -0.7701533 -0.5024302 -0.4993043 -0.4876397 -0.4853320 -0.3786922 -0.3728113 -0.1385591 -0.1316549 0.2456777 0.2468917 0.3549382 0.3555049 0.3663435 0.3667349 0.3861686 0.3871769 0.3963560 0.3972551 0.4356020 0.4463055 0.4669203 0.4714002 0.5095451 0.5122926 0.5332550 0.5369359 0.6416101 0.6433289 0.6798354 0.6824367 0.8654984 0.8674595 0.8779592 0.8787228 0.8922624 0.8923193 0.8999563 0.9007815 0.9075463 0.9080128 0.9129160 0.9139788 0.9201251 0.9238598 0.9531645 0.9581403 0.9960358 0.9976208 1.0169258 1.0182501 1.0890841 1.0914672 1.1113536 1.1156190 1.1288219 1.1319547 1.2711235 1.2818299 1.2935136 1.2941905 1.3846993 1.3960604 1.4643380 1.4774007 1.6138840 1.6407067 1.6566256 1.6614972 1.7083530 1.7172204 1.7359944 1.7436628 1.8319956 1.8363864 1.8856658 1.8983508 1.9558188 1.9646883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 683.450 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.074 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.22222 0.22222 0.00000 484 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3190283 -3.3164166 -3.3160255 -3.3134235 -3.3048245 -3.3041552 -1.6840482 -1.6736527 -0.7756849 -0.7312576 -0.5198081 -0.4942387 -0.4839494 -0.4729212 -0.4196936 -0.3498246 -0.1894673 -0.1115420 0.2789307 0.2959323 0.3075068 0.3428130 0.3462824 0.3514789 0.3642459 0.3770275 0.3792202 0.4133490 0.4201470 0.4309425 0.4693147 0.5087333 0.5220282 0.5225641 0.5362717 0.5724425 0.6300838 0.6729255 0.6990669 0.7107755 0.8588589 0.8590344 0.8811183 0.8837808 0.8892018 0.8899033 0.8976086 0.8991654 0.9029017 0.9091625 0.9122590 0.9149755 0.9238597 0.9245003 0.9268177 0.9577135 0.9851804 1.0268611 1.0391628 1.0473757 1.0568662 1.0744352 1.0805012 1.0838050 1.1836298 1.1869665 1.2235909 1.2668340 1.2800430 1.3044675 1.3186540 1.3526190 1.3809668 1.4495569 1.5067209 1.5086233 1.6070961 1.6908393 1.7045919 1.7198896 1.7841201 1.7976248 1.8757875 1.8814860 1.9588961 1.9705336 1.9882019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1772.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1003.049 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.074 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.22222 0.22222 0.08333 485 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190284 -3.3164166 -3.3160252 -3.3134229 -3.3048255 -3.3041558 -1.6840479 -1.6736533 -0.7756850 -0.7312562 -0.5198999 -0.4941110 -0.4839557 -0.4729521 -0.4196879 -0.3498163 -0.1894473 -0.1115806 0.2786578 0.2963602 0.3081086 0.3412638 0.3460082 0.3514820 0.3625389 0.3782041 0.3808345 0.4128657 0.4205054 0.4309914 0.4692149 0.5087388 0.5223150 0.5225382 0.5362562 0.5723847 0.6300769 0.6728759 0.6994349 0.7114672 0.8577718 0.8594792 0.8816906 0.8836960 0.8890354 0.8900659 0.8977109 0.8986013 0.9031838 0.9090884 0.9127882 0.9148433 0.9210837 0.9263618 0.9268907 0.9572944 0.9878173 1.0277444 1.0363534 1.0421389 1.0604283 1.0768606 1.0789110 1.0872762 1.1732635 1.1975951 1.2144167 1.2500521 1.3000714 1.3032281 1.3245524 1.3519415 1.3801705 1.4412099 1.5069627 1.5195030 1.6099426 1.6889743 1.7060199 1.7255178 1.7797005 1.7992706 1.8768266 1.8835649 1.9528633 1.9565370 1.9951024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 905.349 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.22222 0.16667 486 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190285 -3.3164169 -3.3160253 -3.3134225 -3.3048241 -3.3041563 -1.6840465 -1.6736547 -0.7756825 -0.7312554 -0.5201476 -0.4937627 -0.4839733 -0.4730376 -0.4196717 -0.3497942 -0.1893928 -0.1116863 0.2779857 0.2975828 0.3097301 0.3374552 0.3450675 0.3514211 0.3590988 0.3810549 0.3841727 0.4115459 0.4214952 0.4310979 0.4689363 0.5087635 0.5224649 0.5231163 0.5362214 0.5722183 0.6300615 0.6727363 0.7004950 0.7133694 0.8545298 0.8609958 0.8824374 0.8839434 0.8874001 0.8904322 0.8979509 0.8981948 0.9033509 0.9086809 0.9146908 0.9155131 0.9175364 0.9266648 0.9275340 0.9570439 0.9935442 1.0299146 1.0314127 1.0325858 1.0671202 1.0718178 1.0876722 1.0917293 1.1619824 1.1924172 1.2097382 1.2346090 1.2995738 1.3157659 1.3446907 1.3501671 1.3787594 1.4281790 1.5072785 1.5373663 1.6210932 1.6875856 1.7108634 1.7368278 1.7705710 1.8012605 1.8776590 1.8893764 1.9358163 1.9360781 1.9965773 1.9981864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1676.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 725.661 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.757 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.22222 0.25000 487 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190276 -3.3164151 -3.3160253 -3.3134234 -3.3048242 -3.3041569 -1.6840448 -1.6736566 -0.7756796 -0.7312525 -0.5204773 -0.4932911 -0.4839976 -0.4731590 -0.4196488 -0.3497640 -0.1893180 -0.1118311 0.2772159 0.2994139 0.3119540 0.3327640 0.3432116 0.3513197 0.3559722 0.3843853 0.3875792 0.4096776 0.4229257 0.4311413 0.4685499 0.5087908 0.5223686 0.5242498 0.5361648 0.5719220 0.6300447 0.6725498 0.7020717 0.7160025 0.8504260 0.8633384 0.8814209 0.8849820 0.8855802 0.8915431 0.8978754 0.8987369 0.9028409 0.9079358 0.9143487 0.9167470 0.9168805 0.9262332 0.9280190 0.9579429 0.9976504 1.0242643 1.0285441 1.0334742 1.0665912 1.0742803 1.0958231 1.0967425 1.1517349 1.1675023 1.2216407 1.2217169 1.2938131 1.3239609 1.3479341 1.3623437 1.3823267 1.4229821 1.5071653 1.5461952 1.6449688 1.6912238 1.7203053 1.7466777 1.7605094 1.8023274 1.8727972 1.8973065 1.9124572 1.9197639 1.9876914 1.9943162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1669.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 658.449 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.22222 0.22222 0.33333 488 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190277 -3.3164162 -3.3160263 -3.3134235 -3.3048245 -3.3041573 -1.6840430 -1.6736586 -0.7756765 -0.7312508 -0.5207980 -0.4928243 -0.4840217 -0.4732859 -0.4196271 -0.3497339 -0.1892430 -0.1119771 0.2765897 0.3014907 0.3144172 0.3281370 0.3406005 0.3512739 0.3540031 0.3873490 0.3903355 0.4076582 0.4245319 0.4310120 0.4681541 0.5088179 0.5222665 0.5254288 0.5361105 0.5715489 0.6300238 0.6723565 0.7038009 0.7186767 0.8465633 0.8662738 0.8796396 0.8815659 0.8866084 0.8926315 0.8982586 0.9000936 0.9022099 0.9064229 0.9122066 0.9185555 0.9190726 0.9255203 0.9274487 0.9591599 0.9966970 1.0188326 1.0305475 1.0380503 1.0611642 1.0815606 1.0992172 1.1045281 1.1432351 1.1442583 1.2108507 1.2330124 1.2866061 1.3290194 1.3459147 1.3633923 1.3889008 1.4352569 1.5064172 1.5433034 1.6787037 1.7005242 1.7351748 1.7496653 1.7514585 1.8035712 1.8559287 1.8856744 1.9012034 1.9189162 1.9729715 1.9890909 1.9966443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1742.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1483.232 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.22222 0.41667 489 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190277 -3.3164155 -3.3160269 -3.3134230 -3.3048238 -3.3041566 -1.6840416 -1.6736601 -0.7756737 -0.7312480 -0.5210275 -0.4924844 -0.4840388 -0.4733816 -0.4196103 -0.3497113 -0.1891875 -0.1120840 0.2762102 0.3032297 0.3169188 0.3241650 0.3382268 0.3512967 0.3530614 0.3894383 0.3921098 0.4060121 0.4259240 0.4307165 0.4678617 0.5088412 0.5221942 0.5263260 0.5360781 0.5712249 0.6300118 0.6722258 0.7051820 0.7206588 0.8438098 0.8694989 0.8781120 0.8782295 0.8871794 0.8937456 0.8988770 0.9015186 0.9015527 0.9048388 0.9110833 0.9210208 0.9210777 0.9246781 0.9259652 0.9600060 0.9940294 1.0154446 1.0349408 1.0435073 1.0556777 1.0896000 1.1017531 1.1098962 1.1248420 1.1374380 1.2035755 1.2425483 1.2793929 1.3316753 1.3445509 1.3612205 1.3896791 1.4557985 1.5055869 1.5342411 1.7121126 1.7140641 1.7429800 1.7434103 1.7574674 1.8055340 1.8295247 1.8584180 1.9039516 1.9283075 1.9583649 1.9843991 1.9903987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 926.068 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.22222 0.22222 0.50000 490 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3190269 -3.3164157 -3.3160278 -3.3134232 -3.3048244 -3.3041570 -1.6840411 -1.6736606 -0.7756728 -0.7312465 -0.5211103 -0.4923605 -0.4840445 -0.4734176 -0.4196032 -0.3497035 -0.1891672 -0.1121237 0.2760887 0.3039284 0.3186563 0.3219047 0.3372593 0.3513193 0.3527915 0.3902109 0.3927167 0.4053548 0.4265261 0.4305189 0.4677555 0.5088434 0.5221666 0.5266557 0.5360630 0.5710927 0.6300057 0.6721709 0.7057070 0.7213850 0.8428909 0.8717360 0.8757546 0.8774822 0.8872448 0.8939218 0.8993060 0.9011704 0.9023330 0.9036173 0.9107943 0.9220569 0.9234816 0.9241284 0.9242167 0.9602728 0.9930716 1.0141591 1.0370073 1.0481660 1.0510134 1.0953469 1.1026771 1.1130404 1.1136693 1.1353360 1.2009942 1.2468865 1.2757687 1.3324529 1.3440673 1.3602259 1.3896282 1.4660969 1.5052078 1.5284182 1.7267705 1.7314878 1.7328745 1.7349207 1.7830960 1.7914058 1.8195892 1.8430436 1.9070425 1.9325797 1.9523315 1.9839813 1.9875025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 893.742 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.045 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.22222 0.25926 0.00000 491 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190491 -3.3163587 -3.3160942 -3.3134138 -3.3047884 -3.3041891 -1.6829738 -1.6736404 -0.7768968 -0.7385110 -0.5200177 -0.4958062 -0.4859593 -0.4738495 -0.4112758 -0.3490860 -0.1831563 -0.1116527 0.2739168 0.2870290 0.3114574 0.3417884 0.3514157 0.3564269 0.3667985 0.3774683 0.3830841 0.4159084 0.4194518 0.4343948 0.4706142 0.5048247 0.5171297 0.5197658 0.5352217 0.5680769 0.6307969 0.6627854 0.6903309 0.7030595 0.8582469 0.8652413 0.8791647 0.8831395 0.8887738 0.8905682 0.8980428 0.9004850 0.9036097 0.9092962 0.9126726 0.9140368 0.9222948 0.9243516 0.9297691 0.9539814 0.9838781 1.0274381 1.0398521 1.0528192 1.0629420 1.0713172 1.0894566 1.0938093 1.1871667 1.1947117 1.2351931 1.2730037 1.2836265 1.3009887 1.3181977 1.3583470 1.3767916 1.4482862 1.5132109 1.5133607 1.6184112 1.6994486 1.6999025 1.7277909 1.7918221 1.8012216 1.8865400 1.8976737 1.9572747 1.9722772 1.9754889 1.9823759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1533.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 852.835 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.22222 0.25926 0.08333 492 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190488 -3.3163583 -3.3160942 -3.3134136 -3.3047881 -3.3041894 -1.6829733 -1.6736409 -0.7768966 -0.7385103 -0.5201046 -0.4956854 -0.4859667 -0.4738699 -0.4112696 -0.3490943 -0.1831171 -0.1116947 0.2734004 0.2874480 0.3122733 0.3403828 0.3510152 0.3566123 0.3651720 0.3789462 0.3842399 0.4151794 0.4199963 0.4344522 0.4705013 0.5048520 0.5173947 0.5197333 0.5352094 0.5679946 0.6307930 0.6628397 0.6904488 0.7037823 0.8573346 0.8651929 0.8799376 0.8831422 0.8888259 0.8904822 0.8982116 0.8998971 0.9037288 0.9088482 0.9136034 0.9142557 0.9207451 0.9250669 0.9298285 0.9540431 0.9867121 1.0276357 1.0374042 1.0479944 1.0662614 1.0744249 1.0859895 1.0982521 1.1785395 1.2022882 1.2270993 1.2520786 1.2988167 1.3098242 1.3230835 1.3577328 1.3759338 1.4415537 1.5114242 1.5252846 1.6204796 1.6921098 1.7108425 1.7285377 1.7905702 1.7999782 1.8887279 1.8980050 1.9511096 1.9599403 1.9734945 1.9903804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 820.140 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.25926 0.16667 493 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190489 -3.3163589 -3.3160943 -3.3134129 -3.3047880 -3.3041897 -1.6829721 -1.6736421 -0.7768963 -0.7385095 -0.5203388 -0.4953581 -0.4859866 -0.4739266 -0.4112538 -0.3491177 -0.1830095 -0.1118104 0.2721417 0.2885659 0.3143836 0.3370734 0.3497059 0.3568447 0.3621760 0.3818827 0.3870194 0.4134526 0.4212269 0.4345821 0.4701941 0.5049215 0.5181194 0.5196460 0.5351687 0.5677444 0.6307782 0.6629838 0.6909201 0.7056271 0.8545903 0.8658315 0.8806041 0.8836377 0.8885171 0.8901644 0.8986691 0.8990576 0.9035597 0.9081305 0.9146740 0.9154389 0.9182493 0.9254700 0.9300263 0.9546650 0.9933793 1.0269116 1.0325515 1.0413744 1.0708487 1.0765440 1.0867083 1.1043016 1.1670299 1.1989991 1.2167568 1.2372044 1.3002116 1.3169689 1.3501826 1.3561168 1.3738166 1.4309679 1.5103522 1.5447002 1.6284724 1.6898366 1.7228320 1.7317118 1.7870084 1.7973166 1.8935971 1.8969092 1.9355357 1.9430689 1.9725139 1.9893929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 810.603 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.25926 0.25000 494 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190483 -3.3163593 -3.3160940 -3.3134129 -3.3047881 -3.3041908 -1.6829705 -1.6736439 -0.7768964 -0.7385066 -0.5206499 -0.4949167 -0.4860136 -0.4740069 -0.4112311 -0.3491495 -0.1828619 -0.1119693 0.2706936 0.2900873 0.3169721 0.3334332 0.3473362 0.3569027 0.3597739 0.3847882 0.3902780 0.4112720 0.4227524 0.4346876 0.4697717 0.5050004 0.5191581 0.5195283 0.5351078 0.5673420 0.6307599 0.6631752 0.6918666 0.7078851 0.8511334 0.8675085 0.8794846 0.8851920 0.8872199 0.8906436 0.8985884 0.8992874 0.9030685 0.9072354 0.9140171 0.9166848 0.9184763 0.9254290 0.9298516 0.9561613 0.9990949 1.0242404 1.0291369 1.0392577 1.0702578 1.0779984 1.0939819 1.1100731 1.1557626 1.1747767 1.2161616 1.2340841 1.2970690 1.3217383 1.3536782 1.3683181 1.3794089 1.4288911 1.5086160 1.5566029 1.6475217 1.6936304 1.7324967 1.7389095 1.7815302 1.7955877 1.8838232 1.9027360 1.9216759 1.9236702 1.9702502 1.9793370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 738.990 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.829 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.25926 0.33333 495 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190483 -3.3163598 -3.3160928 -3.3134128 -3.3047884 -3.3041901 -1.6829688 -1.6736456 -0.7768953 -0.7385041 -0.5209524 -0.4944803 -0.4860404 -0.4740903 -0.4112084 -0.3491810 -0.1827131 -0.1121294 0.2694743 0.2916479 0.3190938 0.3306733 0.3444139 0.3569096 0.3584138 0.3870119 0.3931756 0.4091314 0.4242736 0.4347043 0.4693451 0.5050794 0.5194076 0.5202542 0.5350509 0.5668631 0.6307484 0.6633691 0.6931431 0.7098563 0.8481739 0.8698020 0.8778732 0.8841592 0.8871366 0.8918152 0.8989200 0.9006073 0.9023928 0.9061156 0.9125492 0.9184455 0.9205230 0.9249843 0.9292514 0.9578366 0.9983628 1.0256303 1.0272921 1.0414945 1.0658482 1.0820499 1.1018589 1.1151888 1.1449034 1.1523990 1.2079742 1.2414680 1.2916435 1.3258879 1.3511724 1.3660458 1.3896907 1.4451906 1.5062638 1.5550103 1.6779245 1.7024809 1.7376014 1.7506149 1.7739611 1.7974877 1.8639213 1.8893043 1.9073504 1.9255560 1.9613151 1.9720900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 657.659 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.021 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.22222 0.25926 0.41667 496 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190487 -3.3163596 -3.3160935 -3.3134132 -3.3047878 -3.3041902 -1.6829676 -1.6736469 -0.7768945 -0.7385026 -0.5211688 -0.4941645 -0.4860606 -0.4741534 -0.4111925 -0.3492040 -0.1826037 -0.1122475 0.2686976 0.2928305 0.3201367 0.3293628 0.3420072 0.3569702 0.3577663 0.3883436 0.3951346 0.4075617 0.4254304 0.4346407 0.4690202 0.5051288 0.5193202 0.5210940 0.5350093 0.5664586 0.6307366 0.6635037 0.6942825 0.7111031 0.8463598 0.8723179 0.8765303 0.8811998 0.8878486 0.8926320 0.8993350 0.9011726 0.9022553 0.9046002 0.9115188 0.9203496 0.9228415 0.9240861 0.9279135 0.9587981 0.9949398 1.0229941 1.0333854 1.0449426 1.0615958 1.0856142 1.1089630 1.1189034 1.1319748 1.1392931 1.2013737 1.2489224 1.2861104 1.3284590 1.3491498 1.3638393 1.3911208 1.4694197 1.5035179 1.5451067 1.7098637 1.7138723 1.7372722 1.7619428 1.7694695 1.8032992 1.8390771 1.8596296 1.9061103 1.9317139 1.9507923 1.9722727 1.9963230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1798.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1040.400 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.907 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.22222 0.25926 0.50000 497 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190484 -3.3163597 -3.3160938 -3.3134142 -3.3047881 -3.3041909 -1.6829672 -1.6736474 -0.7768947 -0.7385019 -0.5212466 -0.4940497 -0.4860680 -0.4741773 -0.4111863 -0.3492129 -0.1825637 -0.1122908 0.2684353 0.2932730 0.3203594 0.3290824 0.3410780 0.3570220 0.3575628 0.3887790 0.3958158 0.4069857 0.4258669 0.4345961 0.4689004 0.5051431 0.5192819 0.5214091 0.5349900 0.5662970 0.6307294 0.6635460 0.6947444 0.7115120 0.8457584 0.8736807 0.8762939 0.8793067 0.8876882 0.8929244 0.8998047 0.9005469 0.9026581 0.9036680 0.9112878 0.9213553 0.9233349 0.9244425 0.9264133 0.9589938 0.9935768 1.0218572 1.0361325 1.0468073 1.0594962 1.0873779 1.1141163 1.1182218 1.1255543 1.1350932 1.1989809 1.2521847 1.2834908 1.3293210 1.3483409 1.3630182 1.3911659 1.4830399 1.5009088 1.5382820 1.7211601 1.7250243 1.7366154 1.7545748 1.7873655 1.7977681 1.8329541 1.8383115 1.9088027 1.9281865 1.9516235 1.9735176 1.9909758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1579.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 751.417 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.29630 0.00000 498 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190311 -3.3166900 -3.3157736 -3.3134416 -3.3047477 -3.3042271 -1.6818389 -1.6736993 -0.7779578 -0.7457343 -0.5191457 -0.4969135 -0.4878398 -0.4752079 -0.4034500 -0.3495657 -0.1759938 -0.1122843 0.2687786 0.2776927 0.3160043 0.3408163 0.3569063 0.3620186 0.3688900 0.3776784 0.3882880 0.4178638 0.4195155 0.4376718 0.4713346 0.4987381 0.5144975 0.5168282 0.5343783 0.5626898 0.6319377 0.6538940 0.6827783 0.6961216 0.8579111 0.8706065 0.8767781 0.8828474 0.8875102 0.8915263 0.8982740 0.9019644 0.9023230 0.9105979 0.9130352 0.9134381 0.9214063 0.9245652 0.9332945 0.9488300 0.9840081 1.0204323 1.0430862 1.0593125 1.0603730 1.0728141 1.1000849 1.1039686 1.1864917 1.2035365 1.2541712 1.2800122 1.2888933 1.2905142 1.3257520 1.3547553 1.3839524 1.4487854 1.5192179 1.5212720 1.6272031 1.6693726 1.7115231 1.7472985 1.7902085 1.8262596 1.8916192 1.9004722 1.9480673 1.9483179 1.9727848 1.9755210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 722.403 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.045 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.22222 0.29630 0.08333 499 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190311 -3.3166899 -3.3157738 -3.3134414 -3.3047481 -3.3042274 -1.6818385 -1.6736998 -0.7779585 -0.7457333 -0.5192254 -0.4968026 -0.4878482 -0.4752183 -0.4034466 -0.3495841 -0.1759404 -0.1123237 0.2679517 0.2781316 0.3170193 0.3396107 0.3563439 0.3623917 0.3677331 0.3792358 0.3888229 0.4167937 0.4202915 0.4377966 0.4712352 0.4987953 0.5147024 0.5167935 0.5343582 0.5626122 0.6319221 0.6540115 0.6825607 0.6968409 0.8570488 0.8699898 0.8780385 0.8827738 0.8876060 0.8914368 0.8985444 0.9006980 0.9030473 0.9099511 0.9130128 0.9142532 0.9205865 0.9246623 0.9329992 0.9495973 0.9864654 1.0201036 1.0408758 1.0533538 1.0667274 1.0740855 1.0961011 1.1086373 1.1815748 1.2058330 1.2454932 1.2579183 1.2909876 1.3180178 1.3278247 1.3541468 1.3833785 1.4444273 1.5162296 1.5325162 1.6287448 1.6713416 1.7136838 1.7471465 1.7901152 1.8235324 1.8922322 1.9011949 1.9460589 1.9492960 1.9543193 1.9878617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 685.472 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.22222 0.29630 0.16667 500 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190315 -3.3166905 -3.3157742 -3.3134411 -3.3047478 -3.3042273 -1.6818375 -1.6737008 -0.7779597 -0.7457330 -0.5194400 -0.4965027 -0.4878710 -0.4752471 -0.4034382 -0.3496353 -0.1757933 -0.1124323 0.2660408 0.2790836 0.3195909 0.3369862 0.3546407 0.3628576 0.3658495 0.3824233 0.3902644 0.4148167 0.4214575 0.4381288 0.4709637 0.4989563 0.5152744 0.5166989 0.5343154 0.5623739 0.6318851 0.6543321 0.6822506 0.6985042 0.8548409 0.8696976 0.8794116 0.8833599 0.8878503 0.8911744 0.8990865 0.8993475 0.9031903 0.9089368 0.9131862 0.9157550 0.9195003 0.9248605 0.9326100 0.9517741 0.9927135 1.0189836 1.0356665 1.0484690 1.0722254 1.0767917 1.0929733 1.1146725 1.1721760 1.2024225 1.2226668 1.2511035 1.2950456 1.3224163 1.3498080 1.3588549 1.3819143 1.4380082 1.5131655 1.5523144 1.6345657 1.6771256 1.7196382 1.7477819 1.7902789 1.8161490 1.8910060 1.9032771 1.9297334 1.9454030 1.9536402 1.9830476 1.9990760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 673.032 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.620 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.22222 0.29630 0.25000 501 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190313 -3.3166905 -3.3157740 -3.3134410 -3.3047482 -3.3042278 -1.6818361 -1.6737023 -0.7779615 -0.7457316 -0.5197250 -0.4960990 -0.4879028 -0.4752885 -0.4034259 -0.3497050 -0.1755915 -0.1125818 0.2639226 0.2800762 0.3224152 0.3348438 0.3519104 0.3628383 0.3646960 0.3853352 0.3924425 0.4125724 0.4225524 0.4385635 0.4705954 0.4991594 0.5160795 0.5165901 0.5342570 0.5619798 0.6318485 0.6547648 0.6823204 0.7002311 0.8523418 0.8704374 0.8789244 0.8849693 0.8877138 0.8906540 0.8985853 0.8997894 0.9029805 0.9078372 0.9130098 0.9164964 0.9200290 0.9246860 0.9320720 0.9543951 0.9985982 1.0185231 1.0299363 1.0466606 1.0741171 1.0785866 1.0947118 1.1204404 1.1620563 1.1815102 1.2119835 1.2522530 1.2960607 1.3227477 1.3479502 1.3794317 1.3853005 1.4399865 1.5095309 1.5671067 1.6492251 1.6861177 1.7272871 1.7516746 1.7915979 1.8058177 1.8798624 1.9006393 1.9211516 1.9364807 1.9571742 1.9658406 1.9859524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 673.032 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.582 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.22222 0.29630 0.33333 502 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190314 -3.3166905 -3.3157732 -3.3134413 -3.3047484 -3.3042280 -1.6818346 -1.6737039 -0.7779628 -0.7457299 -0.5200016 -0.4957011 -0.4879346 -0.4753320 -0.4034137 -0.3497750 -0.1753882 -0.1127330 0.2621576 0.2808675 0.3239059 0.3346698 0.3489104 0.3626532 0.3641406 0.3868685 0.3950943 0.4105588 0.4233881 0.4389929 0.4702304 0.4993564 0.5163887 0.5170482 0.5341991 0.5614972 0.6318238 0.6551887 0.6828610 0.7014084 0.8506658 0.8718148 0.8776545 0.8853039 0.8875559 0.8910264 0.8986919 0.9004311 0.9027879 0.9065224 0.9122608 0.9176953 0.9218095 0.9245313 0.9311244 0.9568376 0.9985914 1.0231295 1.0256694 1.0475927 1.0727299 1.0788112 1.1005428 1.1260347 1.1517280 1.1590556 1.2044844 1.2577378 1.2932606 1.3243494 1.3444578 1.3779601 1.3971230 1.4580371 1.5061214 1.5676972 1.6757257 1.6967368 1.7347429 1.7606382 1.7916395 1.7973017 1.8595166 1.8836195 1.9220036 1.9295014 1.9469116 1.9600652 1.9760470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1772.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1003.049 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.22222 0.29630 0.41667 503 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190309 -3.3166905 -3.3157723 -3.3134416 -3.3047482 -3.3042274 -1.6818336 -1.6737050 -0.7779634 -0.7457283 -0.5201992 -0.4954135 -0.4879575 -0.4753649 -0.4034040 -0.3498260 -0.1752385 -0.1128449 0.2610262 0.2813504 0.3240735 0.3357771 0.3466724 0.3626126 0.3638191 0.3872565 0.3972650 0.4092272 0.4238601 0.4393194 0.4699655 0.4994932 0.5163101 0.5177296 0.5341580 0.5610865 0.6318142 0.6554972 0.6835416 0.7019342 0.8500539 0.8728056 0.8771118 0.8834086 0.8881594 0.8917223 0.8993056 0.9008461 0.9033345 0.9053399 0.9116903 0.9190762 0.9229839 0.9254014 0.9298531 0.9581085 0.9957829 1.0228539 1.0301739 1.0499218 1.0705466 1.0780158 1.1075977 1.1315978 1.1378007 1.1460816 1.1990413 1.2637900 1.2888498 1.3261744 1.3414981 1.3767437 1.3998626 1.4820503 1.5041528 1.5576557 1.7057538 1.7059303 1.7411750 1.7740797 1.7792028 1.8024116 1.8359466 1.8612320 1.9153772 1.9303419 1.9368602 1.9580462 1.9763720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 920.610 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.976 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.29630 0.50000 504 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190310 -3.3166902 -3.3157725 -3.3134417 -3.3047475 -3.3042274 -1.6818332 -1.6737053 -0.7779635 -0.7457277 -0.5202706 -0.4953089 -0.4879662 -0.4753772 -0.4034009 -0.3498442 -0.1751834 -0.1128860 0.2606392 0.2815078 0.3240149 0.3363392 0.3458752 0.3626372 0.3636944 0.3872652 0.3980835 0.4087814 0.4240016 0.4394405 0.4698671 0.4995425 0.5162782 0.5179933 0.5341473 0.5609238 0.6318107 0.6556104 0.6838543 0.7020483 0.8499335 0.8730405 0.8774276 0.8822405 0.8884166 0.8920773 0.8997720 0.9004675 0.9040653 0.9045901 0.9114668 0.9198401 0.9229545 0.9269925 0.9285990 0.9583805 0.9946268 1.0220418 1.0330780 1.0512749 1.0695189 1.0773906 1.1125855 1.1284760 1.1373051 1.1395404 1.1970660 1.2667788 1.2864047 1.3269540 1.3402815 1.3763155 1.4002935 1.4935514 1.5048061 1.5497557 1.7097143 1.7204691 1.7464740 1.7695211 1.7861241 1.8019183 1.8249049 1.8486591 1.9160440 1.9210944 1.9402225 1.9557948 1.9793862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1629.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 698.553 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.22222 0.33333 0.00000 505 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189757 -3.3170137 -3.3154609 -3.3135061 -3.3047038 -3.3042683 -1.6806806 -1.6738513 -0.7787226 -0.7526322 -0.5173972 -0.4974594 -0.4896721 -0.4769800 -0.3962118 -0.3512238 -0.1681856 -0.1136467 0.2636923 0.2689764 0.3202995 0.3396730 0.3625392 0.3677748 0.3709287 0.3788248 0.3933014 0.4197178 0.4198805 0.4408448 0.4712762 0.4918229 0.5131852 0.5140777 0.5333735 0.5564251 0.6330544 0.6467039 0.6769469 0.6899586 0.8579327 0.8740245 0.8752608 0.8823218 0.8867874 0.8923511 0.8983484 0.9004137 0.9032164 0.9106811 0.9133099 0.9140478 0.9210543 0.9248760 0.9365525 0.9432289 0.9853680 1.0116619 1.0466088 1.0482795 1.0686752 1.0805356 1.1083905 1.1106837 1.1836669 1.2118838 1.2760331 1.2787762 1.2894471 1.2955584 1.3340180 1.3514221 1.3950009 1.4508074 1.5260352 1.5319502 1.6333493 1.6395995 1.7218535 1.7607382 1.7942324 1.8441405 1.8627650 1.8879681 1.9374537 1.9601879 1.9626965 1.9720318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 635.619 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.22222 0.33333 0.08333 506 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189753 -3.3170137 -3.3154597 -3.3135069 -3.3047046 -3.3042686 -1.6806803 -1.6738517 -0.7787224 -0.7526321 -0.5174679 -0.4973606 -0.4896817 -0.4769808 -0.3962130 -0.3512477 -0.1681227 -0.1136771 0.2625206 0.2694467 0.3214967 0.3387961 0.3618044 0.3678417 0.3711430 0.3798188 0.3933705 0.4181934 0.4209794 0.4411014 0.4712016 0.4918794 0.5133352 0.5140706 0.5333528 0.5563884 0.6329931 0.6468221 0.6764456 0.6905838 0.8572445 0.8722167 0.8777997 0.8824248 0.8866316 0.8922914 0.8985038 0.8999106 0.9033598 0.9105184 0.9124575 0.9150539 0.9207282 0.9247197 0.9355292 0.9450760 0.9874143 1.0112622 1.0435491 1.0494564 1.0688447 1.0816292 1.1042588 1.1152383 1.1809003 1.2107806 1.2580871 1.2718461 1.2851986 1.3245203 1.3344255 1.3521040 1.3947737 1.4486245 1.5243677 1.5398175 1.6339873 1.6445354 1.7228794 1.7596619 1.7941481 1.8406521 1.8636854 1.8891592 1.9328007 1.9498133 1.9611548 1.9819157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1598.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 645.246 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.620 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.22222 0.33333 0.16667 507 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189756 -3.3170152 -3.3154597 -3.3135070 -3.3047044 -3.3042682 -1.6806794 -1.6738526 -0.7787244 -0.7526321 -0.5176591 -0.4970946 -0.4897070 -0.4769828 -0.3962172 -0.3513133 -0.1679495 -0.1137609 0.2600484 0.2700841 0.3245001 0.3371021 0.3597494 0.3675549 0.3717489 0.3825548 0.3935622 0.4162255 0.4217436 0.4417970 0.4710021 0.4920181 0.5136381 0.5141648 0.5333250 0.5562606 0.6328324 0.6471423 0.6754451 0.6918836 0.8556143 0.8712754 0.8800306 0.8830289 0.8867942 0.8921821 0.8982990 0.8995508 0.9034935 0.9100026 0.9120896 0.9158690 0.9203751 0.9248067 0.9342975 0.9489181 0.9926212 1.0105590 1.0386065 1.0487624 1.0700857 1.0837944 1.1005577 1.1205880 1.1741825 1.2038033 1.2304520 1.2692381 1.2914038 1.3287008 1.3428218 1.3683458 1.3942281 1.4461501 1.5201931 1.5581048 1.6383985 1.6560260 1.7261254 1.7578908 1.7941413 1.8319935 1.8650232 1.8917543 1.9130837 1.9452453 1.9632872 1.9799056 1.9983030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1734.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 993.512 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.529 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.22222 0.33333 0.25000 508 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189760 -3.3170153 -3.3154597 -3.3135066 -3.3047043 -3.3042693 -1.6806783 -1.6738539 -0.7787278 -0.7526322 -0.5179126 -0.4967378 -0.4897413 -0.4769875 -0.3962230 -0.3514026 -0.1677119 -0.1138768 0.2574250 0.2703555 0.3274984 0.3367035 0.3568061 0.3672753 0.3719716 0.3857097 0.3941903 0.4141587 0.4220280 0.4427589 0.4707371 0.4922043 0.5136892 0.5146981 0.5332998 0.5560083 0.6326384 0.6475669 0.6746674 0.6929784 0.8542614 0.8713416 0.8796789 0.8851734 0.8870859 0.8915050 0.8976936 0.9000141 0.9037101 0.9090430 0.9120803 0.9160670 0.9208881 0.9252484 0.9332956 0.9530809 0.9974826 1.0118861 1.0318746 1.0487874 1.0712237 1.0849817 1.0996493 1.1256631 1.1660630 1.1849814 1.2146839 1.2711166 1.2949408 1.3261121 1.3405099 1.3923825 1.3949753 1.4508844 1.5156939 1.5747806 1.6502833 1.6706111 1.7312063 1.7586336 1.7946741 1.8206863 1.8637208 1.8829554 1.9008324 1.9407832 1.9616910 1.9696825 1.9772466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1711.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 912.867 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.445 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.33333 0.33333 509 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189757 -3.3170157 -3.3154587 -3.3135069 -3.3047057 -3.3042695 -1.6806771 -1.6738552 -0.7787303 -0.7526319 -0.5181586 -0.4963873 -0.4897748 -0.4769935 -0.3962283 -0.3514921 -0.1674724 -0.1139952 0.2552555 0.2702972 0.3286206 0.3389189 0.3538906 0.3671980 0.3717549 0.3870361 0.3961706 0.4124231 0.4217973 0.4437397 0.4704832 0.4923925 0.5136103 0.5154160 0.5332694 0.5556641 0.6324749 0.6479776 0.6743861 0.6934554 0.8538918 0.8717802 0.8788783 0.8862012 0.8873797 0.8906633 0.8979883 0.9006093 0.9040896 0.9078386 0.9118633 0.9167149 0.9217389 0.9261365 0.9325667 0.9565231 0.9976878 1.0183245 1.0250751 1.0510742 1.0702264 1.0840460 1.1026145 1.1306900 1.1581835 1.1622469 1.2063132 1.2756658 1.2949962 1.3247253 1.3365257 1.3925731 1.4074810 1.4672447 1.5138170 1.5783247 1.6734851 1.6850367 1.7378190 1.7645949 1.7951205 1.8091275 1.8514854 1.8654179 1.9018148 1.9309280 1.9448276 1.9548620 1.9784778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1694.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 840.134 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.747 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.22222 0.33333 0.41667 510 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189754 -3.3170153 -3.3154576 -3.3135067 -3.3047042 -3.3042682 -1.6806761 -1.6738560 -0.7787317 -0.7526302 -0.5183337 -0.4961342 -0.4897987 -0.4769979 -0.3962315 -0.3515570 -0.1672956 -0.1140826 0.2538596 0.2701149 0.3288075 0.3414222 0.3520694 0.3672176 0.3714317 0.3866054 0.3986735 0.4113322 0.4212819 0.4444785 0.4703036 0.4925319 0.5135404 0.5160020 0.5332629 0.5553522 0.6323734 0.6482842 0.6744686 0.6934503 0.8543597 0.8720634 0.8785988 0.8855253 0.8879622 0.8911024 0.8990574 0.9011832 0.9048363 0.9068501 0.9116623 0.9177611 0.9222850 0.9280507 0.9317580 0.9583166 0.9963901 1.0203620 1.0256326 1.0552599 1.0664517 1.0825545 1.1083674 1.1354223 1.1434729 1.1517111 1.2012695 1.2810556 1.2921655 1.3249472 1.3329820 1.3920819 1.4117624 1.4834610 1.5197672 1.5690798 1.6957032 1.7019795 1.7457868 1.7748201 1.7871550 1.8046237 1.8298526 1.8553221 1.8980685 1.9245246 1.9330355 1.9402180 1.9868276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1632.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 924.245 Mflops Seclr4(Backtransform (CPU)) : 0.110 203.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.33333 0.50000 511 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189746 -3.3170149 -3.3154570 -3.3135058 -3.3047038 -3.3042672 -1.6806758 -1.6738563 -0.7787322 -0.7526295 -0.5183972 -0.4960425 -0.4898071 -0.4769998 -0.3962331 -0.3515800 -0.1672306 -0.1141149 0.2533835 0.2700234 0.3288668 0.3422646 0.3516266 0.3672342 0.3712827 0.3862069 0.3997614 0.4109703 0.4210005 0.4447538 0.4702435 0.4925834 0.5135161 0.5162296 0.5332631 0.5552244 0.6323450 0.6484005 0.6745581 0.6933769 0.8546661 0.8721673 0.8787744 0.8848574 0.8881692 0.8914246 0.8997236 0.9012174 0.9058415 0.9059648 0.9116882 0.9183090 0.9224377 0.9300012 0.9304019 0.9587069 0.9959153 1.0187985 1.0286374 1.0604388 1.0611777 1.0819312 1.1127159 1.1339238 1.1386729 1.1484884 1.1995248 1.2848751 1.2891080 1.3254798 1.3313590 1.3918917 1.4127441 1.4881446 1.5287301 1.5598802 1.6998119 1.7164668 1.7539881 1.7743929 1.7822060 1.8035511 1.8210250 1.8496153 1.8943930 1.9250976 1.9293394 1.9333255 1.9907588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 866.258 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.757 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.22222 0.37037 0.00000 512 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188812 -3.3173280 -3.3151552 -3.3136080 -3.3046580 -3.3043123 -1.6795350 -1.6741154 -0.7790325 -0.7589637 -0.5149862 -0.4976608 -0.4912877 -0.4791269 -0.3894986 -0.3539299 -0.1599956 -0.1159378 0.2589206 0.2614975 0.3239838 0.3382507 0.3681556 0.3723623 0.3730872 0.3820070 0.3969161 0.4194063 0.4230512 0.4438236 0.4703169 0.4850166 0.5119300 0.5126224 0.5319755 0.5496204 0.6338695 0.6413394 0.6730785 0.6846434 0.8583728 0.8711857 0.8787484 0.8819916 0.8865811 0.8928828 0.8980075 0.8991700 0.9044801 0.9095549 0.9145928 0.9150259 0.9209476 0.9253067 0.9384095 0.9389867 0.9873179 1.0035280 1.0379002 1.0481441 1.0773560 1.0887239 1.1136529 1.1138033 1.1813095 1.2167215 1.2710970 1.2901202 1.3002321 1.3054531 1.3409765 1.3546817 1.4076194 1.4520889 1.5319022 1.5475352 1.6160056 1.6361077 1.7285470 1.7651627 1.8023893 1.8160600 1.8407393 1.8782286 1.9352318 1.9499782 1.9750564 1.9804025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 832.330 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.991 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.22222 0.37037 0.08333 513 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188828 -3.3173287 -3.3151557 -3.3136078 -3.3046581 -3.3043134 -1.6795347 -1.6741157 -0.7790335 -0.7589645 -0.5150475 -0.4975826 -0.4912920 -0.4791186 -0.3895062 -0.3539560 -0.1599279 -0.1159536 0.2574311 0.2619747 0.3253148 0.3378191 0.3673054 0.3713750 0.3755076 0.3820406 0.3966567 0.4188816 0.4230393 0.4442411 0.4702555 0.4850142 0.5118435 0.5128536 0.5319792 0.5496451 0.6337015 0.6413891 0.6724299 0.6850906 0.8578655 0.8707758 0.8800460 0.8819779 0.8864503 0.8929985 0.8979495 0.8988912 0.9043581 0.9095256 0.9137397 0.9157761 0.9207006 0.9253104 0.9358957 0.9423206 0.9889935 1.0032170 1.0378961 1.0473082 1.0761457 1.0897737 1.1094460 1.1183038 1.1788314 1.2136005 1.2683788 1.2729748 1.2943815 1.3305922 1.3400483 1.3578434 1.4077412 1.4512344 1.5355424 1.5486075 1.6206863 1.6387153 1.7292413 1.7634597 1.8026451 1.8148556 1.8413644 1.8775331 1.9239291 1.9501865 1.9733635 1.9836681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1583.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 862.771 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.080 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.22222 0.37037 0.16667 514 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188828 -3.3173288 -3.3151556 -3.3136085 -3.3046580 -3.3043130 -1.6795340 -1.6741164 -0.7790362 -0.7589649 -0.5152120 -0.4973719 -0.4913030 -0.4790950 -0.3895258 -0.3540267 -0.1597411 -0.1159971 0.2546327 0.2621100 0.3286828 0.3372448 0.3650171 0.3709802 0.3789386 0.3826892 0.3959116 0.4176535 0.4227235 0.4453975 0.4700930 0.4850229 0.5117083 0.5134022 0.5319828 0.5496988 0.6332540 0.6415169 0.6710320 0.6859061 0.8569791 0.8706877 0.8814009 0.8831385 0.8863287 0.8931481 0.8971573 0.8995331 0.9043784 0.9096189 0.9127452 0.9159144 0.9206403 0.9255455 0.9344266 0.9469466 0.9932433 1.0029827 1.0378213 1.0442649 1.0744963 1.0914842 1.1062375 1.1228133 1.1723869 1.2031938 1.2441047 1.2737097 1.2975096 1.3353817 1.3411017 1.3780317 1.4080893 1.4511243 1.5352808 1.5613532 1.6322393 1.6466966 1.7314884 1.7599264 1.8028706 1.8121164 1.8420363 1.8753509 1.9028074 1.9461624 1.9663380 1.9870368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.2 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1579.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 1001.158 Mflops Seclr4(Backtransform (CPU)) : 0.120 194.423 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.6, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.37037 0.25000 515 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188830 -3.3173290 -3.3151560 -3.3136089 -3.3046582 -3.3043137 -1.6795332 -1.6741174 -0.7790405 -0.7589663 -0.5154305 -0.4970927 -0.4913143 -0.4790648 -0.3895530 -0.3541235 -0.1594848 -0.1160586 0.2517164 0.2615695 0.3319199 0.3385160 0.3619431 0.3709781 0.3799030 0.3858778 0.3950843 0.4162691 0.4217655 0.4469853 0.4698657 0.4850303 0.5115931 0.5141059 0.5320113 0.5497011 0.6326658 0.6416645 0.6696860 0.6863721 0.8567168 0.8708145 0.8807896 0.8855237 0.8864427 0.8926136 0.8966248 0.9002172 0.9046247 0.9096590 0.9121866 0.9156524 0.9207278 0.9264254 0.9335916 0.9520001 0.9960742 1.0062218 1.0337161 1.0427613 1.0739020 1.0916619 1.1051725 1.1272071 1.1640243 1.1850103 1.2277081 1.2764420 1.3009955 1.3314956 1.3386134 1.4015900 1.4085901 1.4570909 1.5324858 1.5786406 1.6481281 1.6598559 1.7348580 1.7581650 1.8018395 1.8089099 1.8412243 1.8667805 1.8849754 1.9369057 1.9538408 1.9853948 1.9959889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 970.095 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.582 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.37037 0.33333 516 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188821 -3.3173289 -3.3151545 -3.3136084 -3.3046587 -3.3043133 -1.6795322 -1.6741184 -0.7790435 -0.7589663 -0.5156420 -0.4968219 -0.4913209 -0.4790351 -0.3895789 -0.3542198 -0.1592263 -0.1161223 0.2492891 0.2607059 0.3332772 0.3424024 0.3590614 0.3709746 0.3795632 0.3878743 0.3961208 0.4151476 0.4201223 0.4485889 0.4696398 0.4850477 0.5115112 0.5148333 0.5320607 0.5496238 0.6321149 0.6418026 0.6687875 0.6862979 0.8574102 0.8712380 0.8800990 0.8862668 0.8877560 0.8913642 0.8974030 0.9009539 0.9051726 0.9093718 0.9120735 0.9158757 0.9212042 0.9278974 0.9334713 0.9565079 0.9960524 1.0137198 1.0255801 1.0447103 1.0732401 1.0903891 1.1069151 1.1315288 1.1556391 1.1646839 1.2182574 1.2791262 1.3039144 1.3277180 1.3349541 1.4090532 1.4140072 1.4715442 1.5337308 1.5863176 1.6704537 1.6755190 1.7388757 1.7616834 1.7994442 1.8039110 1.8388494 1.8470492 1.8767460 1.9245312 1.9413014 1.9660177 1.9923590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 918.546 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.747 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.37037 0.41667 517 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188820 -3.3173295 -3.3151533 -3.3136081 -3.3046580 -3.3043123 -1.6795315 -1.6741191 -0.7790457 -0.7589664 -0.5157932 -0.4966297 -0.4913234 -0.4790136 -0.3895982 -0.3542904 -0.1590358 -0.1161700 0.2477135 0.2599552 0.3340565 0.3456419 0.3575629 0.3706988 0.3792783 0.3869852 0.3991963 0.4145311 0.4181933 0.4497694 0.4694648 0.4850605 0.5114595 0.5153896 0.5321129 0.5495077 0.6317331 0.6418983 0.6683625 0.6859534 0.8587040 0.8714464 0.8795321 0.8864375 0.8882499 0.8909352 0.8988154 0.9014631 0.9060975 0.9085570 0.9118660 0.9166969 0.9213954 0.9294246 0.9339286 0.9590696 0.9964510 1.0178346 1.0214688 1.0465932 1.0714302 1.0894275 1.1110649 1.1350809 1.1445335 1.1524211 1.2129788 1.2809078 1.3059371 1.3250140 1.3321821 1.4093582 1.4181968 1.4846086 1.5430029 1.5804073 1.6867029 1.6990117 1.7435294 1.7694044 1.7905632 1.7970234 1.8276266 1.8425568 1.8651540 1.9166953 1.9327411 1.9486521 1.9887833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3815.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1635.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 776.121 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.972 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.37037 0.50000 518 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188815 -3.3173290 -3.3151536 -3.3136077 -3.3046586 -3.3043120 -1.6795311 -1.6741194 -0.7790470 -0.7589666 -0.5158478 -0.4965609 -0.4913238 -0.4790062 -0.3896050 -0.3543160 -0.1589658 -0.1161877 0.2471713 0.2596605 0.3344126 0.3465774 0.3574493 0.3704446 0.3792262 0.3862775 0.4007534 0.4144111 0.4171645 0.4502038 0.4693984 0.4850629 0.5114390 0.5156030 0.5321341 0.5494455 0.6315986 0.6419248 0.6682496 0.6857641 0.8592990 0.8714044 0.8794630 0.8861614 0.8880827 0.8909175 0.8993596 0.9014669 0.9067629 0.9079620 0.9118246 0.9170227 0.9213022 0.9300213 0.9342390 0.9596784 0.9969590 1.0150998 1.0242441 1.0472291 1.0702595 1.0891736 1.1146369 1.1346408 1.1386016 1.1496330 1.2112059 1.2814883 1.3066882 1.3239767 1.3311545 1.4094228 1.4191552 1.4888736 1.5535588 1.5711079 1.6917359 1.7135460 1.7490499 1.7706909 1.7802019 1.7948591 1.8232468 1.8461777 1.8551513 1.9152434 1.9294588 1.9416932 1.9868321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 832.330 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.175 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.40741 0.00000 519 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187531 -3.3176284 -3.3148651 -3.3137449 -3.3046104 -3.3043605 -1.6784362 -1.6745062 -0.7787389 -0.7645463 -0.5121230 -0.4983036 -0.4919944 -0.4815724 -0.3832305 -0.3575078 -0.1517249 -0.1193103 0.2547889 0.2556827 0.3269498 0.3366021 0.3734941 0.3749376 0.3753378 0.3869641 0.3987654 0.4180847 0.4280629 0.4461972 0.4685987 0.4787303 0.5107684 0.5125557 0.5303301 0.5428063 0.6342571 0.6377113 0.6711360 0.6802132 0.8591364 0.8682208 0.8804317 0.8815634 0.8875120 0.8930864 0.8972385 0.8981543 0.9052232 0.9083107 0.9151635 0.9167589 0.9208959 0.9257903 0.9345458 0.9400498 0.9882918 0.9966238 1.0311050 1.0470509 1.0857102 1.0966594 1.1136406 1.1162154 1.1812206 1.2153468 1.2676938 1.2906556 1.3152410 1.3183207 1.3455479 1.3640618 1.4212197 1.4506912 1.5353235 1.5680772 1.6051332 1.6334272 1.7335881 1.7585098 1.7664168 1.8179190 1.8181922 1.8690498 1.9340223 1.9404566 1.9884941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 777.148 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.400 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.40741 0.08333 520 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187525 -3.3176275 -3.3148651 -3.3137445 -3.3046100 -3.3043593 -1.6784359 -1.6745064 -0.7787396 -0.7645464 -0.5121737 -0.4982622 -0.4919775 -0.4815548 -0.3832430 -0.3575334 -0.1516563 -0.1193073 0.2531361 0.2560651 0.3283462 0.3366764 0.3726494 0.3741845 0.3775597 0.3868118 0.3983748 0.4178341 0.4277400 0.4467685 0.4685117 0.4786835 0.5107128 0.5127888 0.5303556 0.5429066 0.6339595 0.6376376 0.6704876 0.6804373 0.8589192 0.8685492 0.8815033 0.8816703 0.8874370 0.8933894 0.8971542 0.8983980 0.9051896 0.9084144 0.9149707 0.9169162 0.9207416 0.9261279 0.9340428 0.9418475 0.9898431 0.9965375 1.0314524 1.0461203 1.0840465 1.0977522 1.1111921 1.1189645 1.1782925 1.2112119 1.2678500 1.2848848 1.2979520 1.3409364 1.3438870 1.3680757 1.4216221 1.4510359 1.5410740 1.5663613 1.6108237 1.6361788 1.7341095 1.7561161 1.7679721 1.8130906 1.8225852 1.8681479 1.9205027 1.9444628 1.9836467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 777.442 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.287 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.40741 0.16667 521 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187530 -3.3176275 -3.3148647 -3.3137449 -3.3046095 -3.3043601 -1.6784355 -1.6745068 -0.7787427 -0.7645478 -0.5123099 -0.4981531 -0.4919301 -0.4815073 -0.3832781 -0.3576042 -0.1514691 -0.1193008 0.2503012 0.2555424 0.3319322 0.3372778 0.3703825 0.3740144 0.3815490 0.3864227 0.3972231 0.4171820 0.4267164 0.4483479 0.4682365 0.4785457 0.5106146 0.5133691 0.5304178 0.5431557 0.6331294 0.6374173 0.6690282 0.6807272 0.8588180 0.8691959 0.8816076 0.8831407 0.8877749 0.8938987 0.8962505 0.8993074 0.9051537 0.9086920 0.9143230 0.9167546 0.9203662 0.9267663 0.9335146 0.9456586 0.9934830 0.9968949 1.0325177 1.0426451 1.0811121 1.0990187 1.1087515 1.1228723 1.1704306 1.1992663 1.2604307 1.2752791 1.2975495 1.3376615 1.3517880 1.3854769 1.4230898 1.4533510 1.5536576 1.5664294 1.6247165 1.6439263 1.7353832 1.7518866 1.7701973 1.8078021 1.8258739 1.8655428 1.8999242 1.9401149 1.9700041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 670.590 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.715 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.22222 0.40741 0.25000 522 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187527 -3.3176272 -3.3148653 -3.3137446 -3.3046097 -3.3043604 -1.6784348 -1.6745075 -0.7787474 -0.7645497 -0.5124910 -0.4980143 -0.4918591 -0.4814440 -0.3833260 -0.3577013 -0.1512113 -0.1192934 0.2472828 0.2542156 0.3355193 0.3399020 0.3672140 0.3741697 0.3845454 0.3878361 0.3954623 0.4162951 0.4249894 0.4505749 0.4677714 0.4783688 0.5105415 0.5141184 0.5305381 0.5434553 0.6319944 0.6370899 0.6675042 0.6806303 0.8594788 0.8698877 0.8813352 0.8843670 0.8884972 0.8938500 0.8959607 0.9002325 0.9054768 0.9091485 0.9139660 0.9160635 0.9203927 0.9275622 0.9340369 0.9507810 0.9943685 1.0019592 1.0335720 1.0363157 1.0795894 1.0974695 1.1091541 1.1270701 1.1600805 1.1818046 1.2469472 1.2763990 1.2996511 1.3314562 1.3523153 1.4031338 1.4260419 1.4616225 1.5580794 1.5802254 1.6435820 1.6555601 1.7368067 1.7493882 1.7715204 1.8015742 1.8278549 1.8601774 1.8798465 1.9285530 1.9522143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 640.609 Mflops Seclr4(Backtransform (CPU)) : 0.080 285.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.22222 0.40741 0.33333 523 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187520 -3.3176268 -3.3148643 -3.3137445 -3.3046098 -3.3043593 -1.6784341 -1.6745083 -0.7787517 -0.7645513 -0.5126666 -0.4978859 -0.4917817 -0.4813814 -0.3833733 -0.3577980 -0.1509516 -0.1192880 0.2447147 0.2526716 0.3376324 0.3447082 0.3641417 0.3738511 0.3844908 0.3914068 0.3947189 0.4151936 0.4228481 0.4529209 0.4671446 0.4782149 0.5105073 0.5148611 0.5306965 0.5436985 0.6308611 0.6367310 0.6663419 0.6801510 0.8609496 0.8705090 0.8807466 0.8848336 0.8895289 0.8925432 0.8976116 0.9012043 0.9061015 0.9095229 0.9138540 0.9156482 0.9202995 0.9283131 0.9356915 0.9560273 0.9945514 1.0091785 1.0262518 1.0357718 1.0797133 1.0948817 1.1114946 1.1311328 1.1498954 1.1632331 1.2377033 1.2779137 1.3017136 1.3259138 1.3512985 1.4110803 1.4287702 1.4767250 1.5617796 1.5930039 1.6658794 1.6705943 1.7372679 1.7515413 1.7718757 1.7923866 1.8289249 1.8488192 1.8646535 1.9152172 1.9373167 1.9829540 1.9996236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 647.988 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.338 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.22222 0.40741 0.41667 524 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3187513 -3.3176268 -3.3148632 -3.3137449 -3.3046092 -3.3043590 -1.6784335 -1.6745088 -0.7787548 -0.7645525 -0.5127918 -0.4977986 -0.4917208 -0.4813358 -0.3834076 -0.3578693 -0.1507603 -0.1192850 0.2430250 0.2514766 0.3393268 0.3484586 0.3624527 0.3725923 0.3851663 0.3896854 0.3986592 0.4137760 0.4210185 0.4547784 0.4665178 0.4781113 0.5104901 0.5154104 0.5308413 0.5438367 0.6300289 0.6364399 0.6656647 0.6796129 0.8625337 0.8708939 0.8800969 0.8848424 0.8901311 0.8914590 0.8989490 0.9016831 0.9070622 0.9096073 0.9135647 0.9158780 0.9203454 0.9286775 0.9379284 0.9595909 0.9961277 1.0138112 1.0194194 1.0354219 1.0799120 1.0941721 1.1146111 1.1339205 1.1412408 1.1491970 1.2324089 1.2787441 1.3032097 1.3220028 1.3503959 1.4138663 1.4298651 1.4900009 1.5702597 1.5939394 1.6804027 1.6952137 1.7359823 1.7578396 1.7721701 1.7777706 1.8281919 1.8397469 1.8505295 1.9071797 1.9299909 1.9600030 1.9928646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1797.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1014.687 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.645 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.22222 0.40741 0.50000 525 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3187516 -3.3176268 -3.3148631 -3.3137452 -3.3046106 -3.3043589 -1.6784334 -1.6745090 -0.7787552 -0.7645530 -0.5128373 -0.4977680 -0.4916981 -0.4813196 -0.3834206 -0.3578954 -0.1506902 -0.1192845 0.2424380 0.2510301 0.3401009 0.3495816 0.3623476 0.3716465 0.3863698 0.3878925 0.4007993 0.4128403 0.4203154 0.4555072 0.4662323 0.4780716 0.5104863 0.5156107 0.5308943 0.5438715 0.6297247 0.6363282 0.6654442 0.6793776 0.8632461 0.8709708 0.8797359 0.8847711 0.8902956 0.8908464 0.8995298 0.9017416 0.9074868 0.9092682 0.9133380 0.9160419 0.9200716 0.9286453 0.9390325 0.9606334 0.9978580 1.0112795 1.0205986 1.0345538 1.0798732 1.0944400 1.1172011 1.1329707 1.1374782 1.1449115 1.2306291 1.2789535 1.3037843 1.3205277 1.3500573 1.4145885 1.4300801 1.4948356 1.5789130 1.5881283 1.6860761 1.7104643 1.7352414 1.7616731 1.7655914 1.7732754 1.8278138 1.8385296 1.8412447 1.9053533 1.9294737 1.9490070 1.9902526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1689.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 939.808 Mflops Seclr4(Backtransform (CPU)) : 0.090 249.028 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.44444 0.00000 526 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185874 -3.3179070 -3.3145917 -3.3139145 -3.3045605 -3.3044089 -1.6774145 -1.6750326 -0.7777055 -0.7692530 -0.5090066 -0.5001262 -0.4911667 -0.4841959 -0.3773353 -0.3617738 -0.1436883 -0.1238394 0.2516753 0.2517924 0.3293173 0.3348616 0.3763115 0.3764035 0.3794495 0.3898287 0.4012747 0.4154418 0.4343421 0.4470994 0.4669410 0.4733212 0.5107271 0.5126638 0.5290958 0.5366802 0.6343198 0.6355764 0.6708511 0.6766250 0.8602825 0.8656178 0.8810512 0.8812526 0.8895495 0.8931025 0.8965905 0.8969936 0.9060392 0.9076786 0.9160974 0.9181783 0.9211987 0.9262196 0.9329767 0.9398105 0.9876476 0.9913458 1.0297828 1.0435318 1.0933189 1.1036827 1.1111298 1.1165220 1.1844418 1.2086388 1.2688489 1.2856183 1.3291604 1.3326624 1.3478461 1.3705768 1.4322405 1.4468484 1.5421196 1.5867143 1.6084613 1.6258695 1.7259641 1.7408557 1.7434614 1.7927351 1.8299411 1.8590034 1.9354254 1.9359518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1653.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 716.135 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.22222 0.44444 0.08333 527 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185875 -3.3179060 -3.3145923 -3.3139137 -3.3045594 -3.3044082 -1.6774143 -1.6750327 -0.7777065 -0.7692535 -0.5090464 -0.5001198 -0.4911314 -0.4841697 -0.3773531 -0.3617982 -0.1436242 -0.1238173 0.2501449 0.2518604 0.3306749 0.3354093 0.3758426 0.3781630 0.3785601 0.3894296 0.4010825 0.4152833 0.4340348 0.4476741 0.4668010 0.4732652 0.5107135 0.5128788 0.5291492 0.5368254 0.6339137 0.6353582 0.6703013 0.6766203 0.8603638 0.8662374 0.8813806 0.8817271 0.8897683 0.8934433 0.8962610 0.8975058 0.9059565 0.9077635 0.9160820 0.9180494 0.9209004 0.9263775 0.9332427 0.9408470 0.9889822 0.9916484 1.0299460 1.0427551 1.0916276 1.1049588 1.1093096 1.1182364 1.1809009 1.2042606 1.2692401 1.2866506 1.3086047 1.3419857 1.3544141 1.3747151 1.4330993 1.4494813 1.5469500 1.5864796 1.6129025 1.6289785 1.7260210 1.7393496 1.7449646 1.7915221 1.8301960 1.8583589 1.9229740 1.9389359 1.9955764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 746.008 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.958 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.44444 0.16667 528 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185872 -3.3179057 -3.3145922 -3.3139135 -3.3045593 -3.3044088 -1.6774140 -1.6750330 -0.7777097 -0.7692554 -0.5091532 -0.5001041 -0.4910366 -0.4841006 -0.3774008 -0.3618668 -0.1434494 -0.1237575 0.2475070 0.2506461 0.3342396 0.3371086 0.3754629 0.3767763 0.3813111 0.3884660 0.4004528 0.4147547 0.4331398 0.4492975 0.4663240 0.4731245 0.5107000 0.5134247 0.5293220 0.5372261 0.6327920 0.6347251 0.6690143 0.6764163 0.8609011 0.8673573 0.8815657 0.8826759 0.8901414 0.8944041 0.8953858 0.8986739 0.9059768 0.9080853 0.9158187 0.9178070 0.9204038 0.9266432 0.9341348 0.9439042 0.9921321 0.9928526 1.0302997 1.0400069 1.0882443 1.1045796 1.1087284 1.1216190 1.1714716 1.1923602 1.2692739 1.2877534 1.2925841 1.3343639 1.3648079 1.3869024 1.4373854 1.4561321 1.5603716 1.5873427 1.6244812 1.6376678 1.7263444 1.7373644 1.7464116 1.7873610 1.8311473 1.8567147 1.9047048 1.9319335 1.9778737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1742.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1201.929 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.44444 0.25000 529 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185871 -3.3179055 -3.3145914 -3.3139135 -3.3045597 -3.3044082 -1.6774135 -1.6750334 -0.7777140 -0.7692581 -0.5092953 -0.5000866 -0.4909053 -0.4840069 -0.3774661 -0.3619608 -0.1432090 -0.1236770 0.2445339 0.2486589 0.3381840 0.3406620 0.3723579 0.3767229 0.3844712 0.3886180 0.3992718 0.4137500 0.4318201 0.4516791 0.4654397 0.4729959 0.5107316 0.5141218 0.5295949 0.5377603 0.6312206 0.6338164 0.6675844 0.6758556 0.8621695 0.8685855 0.8815800 0.8833105 0.8905474 0.8941412 0.8964113 0.9000408 0.9062591 0.9085508 0.9156303 0.9172902 0.9199966 0.9267010 0.9363510 0.9485963 0.9929714 0.9982172 1.0306192 1.0345097 1.0859222 1.1001605 1.1121899 1.1257669 1.1588822 1.1760013 1.2657957 1.2813924 1.2926583 1.3260620 1.3675814 1.3973138 1.4448975 1.4669858 1.5777884 1.5922564 1.6414078 1.6501180 1.7276714 1.7363929 1.7460109 1.7792984 1.8332585 1.8540112 1.8846739 1.9178744 1.9577540 1.9996424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1786.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 953.043 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.829 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.22222 0.44444 0.33333 530 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185867 -3.3179056 -3.3145909 -3.3139134 -3.3045595 -3.3044079 -1.6774131 -1.6750338 -0.7777180 -0.7692610 -0.5094336 -0.5000738 -0.4907724 -0.4839141 -0.3775318 -0.3620548 -0.1429670 -0.1235975 0.2419216 0.2466041 0.3413066 0.3457396 0.3688775 0.3754948 0.3859762 0.3921921 0.3976358 0.4121045 0.4304169 0.4544496 0.4640882 0.4729293 0.5107928 0.5147830 0.5299272 0.5382770 0.6296059 0.6328606 0.6664084 0.6750963 0.8639656 0.8696136 0.8811724 0.8834728 0.8908999 0.8930438 0.8983257 0.9011356 0.9070568 0.9091366 0.9157798 0.9166438 0.9196579 0.9267318 0.9395875 0.9540591 0.9940929 1.0040521 1.0265624 1.0299095 1.0860727 1.0969610 1.1155131 1.1299875 1.1460535 1.1589689 1.2594601 1.2793397 1.2946967 1.3191414 1.3682575 1.4019231 1.4503245 1.4814781 1.5902685 1.6041668 1.6618708 1.6643944 1.7308149 1.7365957 1.7435426 1.7675817 1.8359314 1.8481869 1.8662135 1.9029779 1.9415017 1.9804724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1659.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 820.140 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.045 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.22222 0.44444 0.41667 531 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3185869 -3.3179054 -3.3145913 -3.3139136 -3.3045596 -3.3044082 -1.6774129 -1.6750341 -0.7777227 -0.7692631 -0.5095326 -0.5000669 -0.4906749 -0.4838470 -0.3775797 -0.3621240 -0.1427893 -0.1235400 0.2401677 0.2450989 0.3440141 0.3498100 0.3664827 0.3728999 0.3881753 0.3937050 0.3981536 0.4098534 0.4293537 0.4572529 0.4622691 0.4729132 0.5108487 0.5152529 0.5302087 0.5386364 0.6283920 0.6321222 0.6656621 0.6744486 0.8654830 0.8702261 0.8804498 0.8832698 0.8909945 0.8921366 0.8997905 0.9016509 0.9077895 0.9093582 0.9156163 0.9167079 0.9191168 0.9265051 0.9431600 0.9585252 0.9962784 1.0079972 1.0193594 1.0274059 1.0876636 1.0968599 1.1180235 1.1335006 1.1355244 1.1450518 1.2547723 1.2788485 1.2960929 1.3144593 1.3683699 1.4036774 1.4528618 1.4931269 1.5995625 1.6128953 1.6760917 1.6849558 1.7301985 1.7374817 1.7447146 1.7549008 1.8320425 1.8419006 1.8532649 1.8950427 1.9329333 1.9601937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 751.039 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.312 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.44444 0.50000 532 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3185870 -3.3179041 -3.3145907 -3.3139138 -3.3045599 -3.3044079 -1.6774128 -1.6750343 -0.7777235 -0.7692642 -0.5095687 -0.5000647 -0.4906389 -0.4838227 -0.3775970 -0.3621485 -0.1427239 -0.1235190 0.2395537 0.2445510 0.3452577 0.3512330 0.3659681 0.3712786 0.3904568 0.3917459 0.4001686 0.4083506 0.4289644 0.4594318 0.4604422 0.4729159 0.5108723 0.5154267 0.5303219 0.5387618 0.6279424 0.6318463 0.6654145 0.6741950 0.8662585 0.8703590 0.8802128 0.8831413 0.8912302 0.8916573 0.9003410 0.9019014 0.9081624 0.9095144 0.9155498 0.9169518 0.9188070 0.9265652 0.9449090 0.9601437 0.9986316 1.0071228 1.0184492 1.0250889 1.0885536 1.0978883 1.1195888 1.1302587 1.1358180 1.1388056 1.2531624 1.2787090 1.2966401 1.3127829 1.3683744 1.4041398 1.4535753 1.4973931 1.6050863 1.6136816 1.6825733 1.6966037 1.7273161 1.7390370 1.7420271 1.7523273 1.8274158 1.8366637 1.8513876 1.8935272 1.9320005 1.9497387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1026.742 Mflops Seclr4(Backtransform (CPU)) : 0.100 222.810 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.22222 0.48148 0.00000 533 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183894 -3.3181617 -3.3143401 -3.3141134 -3.3045098 -3.3044591 -1.6764950 -1.6756971 -0.7758227 -0.7730160 -0.5058286 -0.5027840 -0.4892634 -0.4868330 -0.3717777 -0.3665688 -0.1361922 -0.1295069 0.2499084 0.2499427 0.3312981 0.3331022 0.3771796 0.3771983 0.3842886 0.3882159 0.4062425 0.4113905 0.4405794 0.4452752 0.4668783 0.4691745 0.5115117 0.5123778 0.5293776 0.5319714 0.6343068 0.6345840 0.6718511 0.6738306 0.8617564 0.8635263 0.8811332 0.8812407 0.8917899 0.8928818 0.8960720 0.8961419 0.9066177 0.9073068 0.9172756 0.9180865 0.9228506 0.9248791 0.9346761 0.9376785 0.9869118 0.9881031 1.0331230 1.0383874 1.1000176 1.1053941 1.1108704 1.1146565 1.1909451 1.1996219 1.2731053 1.2791187 1.3373079 1.3414472 1.3553839 1.3674422 1.4379207 1.4421394 1.5602393 1.5824377 1.6187078 1.6242880 1.7081097 1.7182795 1.7550247 1.7715430 1.8403145 1.8495880 1.9355713 1.9361427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 989.471 Mflops Seclr4(Backtransform (CPU)) : 0.100 223.686 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.48148 0.08333 534 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183896 -3.3181619 -3.3143403 -3.3141137 -3.3045090 -3.3044583 -1.6764950 -1.6756971 -0.7758240 -0.7730179 -0.5058569 -0.5027984 -0.4892260 -0.4867999 -0.3717991 -0.3665926 -0.1361377 -0.1294668 0.2488546 0.2494315 0.3325010 0.3340338 0.3773865 0.3781578 0.3834607 0.3875389 0.4061935 0.4113049 0.4404933 0.4455668 0.4667725 0.4691282 0.5115611 0.5125202 0.5294923 0.5321276 0.6338781 0.6342274 0.6714514 0.6736149 0.8620635 0.8639870 0.8812862 0.8814767 0.8917951 0.8929896 0.8959923 0.8965883 0.9065316 0.9072501 0.9170868 0.9180384 0.9226297 0.9247851 0.9351990 0.9383986 0.9880019 0.9887574 1.0328817 1.0378520 1.0985489 1.1045439 1.1113029 1.1157175 1.1869345 1.1953465 1.2737921 1.2802191 1.3244867 1.3362187 1.3651647 1.3731109 1.4404120 1.4461464 1.5637044 1.5848202 1.6213581 1.6272364 1.7081700 1.7178555 1.7548978 1.7707389 1.8401581 1.8491670 1.9281742 1.9338232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 868.548 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.105 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.22222 0.48148 0.16667 535 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183894 -3.3181606 -3.3143402 -3.3141128 -3.3045086 -3.3044588 -1.6764949 -1.6756972 -0.7758267 -0.7730203 -0.5059322 -0.5028363 -0.4891252 -0.4867115 -0.3718566 -0.3666566 -0.1359893 -0.1293576 0.2465636 0.2476138 0.3357431 0.3366384 0.3782841 0.3792941 0.3821961 0.3860165 0.4058717 0.4109052 0.4402544 0.4463773 0.4664603 0.4690236 0.5117101 0.5128905 0.5298258 0.5325635 0.6326972 0.6332329 0.6704555 0.6729832 0.8630934 0.8652993 0.8816664 0.8821112 0.8920644 0.8934343 0.8963771 0.8977454 0.9066719 0.9075120 0.9168651 0.9178242 0.9221621 0.9245262 0.9371058 0.9408976 0.9905091 0.9909444 1.0321860 1.0360661 1.0952429 1.1014271 1.1135840 1.1185017 1.1764033 1.1840441 1.2752894 1.2825451 1.3090148 1.3248225 1.3747064 1.3822746 1.4488316 1.4558162 1.5741100 1.5920113 1.6290170 1.6356389 1.7087862 1.7170977 1.7537093 1.7675747 1.8401676 1.8484410 1.9131513 1.9228244 1.9886748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1624.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 761.545 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.757 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.48148 0.25000 536 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183883 -3.3181604 -3.3143396 -3.3141128 -3.3045089 -3.3044577 -1.6764947 -1.6756973 -0.7758314 -0.7730236 -0.5060327 -0.5028886 -0.4889880 -0.4865916 -0.3719352 -0.3667445 -0.1357855 -0.1292090 0.2437666 0.2451366 0.3398881 0.3406848 0.3766007 0.3780752 0.3843852 0.3860666 0.4049615 0.4099011 0.4399274 0.4475098 0.4659878 0.4689382 0.5119255 0.5133640 0.5303146 0.5331803 0.6310174 0.6318195 0.6692477 0.6720553 0.8646570 0.8668395 0.8819094 0.8823922 0.8920710 0.8932823 0.8979207 0.8991772 0.9071550 0.9079172 0.9167893 0.9175271 0.9215206 0.9241501 0.9404437 0.9449489 0.9929144 0.9948283 1.0305686 1.0324685 1.0921703 1.0975584 1.1170013 1.1221883 1.1623597 1.1688712 1.2764555 1.2842086 1.2974588 1.3144301 1.3790323 1.3884952 1.4602956 1.4680204 1.5904834 1.6040981 1.6403652 1.6480066 1.7108897 1.7171241 1.7494611 1.7604954 1.8411525 1.8478368 1.8943073 1.9058994 1.9689679 1.9840444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1633.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 741.616 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.045 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.48148 0.33333 537 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183890 -3.3181603 -3.3143400 -3.3141129 -3.3045087 -3.3044580 -1.6764946 -1.6756975 -0.7758355 -0.7730275 -0.5061315 -0.5029411 -0.4888518 -0.4864730 -0.3720147 -0.3668331 -0.1355813 -0.1290606 0.2412056 0.2427505 0.3439826 0.3454860 0.3728368 0.3752512 0.3873256 0.3894932 0.4033207 0.4081119 0.4396034 0.4486779 0.4654667 0.4689063 0.5121460 0.5138085 0.5308564 0.5338084 0.6292748 0.6303403 0.6681559 0.6711010 0.8663669 0.8682099 0.8815919 0.8822635 0.8917840 0.8926083 0.8995009 0.9005285 0.9077406 0.9085588 0.9165108 0.9173529 0.9209268 0.9239977 0.9447633 0.9500689 0.9954530 0.9989520 1.0266742 1.0274631 1.0915459 1.0955728 1.1202772 1.1258331 1.1478748 1.1532329 1.2763287 1.2832100 1.2920605 1.3065379 1.3808902 1.3914134 1.4691787 1.4800427 1.6093998 1.6205843 1.6526183 1.6614259 1.7155760 1.7194740 1.7410794 1.7495732 1.8420285 1.8455272 1.8761345 1.8893076 1.9522562 1.9668416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 691.602 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.22222 0.48148 0.41667 538 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3183890 -3.3181602 -3.3143395 -3.3141125 -3.3045091 -3.3044582 -1.6764946 -1.6756976 -0.7758394 -0.7730302 -0.5062022 -0.5029796 -0.4887526 -0.4863869 -0.3720722 -0.3668979 -0.1354314 -0.1289519 0.2394468 0.2410646 0.3475485 0.3495299 0.3696426 0.3718512 0.3907156 0.3931003 0.4013868 0.4056834 0.4393732 0.4495584 0.4650560 0.4689120 0.5123125 0.5141240 0.5312932 0.5342851 0.6279607 0.6292134 0.6674181 0.6703966 0.8677178 0.8692146 0.8810841 0.8820670 0.8915632 0.8920271 0.9007676 0.9014464 0.9085078 0.9090912 0.9163212 0.9174998 0.9205342 0.9238432 0.9491495 0.9548582 0.9981424 1.0022401 1.0204743 1.0228703 1.0935996 1.0968490 1.1221529 1.1278848 1.1366892 1.1406421 1.2748784 1.2810141 1.2915067 1.3015822 1.3816480 1.3926448 1.4741639 1.4883565 1.6256091 1.6365848 1.6632328 1.6716979 1.7205568 1.7220719 1.7323565 1.7408067 1.8358171 1.8387799 1.8673294 1.8815985 1.9409678 1.9518033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1797.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1433.114 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.48148 0.50000 539 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3183890 -3.3181602 -3.3143398 -3.3141122 -3.3045090 -3.3044583 -1.6764945 -1.6756976 -0.7758403 -0.7730317 -0.5062278 -0.5029935 -0.4887163 -0.4863556 -0.3720937 -0.3669215 -0.1353764 -0.1289123 0.2388238 0.2404599 0.3491505 0.3511890 0.3684250 0.3701134 0.3929701 0.3941896 0.4006939 0.4040291 0.4392895 0.4498864 0.4648974 0.4689188 0.5123729 0.5142371 0.5314616 0.5344631 0.6274704 0.6287923 0.6671627 0.6701411 0.8683073 0.8697070 0.8809227 0.8818847 0.8916223 0.8917818 0.9011804 0.9017011 0.9086692 0.9091541 0.9163725 0.9175565 0.9203157 0.9238064 0.9511962 0.9568592 1.0001305 1.0030730 1.0180422 1.0198978 1.0952363 1.0985717 1.1224623 1.1266085 1.1345352 1.1349637 1.2739354 1.2803211 1.2916984 1.2998547 1.3818552 1.3929834 1.4757446 1.4912311 1.6327046 1.6427083 1.6696513 1.6746738 1.7193522 1.7202827 1.7317295 1.7405601 1.8301248 1.8332782 1.8668456 1.8808112 1.9374819 1.9447217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1686.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 917.262 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.25926 0.25926 0.00000 540 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3191087 -3.3166983 -3.3157657 -3.3133654 -3.3047560 -3.3042186 -1.6819523 -1.6735730 -0.7782629 -0.7449628 -0.5208823 -0.4971249 -0.4882300 -0.4748847 -0.4029993 -0.3479816 -0.1769728 -0.1114938 0.2681885 0.2797790 0.3116900 0.3407711 0.3560647 0.3614901 0.3704581 0.3826675 0.3849275 0.4179309 0.4185268 0.4381920 0.4717131 0.5028412 0.5109671 0.5180713 0.5347980 0.5634118 0.6303963 0.6524044 0.6801501 0.6947091 0.8609887 0.8670073 0.8770591 0.8830700 0.8882862 0.8907557 0.8987405 0.9016754 0.9067904 0.9076497 0.9134730 0.9135056 0.9239497 0.9252793 0.9278610 0.9486673 0.9841677 1.0304345 1.0452834 1.0589779 1.0707097 1.0774503 1.0909923 1.0943582 1.1976555 1.2008091 1.2366723 1.2822415 1.2881014 1.3060611 1.3150361 1.3652583 1.3718344 1.4482983 1.5174136 1.5194264 1.6296169 1.7010635 1.7085295 1.7480113 1.7799888 1.7989207 1.8918668 1.9155728 1.9430852 1.9624749 1.9695295 1.9801434 1.9897033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1633.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 726.166 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.225 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.25926 0.25926 0.08333 541 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191082 -3.3166990 -3.3157656 -3.3133648 -3.3047554 -3.3042195 -1.6819521 -1.6735734 -0.7782637 -0.7449631 -0.5209651 -0.4970141 -0.4882383 -0.4748977 -0.4029902 -0.3479980 -0.1769258 -0.1115337 0.2674924 0.2800926 0.3127737 0.3395285 0.3555218 0.3618858 0.3689812 0.3832129 0.3867215 0.4165027 0.4197933 0.4382176 0.4715634 0.5028453 0.5112397 0.5180282 0.5347951 0.5633509 0.6303841 0.6525233 0.6799346 0.6954336 0.8594369 0.8674290 0.8781101 0.8829158 0.8885862 0.8908409 0.8988393 0.9013219 0.9065603 0.9067643 0.9134422 0.9146100 0.9218971 0.9268033 0.9280042 0.9494990 0.9868189 1.0308734 1.0414629 1.0544695 1.0742074 1.0811978 1.0869956 1.0987218 1.1873042 1.2110240 1.2304291 1.2534880 1.3080137 1.3140199 1.3211473 1.3643456 1.3715171 1.4419229 1.5166706 1.5300581 1.6312975 1.6970965 1.7167217 1.7478003 1.7798559 1.7968442 1.8944875 1.9155522 1.9424339 1.9491473 1.9701082 1.9752431 1.9956256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 636.638 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.021 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.25926 0.25926 0.16667 542 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191083 -3.3166985 -3.3157663 -3.3133648 -3.3047547 -3.3042196 -1.6819510 -1.6735746 -0.7782652 -0.7449601 -0.5211875 -0.4967121 -0.4882615 -0.4749332 -0.4029653 -0.3480414 -0.1767973 -0.1116432 0.2657586 0.2809699 0.3154260 0.3367617 0.3537753 0.3625770 0.3663930 0.3845961 0.3904300 0.4144101 0.4214814 0.4382566 0.4711428 0.5028655 0.5120101 0.5179145 0.5347609 0.5631548 0.6303431 0.6528424 0.6796176 0.6971273 0.8561053 0.8686585 0.8791788 0.8835212 0.8892775 0.8902905 0.8993590 0.9006678 0.9053138 0.9059167 0.9139530 0.9168444 0.9190850 0.9277041 0.9278372 0.9513032 0.9935005 1.0322022 1.0326415 1.0478791 1.0788721 1.0822529 1.0891363 1.1047192 1.1757343 1.2092168 1.2222319 1.2337839 1.3111513 1.3137173 1.3543571 1.3625683 1.3706268 1.4326330 1.5145236 1.5509401 1.6375767 1.6959032 1.7292119 1.7482010 1.7798746 1.7911775 1.9019487 1.9129588 1.9281293 1.9389928 1.9622031 1.9690299 1.9968176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 650.968 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.286 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.25926 0.25926 0.25000 543 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191082 -3.3166990 -3.3157663 -3.3133655 -3.3047561 -3.3042210 -1.6819497 -1.6735761 -0.7782666 -0.7449574 -0.5214837 -0.4963054 -0.4882934 -0.4749842 -0.4029320 -0.3481020 -0.1766212 -0.1117945 0.2637032 0.2822315 0.3181092 0.3343868 0.3509241 0.3630241 0.3645084 0.3861793 0.3942528 0.4120313 0.4234300 0.4382180 0.4705619 0.5028859 0.5130835 0.5177598 0.5347049 0.5628132 0.6302897 0.6532696 0.6796819 0.6988956 0.8528942 0.8703178 0.8781515 0.8855155 0.8887742 0.8901851 0.8997141 0.9000929 0.9038713 0.9053423 0.9142827 0.9174634 0.9189866 0.9272789 0.9281248 0.9537570 1.0005155 1.0245866 1.0339008 1.0425446 1.0779663 1.0818494 1.0979212 1.1110746 1.1645644 1.1824305 1.2213230 1.2326678 1.3069954 1.3197616 1.3570067 1.3693653 1.3803399 1.4353740 1.5113349 1.5658119 1.6531860 1.7001646 1.7405507 1.7512592 1.7806250 1.7842825 1.9019793 1.9087840 1.9144472 1.9243285 1.9509564 1.9654039 1.9884996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1742.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1003.049 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.25926 0.25926 0.33333 544 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191080 -3.3166989 -3.3157652 -3.3133646 -3.3047560 -3.3042198 -1.6819481 -1.6735776 -0.7782670 -0.7449540 -0.5217716 -0.4959040 -0.4883247 -0.4750367 -0.4028972 -0.3481618 -0.1764435 -0.1119469 0.2619190 0.2835776 0.3191717 0.3339853 0.3478200 0.3632235 0.3635072 0.3873295 0.3973929 0.4098261 0.4254171 0.4380535 0.4699730 0.5029204 0.5142185 0.5176128 0.5346618 0.5623845 0.6302493 0.6537030 0.6802252 0.7001225 0.8508918 0.8725514 0.8765761 0.8865810 0.8875785 0.8913755 0.9000972 0.9007311 0.9029818 0.9047301 0.9136419 0.9187191 0.9210128 0.9269295 0.9281530 0.9563136 1.0004072 1.0252496 1.0359496 1.0391069 1.0745515 1.0828000 1.1064703 1.1177734 1.1542201 1.1586050 1.2115301 1.2416647 1.3024167 1.3246622 1.3526533 1.3681079 1.3871766 1.4582008 1.5079034 1.5652843 1.6808744 1.7093449 1.7466664 1.7568019 1.7757314 1.7879105 1.8789028 1.8965615 1.8991579 1.9278886 1.9484160 1.9557598 1.9793073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5706.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1771.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 944.592 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.930 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.25926 0.25926 0.41667 545 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191079 -3.3166983 -3.3157647 -3.3133639 -3.3047551 -3.3042196 -1.6819470 -1.6735787 -0.7782668 -0.7449513 -0.5219776 -0.4956141 -0.4883474 -0.4750763 -0.4028724 -0.3482052 -0.1763127 -0.1120596 0.2607487 0.2846253 0.3188043 0.3350144 0.3454778 0.3630507 0.3633305 0.3878291 0.3994344 0.4083070 0.4269862 0.4378071 0.4695259 0.5029420 0.5150860 0.5175049 0.5346366 0.5620066 0.6302224 0.6540106 0.6809100 0.7006881 0.8500855 0.8751304 0.8751983 0.8841406 0.8887274 0.8922589 0.9004319 0.9017521 0.9021623 0.9043939 0.9129594 0.9210996 0.9227046 0.9264179 0.9273628 0.9578481 0.9960365 1.0297697 1.0375991 1.0391946 1.0722242 1.0820677 1.1142809 1.1244858 1.1402276 1.1451306 1.2050914 1.2481402 1.2985920 1.3278751 1.3489251 1.3671873 1.3873419 1.4870791 1.5053102 1.5525951 1.7120264 1.7214803 1.7447431 1.7555986 1.7806662 1.7985185 1.8451621 1.8707680 1.8993369 1.9336658 1.9482780 1.9486676 1.9738001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1651.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 730.262 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.522 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.25926 0.25926 0.50000 546 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3191084 -3.3166980 -3.3157637 -3.3133639 -3.3047552 -3.3042196 -1.6819466 -1.6735792 -0.7782668 -0.7449516 -0.5220518 -0.4955087 -0.4883563 -0.4750912 -0.4028640 -0.3482214 -0.1762648 -0.1121010 0.2603443 0.2850234 0.3184804 0.3356137 0.3446135 0.3629146 0.3633694 0.3879272 0.4001435 0.4077785 0.4276010 0.4376755 0.4693618 0.5029558 0.5154130 0.5174628 0.5346252 0.5618530 0.6302109 0.6541243 0.6812273 0.7008095 0.8499715 0.8744647 0.8766162 0.8827608 0.8892576 0.8926146 0.9007615 0.9016085 0.9021944 0.9041940 0.9127483 0.9224946 0.9233274 0.9260193 0.9265682 0.9582696 0.9941449 1.0306862 1.0381963 1.0409553 1.0713169 1.0813889 1.1195834 1.1286923 1.1310637 1.1400898 1.2028493 1.2505675 1.2970206 1.3290186 1.3474217 1.3668471 1.3870857 1.5041777 1.5043653 1.5410623 1.7293979 1.7313776 1.7382510 1.7491817 1.7963463 1.8040039 1.8206979 1.8579466 1.9034632 1.9259825 1.9484509 1.9543302 1.9705830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 907.015 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.907 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.29630 0.00000 547 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191291 -3.3170307 -3.3154455 -3.3133550 -3.3047201 -3.3042540 -1.6808780 -1.6735702 -0.7795007 -0.7514417 -0.5205843 -0.4981183 -0.4902617 -0.4763308 -0.3953831 -0.3479831 -0.1700408 -0.1118079 0.2624701 0.2713033 0.3137268 0.3397973 0.3609519 0.3671086 0.3736693 0.3848448 0.3905876 0.4185449 0.4191367 0.4416142 0.4722134 0.4980603 0.5077220 0.5162584 0.5345339 0.5579149 0.6305635 0.6429604 0.6710588 0.6871886 0.8612843 0.8706338 0.8746355 0.8827647 0.8878069 0.8913608 0.8991595 0.9027974 0.9044888 0.9100080 0.9121195 0.9141899 0.9237678 0.9248971 0.9303953 0.9433799 0.9857439 1.0258109 1.0499046 1.0664811 1.0685770 1.0797360 1.0972090 1.1035384 1.2023534 1.2074916 1.2461075 1.2861546 1.2941508 1.3038066 1.3263507 1.3596382 1.3830118 1.4498045 1.5223760 1.5269931 1.6377070 1.6818300 1.7207589 1.7650000 1.7722385 1.8161441 1.8940730 1.9130911 1.9160709 1.9453187 1.9642897 1.9779049 1.9993478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 928.149 Mflops Seclr4(Backtransform (CPU)) : 0.100 231.035 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.29630 0.08333 548 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191292 -3.3170316 -3.3154454 -3.3133553 -3.3047197 -3.3042531 -1.6808776 -1.6735706 -0.7795012 -0.7514412 -0.5206608 -0.4980181 -0.4902712 -0.4763366 -0.3953737 -0.3480025 -0.1699884 -0.1118414 0.2615717 0.2715766 0.3149763 0.3387476 0.3602278 0.3676887 0.3726569 0.3857122 0.3915218 0.4169822 0.4205572 0.4416432 0.4720495 0.4981119 0.5079389 0.5162076 0.5345280 0.5578938 0.6305380 0.6431244 0.6705451 0.6878031 0.8598238 0.8705970 0.8763876 0.8826142 0.8879209 0.8915524 0.8993099 0.9025063 0.9042347 0.9091225 0.9122448 0.9154160 0.9220819 0.9258969 0.9304123 0.9446769 0.9879678 1.0256158 1.0461367 1.0603602 1.0750840 1.0816261 1.0953296 1.1062947 1.1945614 1.2136356 1.2435187 1.2568980 1.3025547 1.3252587 1.3277855 1.3597810 1.3828604 1.4450838 1.5202476 1.5375169 1.6392040 1.6841022 1.7229497 1.7638977 1.7727319 1.8136788 1.8959687 1.9121949 1.9164200 1.9451704 1.9493284 1.9851891 1.9964017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 934.997 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.29630 0.16667 549 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191291 -3.3170314 -3.3154447 -3.3133547 -3.3047192 -3.3042531 -1.6808766 -1.6735715 -0.7795018 -0.7514388 -0.5208661 -0.4977465 -0.4902970 -0.4763526 -0.3953479 -0.3480549 -0.1698452 -0.1119332 0.2593694 0.2722680 0.3179253 0.3366391 0.3580970 0.3687448 0.3710437 0.3870849 0.3941101 0.4148607 0.4223385 0.4417100 0.4715992 0.4982441 0.5085506 0.5160760 0.5345030 0.5577970 0.6304698 0.6435704 0.6694861 0.6891277 0.8569452 0.8713239 0.8785885 0.8832860 0.8886128 0.8912552 0.8997052 0.9018605 0.9041060 0.9075506 0.9128994 0.9174641 0.9200735 0.9265182 0.9303373 0.9477739 0.9940080 1.0243781 1.0382495 1.0548889 1.0796173 1.0859451 1.0941882 1.1111651 1.1845350 1.2136380 1.2266784 1.2431391 1.3068455 1.3239624 1.3488606 1.3687580 1.3824265 1.4393805 1.5160377 1.5590168 1.6443624 1.6905233 1.7284242 1.7623563 1.7738817 1.8071348 1.8999987 1.9066994 1.9181145 1.9298951 1.9450637 1.9766181 1.9897194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 902.676 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.976 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.29630 0.25000 550 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191285 -3.3170316 -3.3154430 -3.3133545 -3.3047194 -3.3042533 -1.6808754 -1.6735728 -0.7795031 -0.7514359 -0.5211395 -0.4973817 -0.4903319 -0.4763760 -0.3953123 -0.3481271 -0.1696485 -0.1120600 0.2567823 0.2731583 0.3204124 0.3358122 0.3550237 0.3691086 0.3703916 0.3879144 0.3974322 0.4126099 0.4242702 0.4417345 0.4709775 0.4984160 0.5094376 0.5158941 0.5344654 0.5575782 0.6303902 0.6441666 0.6686165 0.6902801 0.8548010 0.8726908 0.8781296 0.8858038 0.8891272 0.8905963 0.9001421 0.9012260 0.9038363 0.9062849 0.9137776 0.9179566 0.9205792 0.9266189 0.9301179 0.9516466 1.0010260 1.0209857 1.0324183 1.0511941 1.0803075 1.0864242 1.0994099 1.1164797 1.1748947 1.1908849 1.2172610 1.2462601 1.3093356 1.3233887 1.3482409 1.3815087 1.3868905 1.4474770 1.5107713 1.5768072 1.6568514 1.7000970 1.7354119 1.7633167 1.7757559 1.7988250 1.8915336 1.9011540 1.9157382 1.9238077 1.9439902 1.9547989 1.9765751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 852.660 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.25926 0.29630 0.33333 551 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191292 -3.3170317 -3.3154426 -3.3133544 -3.3047203 -3.3042535 -1.6808741 -1.6735742 -0.7795050 -0.7514329 -0.5214056 -0.4970233 -0.4903676 -0.4764003 -0.3952773 -0.3481993 -0.1694505 -0.1121890 0.2545302 0.2740278 0.3206642 0.3377244 0.3519675 0.3687996 0.3705140 0.3879142 0.4004989 0.4106924 0.4261106 0.4416705 0.4703403 0.4985712 0.5103907 0.5157136 0.5344312 0.5572432 0.6303197 0.6447520 0.6682598 0.6908125 0.8539778 0.8741377 0.8769296 0.8878229 0.8886490 0.8907092 0.9002635 0.9012032 0.9033115 0.9052534 0.9139841 0.9184549 0.9223779 0.9263165 0.9295407 0.9551617 1.0013908 1.0221478 1.0303301 1.0495282 1.0782979 1.0846870 1.1073531 1.1218285 1.1655377 1.1677594 1.2105742 1.2521933 1.3083748 1.3251925 1.3441084 1.3809267 1.3916951 1.4733878 1.5060581 1.5788436 1.6809530 1.7116625 1.7410239 1.7680542 1.7773823 1.7935607 1.8692436 1.8920174 1.9055733 1.9268861 1.9372006 1.9468920 1.9601735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.2 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 787.325 Mflops Seclr4(Backtransform (CPU)) : 0.120 189.518 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.25926 0.29630 0.41667 552 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191291 -3.3170314 -3.3154418 -3.3133545 -3.3047196 -3.3042533 -1.6808731 -1.6735752 -0.7795058 -0.7514308 -0.5215960 -0.4967645 -0.4903932 -0.4764189 -0.3952512 -0.3482520 -0.1693045 -0.1122841 0.2530450 0.2746619 0.3198469 0.3404472 0.3498173 0.3685929 0.3705976 0.3873236 0.4026301 0.4094958 0.4274728 0.4415676 0.4698671 0.4986851 0.5111406 0.5155798 0.5344048 0.5569209 0.6302778 0.6451721 0.6682901 0.6908553 0.8542263 0.8740236 0.8774092 0.8862583 0.8896277 0.8916461 0.9005209 0.9015102 0.9030664 0.9048523 0.9136416 0.9203758 0.9241970 0.9260272 0.9289098 0.9573943 0.9967076 1.0275004 1.0303058 1.0501378 1.0745366 1.0833470 1.1150345 1.1265230 1.1482774 1.1601320 1.2058484 1.2570270 1.3062268 1.3277626 1.3400639 1.3804482 1.3916763 1.4978531 1.5093577 1.5657738 1.7090441 1.7235592 1.7424643 1.7687056 1.7832031 1.7979379 1.8385515 1.8766201 1.9011689 1.9266209 1.9287085 1.9410017 1.9602782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1616.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 665.430 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.707 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.29630 0.50000 553 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191295 -3.3170313 -3.3154412 -3.3133542 -3.3047191 -3.3042527 -1.6808728 -1.6735755 -0.7795061 -0.7514301 -0.5216648 -0.4966705 -0.4904026 -0.4764257 -0.3952421 -0.3482711 -0.1692509 -0.1123191 0.2525302 0.2748941 0.3194361 0.3416085 0.3490775 0.3685322 0.3706180 0.3869541 0.4033952 0.4091051 0.4279799 0.4415130 0.4696926 0.4987269 0.5114270 0.5155327 0.5344019 0.5567872 0.6302668 0.6453321 0.6683657 0.6907983 0.8545194 0.8735612 0.8781568 0.8853747 0.8900614 0.8921465 0.9009912 0.9015412 0.9031442 0.9047886 0.9135179 0.9213600 0.9252638 0.9258001 0.9283325 0.9580578 0.9947182 1.0282841 1.0319928 1.0513148 1.0722121 1.0828959 1.1194950 1.1288030 1.1397256 1.1575226 1.2041681 1.2588743 1.3052400 1.3291118 1.3381644 1.3802852 1.3914233 1.4989984 1.5282799 1.5504912 1.7223790 1.7311543 1.7409910 1.7646903 1.7994555 1.8038924 1.8106062 1.8682984 1.9031003 1.9218058 1.9264965 1.9374294 1.9647580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1658.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 680.262 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.888 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.33333 0.00000 554 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191105 -3.3173534 -3.3151331 -3.3133837 -3.3046805 -3.3042900 -1.6797859 -1.6736546 -0.7804562 -0.7576690 -0.5193105 -0.4987080 -0.4921098 -0.4781669 -0.3884356 -0.3490623 -0.1625661 -0.1127972 0.2569838 0.2629540 0.3165464 0.3386114 0.3658133 0.3730065 0.3767967 0.3866366 0.3965217 0.4190013 0.4204802 0.4447326 0.4719050 0.4915123 0.5067814 0.5145868 0.5341824 0.5517468 0.6305379 0.6350072 0.6638758 0.6804969 0.8613429 0.8722013 0.8746120 0.8827594 0.8874238 0.8923079 0.8992598 0.9023244 0.9038541 0.9105980 0.9126552 0.9153312 0.9234297 0.9245269 0.9337342 0.9386527 0.9884190 1.0172405 1.0559898 1.0571686 1.0728048 1.0879157 1.1033458 1.1123985 1.2000160 1.2138234 1.2624269 1.2815470 1.3010403 1.3087733 1.3388040 1.3595144 1.3948568 1.4551032 1.5288616 1.5353923 1.6419004 1.6552691 1.7301403 1.7737601 1.7774741 1.8328405 1.8697487 1.8731139 1.9158734 1.9499925 1.9657704 1.9706189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3965.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1574.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 751.298 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.306 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.25926 0.33333 0.08333 555 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191106 -3.3173536 -3.3151334 -3.3133843 -3.3046810 -3.3042905 -1.6797856 -1.6736549 -0.7804568 -0.7576684 -0.5193789 -0.4986220 -0.4921188 -0.4781659 -0.3884281 -0.3490819 -0.1625105 -0.1128198 0.2558844 0.2631993 0.3178906 0.3378330 0.3649389 0.3734910 0.3766950 0.3873569 0.3967843 0.4176416 0.4217519 0.4447987 0.4717629 0.4915547 0.5069535 0.5145399 0.5341694 0.5517739 0.6304453 0.6351658 0.6631785 0.6809277 0.8600587 0.8718648 0.8765917 0.8825263 0.8875469 0.8921602 0.8993635 0.9021675 0.9037845 0.9104746 0.9117943 0.9163037 0.9224079 0.9250403 0.9327646 0.9406210 0.9902612 1.0166194 1.0517670 1.0568186 1.0743404 1.0893183 1.1026324 1.1138988 1.1965118 1.2141296 1.2620810 1.2623994 1.2962712 1.3315440 1.3378853 1.3625056 1.3949159 1.4524835 1.5251832 1.5454845 1.6432071 1.6599853 1.7308719 1.7728526 1.7773209 1.8297671 1.8702546 1.8733138 1.9139021 1.9476524 1.9530320 1.9802199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1686.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 651.513 Mflops Seclr4(Backtransform (CPU)) : 0.080 286.531 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.33333 0.16667 556 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191098 -3.3173535 -3.3151328 -3.3133832 -3.3046800 -3.3042896 -1.6797847 -1.6736557 -0.7804583 -0.7576663 -0.5195630 -0.4983900 -0.4921419 -0.4781627 -0.3884071 -0.3491348 -0.1623570 -0.1128818 0.2533049 0.2636223 0.3210115 0.3365252 0.3625878 0.3739268 0.3772017 0.3887606 0.3977076 0.4157108 0.4234687 0.4449874 0.4713776 0.4916877 0.5074606 0.5144105 0.5341662 0.5518197 0.6302142 0.6355963 0.6616085 0.6817659 0.8580424 0.8723375 0.8794621 0.8830305 0.8882168 0.8923048 0.8996177 0.9018300 0.9040336 0.9094522 0.9120015 0.9178200 0.9217027 0.9258536 0.9319946 0.9449915 0.9953481 1.0150114 1.0434863 1.0550954 1.0768106 1.0920642 1.1021631 1.1172350 1.1891806 1.2109863 1.2339010 1.2631978 1.2996577 1.3346442 1.3437651 1.3788285 1.3952513 1.4510767 1.5186038 1.5666122 1.6478137 1.6722017 1.7333126 1.7710799 1.7772658 1.8220549 1.8710176 1.8732417 1.9060699 1.9362970 1.9522966 1.9783060 1.9930818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1772.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1566.559 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.25926 0.33333 0.25000 557 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191105 -3.3173533 -3.3151325 -3.3133831 -3.3046802 -3.3042900 -1.6797837 -1.6736568 -0.7804610 -0.7576641 -0.5198083 -0.4980797 -0.4921742 -0.4781600 -0.3883794 -0.3492074 -0.1621467 -0.1129684 0.2503382 0.2639552 0.3233524 0.3372059 0.3595027 0.3738715 0.3780908 0.3894309 0.3996206 0.4139098 0.4250020 0.4452466 0.4708438 0.4918733 0.5082025 0.5142258 0.5341527 0.5517800 0.6299126 0.6361552 0.6600000 0.6823004 0.8569977 0.8729857 0.8792439 0.8859910 0.8886912 0.8917516 0.8994770 0.9017728 0.9041820 0.9081600 0.9129448 0.9178608 0.9223010 0.9260483 0.9313127 0.9499951 1.0011737 1.0135308 1.0343280 1.0540423 1.0771542 1.0930687 1.1046605 1.1212320 1.1805438 1.1970346 1.2162113 1.2668405 1.3031279 1.3315578 1.3424865 1.3931988 1.3981725 1.4622127 1.5116922 1.5864714 1.6580970 1.6881738 1.7371132 1.7707844 1.7776161 1.8124969 1.8657259 1.8726290 1.8953045 1.9270872 1.9554477 1.9642259 1.9708865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 755.872 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.25926 0.33333 0.33333 558 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191108 -3.3173531 -3.3151316 -3.3133828 -3.3046808 -3.3042907 -1.6797827 -1.6736579 -0.7804639 -0.7576619 -0.5200473 -0.4977766 -0.4922053 -0.4781577 -0.3883513 -0.3492799 -0.1619348 -0.1130572 0.2477688 0.2641587 0.3234141 0.3407884 0.3566483 0.3737575 0.3785465 0.3886689 0.4022732 0.4125852 0.4261082 0.4455385 0.4703075 0.4920674 0.5090162 0.5140290 0.5341438 0.5516198 0.6296290 0.6366974 0.6588517 0.6823010 0.8573283 0.8736812 0.8786829 0.8883829 0.8889007 0.8907921 0.8993751 0.9018122 0.9044400 0.9068839 0.9137375 0.9180650 0.9238255 0.9261781 0.9308162 0.9546191 1.0009077 1.0176520 1.0272946 1.0543952 1.0739624 1.0925847 1.1100255 1.1255263 1.1687997 1.1800992 1.2090022 1.2716544 1.3047915 1.3295381 1.3384672 1.3949172 1.4025395 1.4845445 1.5096383 1.5918595 1.6788283 1.7042652 1.7421337 1.7744504 1.7784875 1.8042105 1.8482271 1.8709345 1.8914360 1.9154314 1.9391763 1.9493685 1.9675640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1671.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 690.956 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.25926 0.33333 0.41667 559 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191103 -3.3173537 -3.3151307 -3.3133835 -3.3046806 -3.3042897 -1.6797819 -1.6736587 -0.7804643 -0.7576598 -0.5202184 -0.4975583 -0.4922273 -0.4781563 -0.3883311 -0.3493330 -0.1617785 -0.1131230 0.2460703 0.2642524 0.3227523 0.3444763 0.3548798 0.3736331 0.3786477 0.3872220 0.4045321 0.4118725 0.4266900 0.4457836 0.4699144 0.4922211 0.5096727 0.5138728 0.5341363 0.5514173 0.6294391 0.6370909 0.6582532 0.6820189 0.8583890 0.8732916 0.8789868 0.8881727 0.8897846 0.8910717 0.8998762 0.9019357 0.9046834 0.9060594 0.9138525 0.9194795 0.9248601 0.9270422 0.9302283 0.9576561 0.9968929 1.0231935 1.0246968 1.0565939 1.0680234 1.0922668 1.1163871 1.1293035 1.1533349 1.1727007 1.2050555 1.2756984 1.3047175 1.3294363 1.3343600 1.3956025 1.4031091 1.4927973 1.5286538 1.5801696 1.7039545 1.7168392 1.7485760 1.7777623 1.7826353 1.8007999 1.8233007 1.8668170 1.8902233 1.9062533 1.9222190 1.9336792 1.9753469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4848.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1616.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 637.313 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.178 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.33333 0.50000 560 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191100 -3.3173537 -3.3151293 -3.3133835 -3.3046800 -3.3042890 -1.6797816 -1.6736590 -0.7804642 -0.7576583 -0.5202800 -0.4974792 -0.4922350 -0.4781558 -0.3883232 -0.3493522 -0.1617210 -0.1131473 0.2454789 0.2642782 0.3224571 0.3458824 0.3544251 0.3735605 0.3786501 0.3864925 0.4054036 0.4116706 0.4268481 0.4458845 0.4697718 0.4922812 0.5099304 0.5138143 0.5341397 0.5513261 0.6293759 0.6372384 0.6580810 0.6818652 0.8590128 0.8730044 0.8794459 0.8876260 0.8900603 0.8915288 0.9003387 0.9021623 0.9050369 0.9059148 0.9137834 0.9201831 0.9249464 0.9283669 0.9295431 0.9586100 0.9951890 1.0220799 1.0276376 1.0602448 1.0625779 1.0922132 1.1201943 1.1310520 1.1455680 1.1704919 1.2037568 1.2773150 1.3043965 1.3307832 1.3315893 1.3958737 1.4030393 1.4926736 1.5535770 1.5603481 1.7154559 1.7218362 1.7540336 1.7763283 1.7956357 1.7961195 1.8052727 1.8638657 1.8886399 1.9051689 1.9168802 1.9259482 1.9789008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1734.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 1000.558 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.439 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.25926 0.37037 0.00000 561 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190522 -3.3176615 -3.3148359 -3.3134496 -3.3046391 -3.3043295 -1.6787117 -1.6738460 -0.7809790 -0.7634069 -0.5172681 -0.4992284 -0.4934835 -0.4803503 -0.3821047 -0.3511085 -0.1548035 -0.1146531 0.2520069 0.2555714 0.3195672 0.3370280 0.3706205 0.3784525 0.3799406 0.3893105 0.4000678 0.4191676 0.4237337 0.4476280 0.4706376 0.4848478 0.5067670 0.5133465 0.5334511 0.5452086 0.6288450 0.6296107 0.6593057 0.6747073 0.8616324 0.8699357 0.8774909 0.8825049 0.8880940 0.8931932 0.8989963 0.9007181 0.9050651 0.9094821 0.9148291 0.9163526 0.9238465 0.9241837 0.9346564 0.9361792 0.9909531 1.0082670 1.0467126 1.0601097 1.0785314 1.0964106 1.1067803 1.1193976 1.1960557 1.2179235 1.2751197 1.2751337 1.3095872 1.3177779 1.3485276 1.3663025 1.4081393 1.4626010 1.5391013 1.5436804 1.6312558 1.6423686 1.7307851 1.7792704 1.7868687 1.8216962 1.8272960 1.8596185 1.9185653 1.9458594 1.9692788 1.9774237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1663.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1100.085 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.25926 0.37037 0.08333 562 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190518 -3.3176612 -3.3148356 -3.3134504 -3.3046399 -3.3043295 -1.6787115 -1.6738463 -0.7809796 -0.7634062 -0.5173278 -0.4991672 -0.4934830 -0.4803427 -0.3821005 -0.3511265 -0.1547459 -0.1146613 0.2507492 0.2557592 0.3209524 0.3366090 0.3696878 0.3781609 0.3814113 0.3894742 0.3998925 0.4185813 0.4243412 0.4477435 0.4705450 0.4848316 0.5069389 0.5133214 0.5334439 0.5452909 0.6288705 0.6294363 0.6585943 0.6749251 0.8607262 0.8706778 0.8787068 0.8824031 0.8879524 0.8930427 0.8990382 0.9008623 0.9049146 0.9096268 0.9137040 0.9172298 0.9230552 0.9246505 0.9332044 0.9388104 0.9925364 1.0076912 1.0466406 1.0570037 1.0789668 1.0973244 1.1066512 1.1202366 1.1935144 1.2158200 1.2677972 1.2757695 1.2948506 1.3366602 1.3472813 1.3710904 1.4085489 1.4616979 1.5348066 1.5526496 1.6361920 1.6452370 1.7315498 1.7774311 1.7875943 1.8184871 1.8290458 1.8585901 1.9124828 1.9425264 1.9667614 1.9798810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1658.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 703.952 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.907 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.37037 0.16667 563 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190526 -3.3176605 -3.3148354 -3.3134503 -3.3046388 -3.3043296 -1.6787108 -1.6738468 -0.7809813 -0.7634054 -0.5174877 -0.4990035 -0.4934794 -0.4803211 -0.3820897 -0.3511750 -0.1545870 -0.1146843 0.2479605 0.2557757 0.3241780 0.3362219 0.3672798 0.3780421 0.3841818 0.3898753 0.3995833 0.4175189 0.4253865 0.4481101 0.4702871 0.4847916 0.5074386 0.5132420 0.5334571 0.5454876 0.6286030 0.6292662 0.6569289 0.6752645 0.8595477 0.8716934 0.8811612 0.8827442 0.8883085 0.8933040 0.8986376 0.9012924 0.9047490 0.9099180 0.9124673 0.9179643 0.9227359 0.9254538 0.9321515 0.9432657 0.9968687 1.0062733 1.0451491 1.0503382 1.0799110 1.0985024 1.1072426 1.1224467 1.1870096 1.2087698 1.2473052 1.2781942 1.2934108 1.3424821 1.3456423 1.3878148 1.4101110 1.4631439 1.5276024 1.5723688 1.6456251 1.6564586 1.7338970 1.7740086 1.7884524 1.8125267 1.8309557 1.8554977 1.8982654 1.9350383 1.9618093 1.9809641 1.9991441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 922.695 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.37037 0.25000 564 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190525 -3.3176603 -3.3148343 -3.3134502 -3.3046392 -3.3043296 -1.6787099 -1.6738477 -0.7809844 -0.7634042 -0.5177010 -0.4987889 -0.4934703 -0.4802930 -0.3820742 -0.3512415 -0.1543689 -0.1147178 0.2448065 0.2554270 0.3266058 0.3381445 0.3642525 0.3780519 0.3860798 0.3903491 0.4000581 0.4166513 0.4259725 0.4487417 0.4699371 0.4847529 0.5081758 0.5131150 0.5334902 0.5456794 0.6277711 0.6294472 0.6551141 0.6752758 0.8595778 0.8725764 0.8807534 0.8858827 0.8886136 0.8929672 0.8983916 0.9019589 0.9050380 0.9096939 0.9127268 0.9177778 0.9234275 0.9260852 0.9316262 0.9488067 1.0006974 1.0067073 1.0364900 1.0486431 1.0800611 1.0978132 1.1103079 1.1254644 1.1783513 1.1960577 1.2300454 1.2824049 1.2958205 1.3388517 1.3433294 1.4017296 1.4134767 1.4736437 1.5224307 1.5933008 1.6569948 1.6747173 1.7373964 1.7720457 1.7884217 1.8058339 1.8310405 1.8497579 1.8830166 1.9249359 1.9511532 1.9792027 1.9840768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 917.262 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.021 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.37037 0.33333 565 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190525 -3.3176594 -3.3148349 -3.3134499 -3.3046390 -3.3043300 -1.6787092 -1.6738486 -0.7809878 -0.7634027 -0.5179093 -0.4985846 -0.4934562 -0.4802652 -0.3820593 -0.3513081 -0.1541492 -0.1147527 0.2420673 0.2549072 0.3270328 0.3426708 0.3615551 0.3778149 0.3864303 0.3899320 0.4022554 0.4162396 0.4257423 0.4495300 0.4695875 0.4847265 0.5090101 0.5129444 0.5335255 0.5457656 0.6268471 0.6296760 0.6536774 0.6749031 0.8607036 0.8731091 0.8801996 0.8879623 0.8893681 0.8916883 0.8988018 0.9021070 0.9056949 0.9087073 0.9135520 0.9180825 0.9238640 0.9273895 0.9315086 0.9543199 0.9989577 1.0132528 1.0265029 1.0484604 1.0780016 1.0972067 1.1150773 1.1288610 1.1675373 1.1822382 1.2201833 1.2870188 1.2976419 1.3352469 1.3395417 1.4071709 1.4157579 1.4875978 1.5276155 1.6026997 1.6761413 1.6935851 1.7417420 1.7745648 1.7872974 1.7994740 1.8255059 1.8430452 1.8707693 1.9130379 1.9374017 1.9543859 1.9854939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 832.477 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.872 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.25926 0.37037 0.41667 566 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190524 -3.3176594 -3.3148344 -3.3134501 -3.3046383 -3.3043290 -1.6787085 -1.6738492 -0.7809896 -0.7634014 -0.5180582 -0.4984412 -0.4934423 -0.4802449 -0.3820485 -0.3513568 -0.1539873 -0.1147794 0.2402454 0.2544640 0.3268848 0.3468055 0.3600481 0.3770865 0.3865246 0.3886329 0.4048082 0.4163179 0.4249205 0.4502057 0.4693311 0.4847232 0.5097134 0.5127724 0.5335677 0.5457546 0.6261468 0.6298535 0.6528228 0.6744418 0.8622370 0.8729602 0.8800651 0.8886225 0.8900502 0.8909764 0.8998576 0.9023813 0.9063439 0.9078319 0.9139630 0.9187895 0.9240101 0.9289133 0.9316921 0.9582904 0.9966055 1.0187714 1.0204430 1.0476991 1.0747464 1.0976657 1.1207342 1.1318185 1.1546797 1.1744189 1.2150810 1.2907010 1.2982764 1.3328975 1.3364397 1.4102255 1.4152051 1.4920019 1.5488331 1.5951121 1.6996465 1.7081685 1.7489876 1.7811769 1.7828640 1.7941650 1.8116264 1.8427051 1.8598468 1.9035718 1.9263921 1.9341605 1.9844191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1689.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 723.018 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.338 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.25926 0.37037 0.50000 567 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190511 -3.3176596 -3.3148347 -3.3134504 -3.3046383 -3.3043286 -1.6787082 -1.6738495 -0.7809909 -0.7634005 -0.5181123 -0.4983904 -0.4934362 -0.4802379 -0.3820441 -0.3513744 -0.1539275 -0.1147894 0.2396113 0.2542915 0.3268105 0.3483384 0.3597690 0.3765610 0.3869162 0.3876807 0.4058681 0.4165066 0.4244061 0.4504761 0.4692370 0.4847220 0.5099961 0.5126865 0.5335857 0.5457301 0.6258873 0.6299164 0.6525455 0.6742387 0.8630109 0.8725801 0.8802450 0.8885785 0.8897117 0.8912296 0.9001803 0.9024514 0.9068493 0.9071969 0.9141730 0.9192562 0.9241502 0.9294915 0.9320334 0.9596317 0.9956315 1.0164737 1.0230827 1.0469488 1.0732170 1.0980613 1.1244047 1.1330521 1.1476649 1.1721062 1.2134611 1.2922108 1.2982510 1.3320895 1.3352487 1.4120811 1.4139008 1.4922804 1.5703095 1.5791700 1.7106345 1.7137514 1.7603142 1.7720139 1.7861137 1.7908107 1.8050002 1.8473252 1.8504977 1.9006268 1.9240733 1.9242979 1.9833654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 678.817 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.40741 0.00000 568 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189547 -3.3179477 -3.3145570 -3.3135538 -3.3045961 -3.3043707 -1.6776884 -1.6741600 -0.7809207 -0.7684703 -0.5146689 -0.5004915 -0.4936562 -0.4828055 -0.3763121 -0.3539718 -0.1470374 -0.1175274 0.2478514 0.2496929 0.3225068 0.3350502 0.3754926 0.3823780 0.3828255 0.3930217 0.4006862 0.4183902 0.4297526 0.4501584 0.4684663 0.4786273 0.5074318 0.5126974 0.5322197 0.5388599 0.6246484 0.6276011 0.6575246 0.6698194 0.8622792 0.8680728 0.8794308 0.8822229 0.8895222 0.8938884 0.8985184 0.8993624 0.9058621 0.9089260 0.9168559 0.9176116 0.9240665 0.9246011 0.9317526 0.9376132 0.9916530 1.0003381 1.0406390 1.0603618 1.0845420 1.1046693 1.1074737 1.1239833 1.1941219 1.2182611 1.2700644 1.2781337 1.3214618 1.3299643 1.3543603 1.3752821 1.4244902 1.4675462 1.5502633 1.5559168 1.6166329 1.6379260 1.7291884 1.7661328 1.7719888 1.8027213 1.8093089 1.8578717 1.9187318 1.9352720 1.9765549 1.9994254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 690.217 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.715 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.40741 0.08333 569 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189560 -3.3179478 -3.3145571 -3.3135537 -3.3045963 -3.3043719 -1.6776883 -1.6741603 -0.7809218 -0.7684704 -0.5147191 -0.5004665 -0.4936353 -0.4827916 -0.3763125 -0.3539874 -0.1469801 -0.1175197 0.2465378 0.2497471 0.3238690 0.3350482 0.3745840 0.3816888 0.3848931 0.3927722 0.4004284 0.4183945 0.4298755 0.4503159 0.4684149 0.4785104 0.5076175 0.5127195 0.5322338 0.5389751 0.6245864 0.6271850 0.6569262 0.6698445 0.8617593 0.8689196 0.8803361 0.8822145 0.8892417 0.8939750 0.8981107 0.8998110 0.9057219 0.9089596 0.9158285 0.9181988 0.9235346 0.9251377 0.9313539 0.9388968 0.9930159 1.0000041 1.0406553 1.0577406 1.0844541 1.1052547 1.1073769 1.1246250 1.1911752 1.2149943 1.2691417 1.2794737 1.3033289 1.3440817 1.3547561 1.3793361 1.4254775 1.4677105 1.5520735 1.5581527 1.6227776 1.6407564 1.7300610 1.7652437 1.7723076 1.8010107 1.8097435 1.8567475 1.9112328 1.9336248 1.9737259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1589.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 647.390 Mflops Seclr4(Backtransform (CPU)) : 0.060 374.193 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.9, HORB = 0.0, DIAG = 3.0 K= 0.25926 0.40741 0.16667 570 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189560 -3.3179467 -3.3145565 -3.3135536 -3.3045952 -3.3043715 -1.6776878 -1.6741606 -0.7809235 -0.7684698 -0.5148530 -0.5004004 -0.4935764 -0.4827522 -0.3763126 -0.3540293 -0.1468212 -0.1174985 0.2437595 0.2492314 0.3271210 0.3356267 0.3722063 0.3815823 0.3885846 0.3919199 0.3998898 0.4184363 0.4299406 0.4508844 0.4682695 0.4782057 0.5081631 0.5127670 0.5322688 0.5392996 0.6244118 0.6260091 0.6555058 0.6697539 0.8614850 0.8705325 0.8821477 0.8827886 0.8893756 0.8945999 0.8974932 0.9009993 0.9057599 0.9094048 0.9147014 0.9185414 0.9233967 0.9261362 0.9312365 0.9424582 0.9969423 0.9991507 1.0404044 1.0505741 1.0847395 1.1038415 1.1098591 1.1265808 1.1836130 1.2057781 1.2623053 1.2828064 1.2915545 1.3445899 1.3567372 1.3924071 1.4287412 1.4706108 1.5477128 1.5756750 1.6368707 1.6498501 1.7325739 1.7633005 1.7729439 1.7968806 1.8103071 1.8534025 1.8952754 1.9274170 1.9631235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1797.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 992.944 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.25926 0.40741 0.25000 571 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189556 -3.3179465 -3.3145561 -3.3135536 -3.3045950 -3.3043714 -1.6776871 -1.6741613 -0.7809262 -0.7684695 -0.5150324 -0.5003175 -0.4934925 -0.4826997 -0.3763123 -0.3540872 -0.1466032 -0.1174713 0.2405993 0.2481643 0.3298571 0.3384380 0.3691629 0.3814590 0.3901432 0.3934274 0.3995026 0.4185875 0.4293426 0.4519415 0.4680387 0.4777833 0.5089676 0.5127961 0.5323365 0.5397028 0.6241006 0.6243563 0.6539148 0.6693536 0.8622391 0.8716913 0.8819180 0.8852607 0.8897069 0.8942784 0.8978595 0.9019659 0.9061457 0.9099411 0.9142041 0.9182608 0.9233295 0.9270818 0.9315672 0.9477603 0.9978587 1.0026936 1.0366939 1.0430911 1.0853132 1.1009681 1.1143203 1.1294359 1.1738648 1.1922194 1.2505614 1.2867813 1.2902185 1.3397044 1.3555107 1.4031218 1.4330652 1.4800502 1.5468624 1.5969920 1.6529228 1.6658436 1.7355876 1.7620109 1.7733136 1.7911422 1.8105024 1.8476744 1.8778953 1.9172055 1.9465798 1.9879248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 905.349 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.25926 0.40741 0.33333 572 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189550 -3.3179464 -3.3145561 -3.3135538 -3.3045957 -3.3043715 -1.6776866 -1.6741619 -0.7809300 -0.7684690 -0.5152078 -0.5002428 -0.4934046 -0.4826479 -0.3763128 -0.3541449 -0.1463837 -0.1174452 0.2378191 0.2469683 0.3310517 0.3432951 0.3663932 0.3802639 0.3896079 0.3958333 0.4008247 0.4190116 0.4277596 0.4533101 0.4677533 0.4773619 0.5098951 0.5127391 0.5324191 0.5400439 0.6224847 0.6238893 0.6526249 0.6687276 0.8638066 0.8724297 0.8813488 0.8865919 0.8901692 0.8929298 0.8991050 0.9023274 0.9067893 0.9098320 0.9144797 0.9182731 0.9232755 0.9278759 0.9331999 0.9536581 0.9965204 1.0090439 1.0264398 1.0400413 1.0849735 1.0995098 1.1195483 1.1325749 1.1636890 1.1778298 1.2412619 1.2898685 1.2916068 1.3347656 1.3534935 1.4077746 1.4352765 1.4920666 1.5546323 1.6110761 1.6729042 1.6847251 1.7375412 1.7640479 1.7719711 1.7849600 1.8109213 1.8391904 1.8616105 1.9054653 1.9307592 1.9656789 1.9941376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1661.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 686.867 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.972 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.25926 0.40741 0.41667 573 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3189546 -3.3179462 -3.3145558 -3.3135534 -3.3045948 -3.3043707 -1.6776861 -1.6741624 -0.7809321 -0.7684684 -0.5153330 -0.5001922 -0.4933370 -0.4826098 -0.3763126 -0.3541875 -0.1462219 -0.1174272 0.2359535 0.2460553 0.3316631 0.3475281 0.3647671 0.3780705 0.3902593 0.3952238 0.4038943 0.4199651 0.4254496 0.4545063 0.4674925 0.4770604 0.5107223 0.5125923 0.5325058 0.5402512 0.6211321 0.6236583 0.6518259 0.6681706 0.8656139 0.8726842 0.8809678 0.8871778 0.8907994 0.8918206 0.9003228 0.9026241 0.9075536 0.9096751 0.9148526 0.9188464 0.9232587 0.9282391 0.9357965 0.9585310 0.9959797 1.0135627 1.0184036 1.0366439 1.0836885 1.1004690 1.1252749 1.1351899 1.1535304 1.1676876 1.2357984 1.2912518 1.2933166 1.3313014 1.3520662 1.4095404 1.4357397 1.4988923 1.5711743 1.6109255 1.6963099 1.7006205 1.7395121 1.7630224 1.7714049 1.7809648 1.8120315 1.8301620 1.8472887 1.8965627 1.9221192 1.9430586 1.9886792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1776.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1346.799 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.338 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.40741 0.50000 574 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3189540 -3.3179463 -3.3145557 -3.3135535 -3.3045955 -3.3043706 -1.6776859 -1.6741626 -0.7809332 -0.7684681 -0.5153785 -0.5001749 -0.4933119 -0.4825961 -0.3763124 -0.3542030 -0.1461623 -0.1174209 0.2353013 0.2457158 0.3318895 0.3491461 0.3644099 0.3768604 0.3909148 0.3945157 0.4052589 0.4209985 0.4237924 0.4549849 0.4673803 0.4769507 0.5111024 0.5124681 0.5325371 0.5403140 0.6206276 0.6235653 0.6515608 0.6679395 0.8664565 0.8724485 0.8809245 0.8871556 0.8911123 0.8913182 0.9006374 0.9026159 0.9078281 0.9093898 0.9150033 0.9192410 0.9232477 0.9283022 0.9370986 0.9603074 0.9962184 1.0115489 1.0191646 1.0344485 1.0830340 1.1013065 1.1288730 1.1362726 1.1475592 1.1644044 1.2339795 1.2915949 1.2939804 1.3300660 1.3515749 1.4099931 1.4357510 1.5006700 1.5836126 1.6044887 1.7070893 1.7083001 1.7476997 1.7501255 1.7750217 1.7795188 1.8131073 1.8264514 1.8397266 1.8936199 1.9221876 1.9308388 1.9864941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1744.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 1013.650 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.119 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.25926 0.44444 0.00000 575 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188215 -3.3182107 -3.3143008 -3.3136931 -3.3045514 -3.3044157 -1.6767455 -1.6746070 -0.7801517 -0.7727280 -0.5117205 -0.5027422 -0.4924830 -0.4854207 -0.3709842 -0.3574991 -0.1395636 -0.1215059 0.2448464 0.2456330 0.3252696 0.3327920 0.3803924 0.3845866 0.3851021 0.3941160 0.4026611 0.4162313 0.4372017 0.4515255 0.4661873 0.4731134 0.5087287 0.5124028 0.5307383 0.5335514 0.6224107 0.6251225 0.6579194 0.6657404 0.8630254 0.8665011 0.8802136 0.8817957 0.8914741 0.8945555 0.8974991 0.8977666 0.9062709 0.9082758 0.9184419 0.9188664 0.9239156 0.9256068 0.9300834 0.9372060 0.9901405 0.9941016 1.0405713 1.0568682 1.0906952 1.1054386 1.1125623 1.1254396 1.1958689 1.2146100 1.2675936 1.2753498 1.3335355 1.3433477 1.3574123 1.3792084 1.4419675 1.4673155 1.5572150 1.5770718 1.6143008 1.6269191 1.7278379 1.7395026 1.7411162 1.7795121 1.8254070 1.8534824 1.9205974 1.9277903 1.9868067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1653.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 766.732 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.312 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.25926 0.44444 0.08333 576 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188207 -3.3182108 -3.3143008 -3.3136930 -3.3045506 -3.3044148 -1.6767453 -1.6746071 -0.7801522 -0.7727278 -0.5117604 -0.5027429 -0.4924517 -0.4853996 -0.3709878 -0.3575122 -0.1395084 -0.1214818 0.2436432 0.2454408 0.3265337 0.3332098 0.3796143 0.3844078 0.3863343 0.3933637 0.4029059 0.4164889 0.4371848 0.4517098 0.4661269 0.4729298 0.5089390 0.5125022 0.5307551 0.5336833 0.6221778 0.6245917 0.6574614 0.6656134 0.8629749 0.8673284 0.8810443 0.8819543 0.8913612 0.8950217 0.8967430 0.8988360 0.9063542 0.9083961 0.9177443 0.9190646 0.9236858 0.9260087 0.9303629 0.9382409 0.9912480 0.9943029 1.0402583 1.0549387 1.0903632 1.1053196 1.1128585 1.1260002 1.1924244 1.2108265 1.2686626 1.2771296 1.3180774 1.3476323 1.3626342 1.3822291 1.4438210 1.4689917 1.5628938 1.5759125 1.6194794 1.6304893 1.7289791 1.7386154 1.7418251 1.7785759 1.8251305 1.8527104 1.9135377 1.9263841 1.9814698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1643.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 916.664 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.858 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.44444 0.16667 577 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188209 -3.3182104 -3.3142994 -3.3136925 -3.3045506 -3.3044154 -1.6767450 -1.6746074 -0.7801544 -0.7727281 -0.5118672 -0.5027461 -0.4923674 -0.4853439 -0.3709984 -0.3575474 -0.1393580 -0.1214169 0.2410803 0.2443286 0.3296658 0.3346982 0.3773040 0.3843878 0.3891283 0.3918459 0.4033748 0.4170126 0.4369466 0.4523912 0.4658997 0.4724352 0.5095318 0.5127573 0.5308095 0.5340396 0.6215261 0.6230885 0.6563409 0.6651904 0.8634239 0.8689192 0.8822631 0.8827567 0.8911574 0.8953238 0.8966485 0.9000540 0.9065645 0.9088049 0.9171863 0.9191545 0.9231950 0.9264555 0.9313638 0.9410250 0.9937397 0.9953152 1.0390676 1.0491885 1.0899603 1.1039082 1.1146698 1.1277813 1.1836364 1.2007630 1.2703524 1.2811510 1.3008820 1.3421086 1.3682474 1.3907588 1.4493024 1.4744725 1.5747139 1.5789756 1.6314043 1.6413290 1.7319955 1.7375844 1.7425445 1.7752850 1.8245291 1.8503670 1.8983096 1.9192779 1.9664550 1.9938745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.2 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 759.292 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.312 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.25926 0.44444 0.25000 578 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188206 -3.3182092 -3.3142990 -3.3136926 -3.3045504 -3.3044148 -1.6767446 -1.6746077 -0.7801567 -0.7727283 -0.5120105 -0.5027528 -0.4922512 -0.4852680 -0.3710131 -0.3575956 -0.1391510 -0.1213289 0.2380720 0.2425954 0.3328007 0.3380462 0.3740875 0.3833851 0.3900743 0.3942088 0.4035183 0.4174111 0.4361814 0.4537746 0.4654233 0.4717862 0.5104049 0.5130610 0.5309076 0.5345325 0.6205919 0.6209355 0.6550330 0.6644927 0.8646906 0.8704469 0.8825665 0.8843087 0.8909794 0.8944538 0.8984185 0.9015078 0.9070180 0.9095454 0.9167862 0.9188554 0.9230095 0.9265671 0.9336387 0.9457799 0.9946575 0.9992440 1.0356263 1.0408731 1.0903855 1.1013892 1.1184279 1.1308187 1.1723620 1.1871763 1.2691988 1.2852026 1.2905215 1.3346186 1.3690507 1.3973051 1.4554299 1.4848280 1.5783338 1.5996768 1.6466673 1.6579841 1.7341679 1.7392700 1.7428775 1.7689728 1.8244243 1.8463887 1.8802314 1.9074720 1.9467657 1.9791778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 644.946 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.422 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.25926 0.44444 0.33333 579 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188205 -3.3182090 -3.3142990 -3.3136919 -3.3045501 -3.3044151 -1.6767443 -1.6746081 -0.7801592 -0.7727286 -0.5121510 -0.5027623 -0.4921348 -0.4851929 -0.3710280 -0.3576441 -0.1389428 -0.1212416 0.2353674 0.2408269 0.3349965 0.3427390 0.3709618 0.3803852 0.3914731 0.3985630 0.4030411 0.4174640 0.4349036 0.4557743 0.4645678 0.4711862 0.5113849 0.5132779 0.5310392 0.5350166 0.6186722 0.6196043 0.6539197 0.6637071 0.8665170 0.8716188 0.8822663 0.8853412 0.8910200 0.8932092 0.9000448 0.9023507 0.9078707 0.9100073 0.9169773 0.9189009 0.9227172 0.9265267 0.9372705 0.9516786 0.9950906 1.0040256 1.0269807 1.0341739 1.0912124 1.1002152 1.1233139 1.1346332 1.1610101 1.1727504 1.2641490 1.2866385 1.2891769 1.3280081 1.3686944 1.3998908 1.4590539 1.4968005 1.5870933 1.6183841 1.6662468 1.6762025 1.7322016 1.7428586 1.7454143 1.7605083 1.8254143 1.8401477 1.8620213 1.8943037 1.9297173 1.9617036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 657.289 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.338 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.44444 0.41667 580 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188200 -3.3182087 -3.3142992 -3.3136921 -3.3045500 -3.3044147 -1.6767441 -1.6746083 -0.7801617 -0.7727289 -0.5122517 -0.5027708 -0.4920499 -0.4851382 -0.3710389 -0.3576797 -0.1387897 -0.1211783 0.2335268 0.2395384 0.3365285 0.3467135 0.3688603 0.3771466 0.3935775 0.4009563 0.4032044 0.4171721 0.4336326 0.4579421 0.4633136 0.4708025 0.5122695 0.5132949 0.5311546 0.5353665 0.6169537 0.6188378 0.6532015 0.6630961 0.8682278 0.8721983 0.8818462 0.8856950 0.8911115 0.8923517 0.9012793 0.9026885 0.9084170 0.9101778 0.9171141 0.9193115 0.9223905 0.9263241 0.9413201 0.9571640 0.9960185 1.0074315 1.0183225 1.0281867 1.0914678 1.1015646 1.1287363 1.1384785 1.1512389 1.1604937 1.2595514 1.2866310 1.2906791 1.3236024 1.3683356 1.4006062 1.4607099 1.5049009 1.5988064 1.6278103 1.6891626 1.6917108 1.7277942 1.7379741 1.7516944 1.7567260 1.8270720 1.8320796 1.8454414 1.8854519 1.9209318 1.9424678 1.9975363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 659.605 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.25926 0.44444 0.50000 581 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188203 -3.3182091 -3.3142991 -3.3136926 -3.3045512 -3.3044149 -1.6767439 -1.6746085 -0.7801625 -0.7727296 -0.5122888 -0.5027744 -0.4920189 -0.4851190 -0.3710431 -0.3576932 -0.1387336 -0.1211555 0.2328770 0.2390688 0.3371184 0.3482798 0.3682202 0.3756559 0.3947382 0.4004855 0.4044076 0.4169310 0.4330857 0.4592045 0.4623911 0.4706719 0.5127534 0.5131415 0.5311973 0.5354868 0.6163082 0.6185437 0.6529578 0.6628584 0.8689784 0.8721466 0.8816265 0.8855635 0.8911409 0.8916937 0.9015471 0.9027043 0.9085701 0.9101004 0.9170695 0.9194546 0.9221401 0.9261954 0.9431663 0.9593763 0.9971854 1.0067578 1.0166810 1.0245794 1.0914897 1.1026705 1.1322341 1.1406697 1.1461225 1.1549511 1.2578405 1.2867198 1.2911735 1.3220524 1.3682029 1.4007137 1.4611588 1.5075381 1.6051158 1.6293347 1.6980827 1.7040190 1.7258615 1.7286650 1.7539753 1.7587607 1.8247968 1.8338075 1.8344719 1.8829439 1.9208481 1.9312054 1.9944258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 674.542 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.175 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.25926 0.48148 0.00000 582 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186502 -3.3184462 -3.3140693 -3.3138654 -3.3045060 -3.3044607 -1.6759068 -1.6751905 -0.7785686 -0.7761019 -0.5086195 -0.5055563 -0.4904824 -0.4880440 -0.3660697 -0.3615613 -0.1326639 -0.1265840 0.2433149 0.2435198 0.3278785 0.3303817 0.3844856 0.3854634 0.3871882 0.3909353 0.4077101 0.4125817 0.4444147 0.4497871 0.4659422 0.4686397 0.5104038 0.5117871 0.5297192 0.5303615 0.6219713 0.6230225 0.6597030 0.6623698 0.8639680 0.8651211 0.8807848 0.8812165 0.8937479 0.8953319 0.8957665 0.8963422 0.9068850 0.9076005 0.9195785 0.9196400 0.9243622 0.9253289 0.9317181 0.9349339 0.9889144 0.9901180 1.0448938 1.0510780 1.0965765 1.1016751 1.1190163 1.1235929 1.2011741 1.2082021 1.2681894 1.2712341 1.3431392 1.3483494 1.3649451 1.3751574 1.4550504 1.4629276 1.5712876 1.5864406 1.6175374 1.6176248 1.7118362 1.7171900 1.7445842 1.7599148 1.8380745 1.8470026 1.9226953 1.9243972 1.9975055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1734.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1014.954 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.672 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.25926 0.48148 0.08333 583 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186498 -3.3184462 -3.3140682 -3.3138654 -3.3045053 -3.3044596 -1.6759067 -1.6751904 -0.7785686 -0.7761022 -0.5086482 -0.5055732 -0.4904513 -0.4880168 -0.3660768 -0.3615717 -0.1326152 -0.1265458 0.2423919 0.2429744 0.3289513 0.3311672 0.3843533 0.3863886 0.3865616 0.3899863 0.4081244 0.4129642 0.4444272 0.4499069 0.4658216 0.4684715 0.5106191 0.5119673 0.5297559 0.5304575 0.6215677 0.6225114 0.6593595 0.6621271 0.8643343 0.8657333 0.8814237 0.8816043 0.8934124 0.8951401 0.8961323 0.8974275 0.9070071 0.9076762 0.9193928 0.9197015 0.9241298 0.9252802 0.9323424 0.9357905 0.9897388 0.9907842 1.0441337 1.0498123 1.0962091 1.1013911 1.1192958 1.1239823 1.1973987 1.2042974 1.2698680 1.2730990 1.3329658 1.3436397 1.3713423 1.3787490 1.4580029 1.4660678 1.5753622 1.5884279 1.6186845 1.6229827 1.7126303 1.7173034 1.7446871 1.7594693 1.8376884 1.8464790 1.9175339 1.9215108 1.9901659 1.9986455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 887.656 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.858 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.48148 0.16667 584 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186499 -3.3184455 -3.3140681 -3.3138645 -3.3045055 -3.3044600 -1.6759067 -1.6751905 -0.7785699 -0.7761025 -0.5087263 -0.5056188 -0.4903678 -0.4879453 -0.3660970 -0.3615998 -0.1324829 -0.1264426 0.2402056 0.2412844 0.3317588 0.3334210 0.3823080 0.3856584 0.3887127 0.3889335 0.4089262 0.4137127 0.4443841 0.4503274 0.4654567 0.4680118 0.5112159 0.5124474 0.5298736 0.5307189 0.6204438 0.6210502 0.6584758 0.6614562 0.8653037 0.8671629 0.8822985 0.8825869 0.8927635 0.8941801 0.8977307 0.8990021 0.9073431 0.9080203 0.9190689 0.9195749 0.9235916 0.9249078 0.9343595 0.9381253 0.9917236 0.9926093 1.0416208 1.0457179 1.0953772 1.1003463 1.1205944 1.1254328 1.1878202 1.1942789 1.2735266 1.2771387 1.3179356 1.3330952 1.3773998 1.3848755 1.4658685 1.4741467 1.5873301 1.5947794 1.6258798 1.6337302 1.7150749 1.7179198 1.7445405 1.7575157 1.8367701 1.8450361 1.9046800 1.9118964 1.9728109 1.9825051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1732.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 855.563 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.234 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.48148 0.25000 585 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186495 -3.3184447 -3.3140680 -3.3138642 -3.3045048 -3.3044595 -1.6759065 -1.6751906 -0.7785717 -0.7761036 -0.5088317 -0.5056811 -0.4902546 -0.4878483 -0.3661248 -0.3616382 -0.1323012 -0.1263012 0.2374887 0.2389932 0.3352094 0.3369698 0.3787328 0.3823520 0.3907336 0.3923314 0.4093730 0.4141498 0.4441823 0.4511432 0.4648645 0.4674571 0.5120610 0.5130834 0.5300596 0.5310984 0.6188282 0.6189613 0.6573788 0.6605458 0.8669375 0.8688454 0.8829487 0.8835612 0.8921751 0.8933721 0.8996587 0.9007277 0.9078468 0.9087067 0.9189774 0.9195466 0.9232229 0.9247392 0.9377459 0.9422326 0.9938067 0.9956715 1.0366232 1.0388313 1.0950593 1.0990442 1.1234871 1.1283008 1.1754943 1.1812105 1.2770786 1.2810243 1.3051169 1.3225727 1.3797278 1.3887365 1.4746960 1.4847006 1.6053103 1.6063854 1.6379592 1.6475335 1.7187525 1.7207768 1.7427181 1.7529280 1.8360656 1.8429915 1.8875524 1.8972613 1.9529855 1.9649737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1589.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1059.861 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.424 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.25926 0.48148 0.33333 586 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186492 -3.3184440 -3.3140673 -3.3138642 -3.3045046 -3.3044593 -1.6759064 -1.6751908 -0.7785736 -0.7761048 -0.5089351 -0.5057435 -0.4901426 -0.4877523 -0.3661522 -0.3616769 -0.1321187 -0.1261599 0.2349711 0.2367841 0.3384453 0.3410877 0.3750748 0.3784050 0.3937883 0.3962135 0.4090460 0.4138825 0.4438467 0.4522314 0.4641004 0.4670103 0.5129530 0.5136797 0.5302843 0.5315048 0.6167659 0.6171289 0.6563869 0.6596456 0.8686686 0.8703771 0.8830149 0.8840606 0.8917587 0.8924955 0.9011765 0.9018889 0.9087217 0.9095027 0.9192913 0.9196662 0.9224605 0.9241669 0.9425185 0.9477627 0.9957696 0.9989972 1.0283725 1.0306789 1.0959395 1.0990091 1.1276906 1.1323248 1.1627991 1.1675077 1.2791782 1.2834001 1.2963679 1.3141616 1.3804365 1.3902066 1.4810604 1.4944671 1.6196918 1.6271976 1.6537504 1.6609612 1.7228514 1.7276492 1.7377713 1.7452664 1.8359116 1.8398123 1.8695490 1.8815468 1.9358795 1.9482369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1031.247 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.858 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.25926 0.48148 0.41667 587 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3186493 -3.3184448 -3.3140677 -3.3138646 -3.3045056 -3.3044597 -1.6759064 -1.6751909 -0.7785758 -0.7761062 -0.5090100 -0.5057894 -0.4900613 -0.4876828 -0.3661731 -0.3617057 -0.1319850 -0.1260569 0.2332274 0.2352199 0.3409460 0.3444544 0.3723111 0.3751113 0.3967489 0.3994845 0.4081357 0.4130059 0.4435357 0.4532261 0.4633793 0.4667501 0.5136754 0.5140507 0.5304710 0.5318241 0.6150890 0.6158201 0.6557129 0.6589992 0.8700102 0.8713227 0.8827887 0.8841121 0.8913237 0.8917882 0.9019759 0.9024617 0.9090560 0.9098312 0.9195222 0.9200922 0.9217160 0.9237252 0.9474110 0.9532590 0.9976964 1.0016503 1.0197212 1.0228028 1.0972525 1.1006384 1.1327436 1.1372639 1.1515300 1.1552006 1.2793403 1.2841133 1.2924422 1.3088662 1.3806037 1.3905918 1.4846342 1.5007429 1.6312791 1.6452985 1.6695537 1.6725653 1.7238785 1.7291189 1.7355243 1.7411485 1.8331432 1.8346150 1.8564058 1.8716826 1.9248732 1.9337256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 938.499 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.25926 0.48148 0.50000 588 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3186495 -3.3184445 -3.3140678 -3.3138648 -3.3045052 -3.3044598 -1.6759063 -1.6751909 -0.7785765 -0.7761071 -0.5090370 -0.5058059 -0.4900317 -0.4876575 -0.3661806 -0.3617163 -0.1319360 -0.1260191 0.2326074 0.2346587 0.3419320 0.3457946 0.3712881 0.3737442 0.3981634 0.4007916 0.4075963 0.4124162 0.4434109 0.4536434 0.4630672 0.4666697 0.5140630 0.5140695 0.5305511 0.5319468 0.6144638 0.6153329 0.6554805 0.6587719 0.8706325 0.8717154 0.8826911 0.8840719 0.8913947 0.8915710 0.9022809 0.9026597 0.9092375 0.9099951 0.9196662 0.9207018 0.9210297 0.9235721 0.9497448 0.9557499 0.9991052 1.0023797 1.0163546 1.0187014 1.0979158 1.1017290 1.1367058 1.1425346 1.1444269 1.1479554 1.2789068 1.2842023 1.2916676 1.3070744 1.3806351 1.3906535 1.4857809 1.5028420 1.6354797 1.6532568 1.6729756 1.6829706 1.7197261 1.7234606 1.7389969 1.7437837 1.8287333 1.8319088 1.8529242 1.8694571 1.9220545 1.9265865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4513.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1592.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1069.834 Mflops Seclr4(Backtransform (CPU)) : 0.100 232.040 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.29630 0.29630 0.00000 589 MATRIX SIZE 1027 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3191879 -3.3173626 -3.3151264 -3.3133081 -3.3046890 -3.3042846 -1.6798714 -1.6734982 -0.7809308 -0.7572108 -0.5208200 -0.4990658 -0.4923832 -0.4778409 -0.3880330 -0.3474120 -0.1634470 -0.1117510 0.2562906 0.2638753 0.3134832 0.3389076 0.3648966 0.3727102 0.3782683 0.3919833 0.3932640 0.4184053 0.4195615 0.4451811 0.4725273 0.4964493 0.5021459 0.5155713 0.5347163 0.5524808 0.6301920 0.6328303 0.6599902 0.6790199 0.8631683 0.8718426 0.8724616 0.8828336 0.8876716 0.8917924 0.8997539 0.9032772 0.9041145 0.9110158 0.9112483 0.9151796 0.9230898 0.9282278 0.9286830 0.9386246 0.9888106 1.0259601 1.0499995 1.0689491 1.0765370 1.0874888 1.0946337 1.1117171 1.2122851 1.2187422 1.2385619 1.2815947 1.3004827 1.3232578 1.3341693 1.3628981 1.3889431 1.4500476 1.5245992 1.5358613 1.6466905 1.6794717 1.7347077 1.7561655 1.7713909 1.8287877 1.8783388 1.9005032 1.9075906 1.9313615 1.9609415 1.9804656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1166.626 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.897 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.29630 0.29630 0.08333 590 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191881 -3.3173627 -3.3151265 -3.3133070 -3.3046884 -3.3042824 -1.6798708 -1.6734985 -0.7809310 -0.7572095 -0.5208908 -0.4989767 -0.4923936 -0.4778423 -0.3880202 -0.3474293 -0.1633959 -0.1117754 0.2553084 0.2640610 0.3148272 0.3380055 0.3640398 0.3734821 0.3775747 0.3918537 0.3947513 0.4168670 0.4211145 0.4451841 0.4723108 0.4965128 0.5023437 0.5155168 0.5347217 0.5525184 0.6301566 0.6330446 0.6592573 0.6794483 0.8611520 0.8722342 0.8748785 0.8827078 0.8881386 0.8918930 0.8999199 0.9035541 0.9041108 0.9099586 0.9113917 0.9167467 0.9219531 0.9288259 0.9288622 0.9402789 0.9906966 1.0259357 1.0450573 1.0664870 1.0794313 1.0899469 1.0944711 1.1124528 1.2053367 1.2257949 1.2360060 1.2598441 1.3074255 1.3334133 1.3363574 1.3659775 1.3891741 1.4462080 1.5221849 1.5457867 1.6482285 1.6831804 1.7358080 1.7564238 1.7705125 1.8258643 1.8774685 1.9026250 1.9078328 1.9305587 1.9486459 1.9864569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1028.208 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.29630 0.29630 0.16667 591 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191876 -3.3173615 -3.3151242 -3.3133066 -3.3046876 -3.3042821 -1.6798700 -1.6734992 -0.7809324 -0.7572062 -0.5210814 -0.4987378 -0.4924225 -0.4778462 -0.3879842 -0.3474756 -0.1632567 -0.1118427 0.2528452 0.2645765 0.3178261 0.3364284 0.3617016 0.3751752 0.3764052 0.3914328 0.3980838 0.4148093 0.4233157 0.4451479 0.4717164 0.4966576 0.5029241 0.5153552 0.5347056 0.5525579 0.6300817 0.6336070 0.6575566 0.6802914 0.8584337 0.8735772 0.8780098 0.8830566 0.8889923 0.8916679 0.9001605 0.9033369 0.9044131 0.9078534 0.9123582 0.9189416 0.9201511 0.9288599 0.9289849 0.9442236 0.9959685 1.0259630 1.0343221 1.0620793 1.0824191 1.0941339 1.0961235 1.1144271 1.1965272 1.2284212 1.2307829 1.2349231 1.3133680 1.3313920 1.3459636 1.3804735 1.3896769 1.4437710 1.5159842 1.5679497 1.6528084 1.6930139 1.7387124 1.7574555 1.7685505 1.8182990 1.8747562 1.9056142 1.9080296 1.9271086 1.9336328 1.9854543 1.9854721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 945.661 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.976 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.29630 0.29630 0.25000 592 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191874 -3.3173613 -3.3151240 -3.3133071 -3.3046878 -3.3042815 -1.6798689 -1.6735004 -0.7809343 -0.7572029 -0.5213360 -0.4984167 -0.4924617 -0.4778529 -0.3879362 -0.3475405 -0.1630656 -0.1119361 0.2498863 0.2652975 0.3197561 0.3368928 0.3586161 0.3755753 0.3767511 0.3905217 0.4017470 0.4128531 0.4257569 0.4450104 0.4708909 0.4968433 0.5037770 0.5151281 0.5346736 0.5525113 0.6300136 0.6343338 0.6557559 0.6808546 0.8570331 0.8749469 0.8776517 0.8860602 0.8898736 0.8908836 0.9006729 0.9030158 0.9044571 0.9058784 0.9137843 0.9188575 0.9209531 0.9285347 0.9289548 0.9491880 1.0027808 1.0229949 1.0258116 1.0582034 1.0814517 1.0938360 1.1045044 1.1170906 1.1884520 1.2010081 1.2227184 1.2433219 1.3189376 1.3287230 1.3446908 1.3901219 1.3907726 1.4591593 1.5082023 1.5886665 1.6629975 1.7060654 1.7429263 1.7600249 1.7671504 1.8094301 1.8691037 1.8994641 1.9072787 1.9189031 1.9352436 1.9578380 1.9730418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 935.730 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.225 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.29630 0.29630 0.33333 593 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191875 -3.3173618 -3.3151238 -3.3133068 -3.3046888 -3.3042828 -1.6798678 -1.6735015 -0.7809368 -0.7571987 -0.5215840 -0.4981026 -0.4925005 -0.4778601 -0.3878884 -0.3476048 -0.1628731 -0.1120320 0.2472742 0.2660425 0.3191957 0.3404180 0.3556986 0.3751120 0.3777445 0.3889700 0.4048726 0.4113748 0.4281648 0.4447348 0.4700480 0.4970148 0.5046923 0.5149025 0.5346524 0.5523249 0.6299747 0.6350267 0.6544195 0.6808916 0.8571914 0.8760322 0.8766351 0.8888020 0.8898346 0.8907281 0.9005629 0.9026132 0.9042784 0.9046164 0.9148988 0.9189367 0.9229055 0.9280960 0.9286399 0.9538578 1.0033895 1.0198553 1.0256435 1.0560454 1.0767793 1.0937272 1.1133099 1.1198539 1.1770649 1.1818023 1.2166106 1.2502109 1.3236848 1.3261686 1.3406713 1.3903233 1.3907094 1.4901486 1.5010519 1.5938546 1.6839830 1.7196642 1.7466062 1.7650882 1.7673405 1.8035358 1.8561433 1.8908600 1.9057530 1.9075714 1.9307271 1.9473358 1.9542233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 853.032 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.872 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.29630 0.29630 0.41667 594 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191887 -3.3173621 -3.3151222 -3.3133068 -3.3046889 -3.3042819 -1.6798670 -1.6735024 -0.7809363 -0.7571971 -0.5217623 -0.4978750 -0.4925292 -0.4778658 -0.3878542 -0.3476525 -0.1627312 -0.1121028 0.2455327 0.2666034 0.3179193 0.3443562 0.3536667 0.3748831 0.3782201 0.3871948 0.4069554 0.4105513 0.4300302 0.4444096 0.4694131 0.4971568 0.5054251 0.5147394 0.5346336 0.5520905 0.6299620 0.6355277 0.6536978 0.6806334 0.8582156 0.8743732 0.8781330 0.8882154 0.8910596 0.8915038 0.9010242 0.9025331 0.9033111 0.9048238 0.9150299 0.9213270 0.9240873 0.9274295 0.9283700 0.9569639 0.9970435 1.0253728 1.0255164 1.0566552 1.0702112 1.0935932 1.1216332 1.1219885 1.1590923 1.1773200 1.2127659 1.2547651 1.3243247 1.3274987 1.3363831 1.3890729 1.3903404 1.4960940 1.5244120 1.5809979 1.7097101 1.7317855 1.7467343 1.7657722 1.7771801 1.8039399 1.8311132 1.8895427 1.8909519 1.9077427 1.9152534 1.9349024 1.9593259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1679.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 726.378 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.522 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.29630 0.29630 0.50000 595 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3191887 -3.3173621 -3.3151218 -3.3133067 -3.3046876 -3.3042817 -1.6798666 -1.6735027 -0.7809366 -0.7571960 -0.5218264 -0.4977926 -0.4925396 -0.4778677 -0.3878414 -0.3476696 -0.1626791 -0.1121289 0.2449262 0.2668124 0.3173660 0.3460297 0.3529424 0.3748163 0.3783635 0.3863552 0.4076833 0.4103028 0.4307492 0.4442543 0.4691790 0.4972031 0.5057061 0.5146806 0.5346331 0.5519853 0.6299583 0.6357112 0.6534848 0.6804913 0.8588468 0.8736578 0.8788946 0.8876572 0.8915080 0.8919069 0.9013132 0.9026299 0.9029831 0.9050459 0.9149556 0.9226088 0.9247080 0.9272384 0.9281165 0.9579981 0.9943399 1.0254681 1.0281062 1.0588211 1.0655879 1.0935808 1.1228070 1.1261652 1.1511426 1.1757114 1.2114614 1.2563866 1.3236638 1.3297805 1.3337602 1.3884067 1.3903408 1.4943537 1.5536137 1.5586305 1.7218361 1.7406776 1.7422411 1.7647333 1.7987906 1.8005901 1.8071119 1.8838186 1.8921270 1.9078229 1.9110645 1.9251722 1.9645828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1621.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 787.227 Mflops Seclr4(Backtransform (CPU)) : 0.110 213.759 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.29630 0.33333 0.00000 596 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192065 -3.3176781 -3.3148205 -3.3132995 -3.3046551 -3.3043164 -1.6788538 -1.6735065 -0.7821011 -0.7627808 -0.5200123 -0.4996908 -0.4942487 -0.4797164 -0.3814185 -0.3478367 -0.1564170 -0.1123058 0.2504991 0.2562723 0.3147501 0.3378095 0.3686146 0.3786610 0.3828248 0.3947466 0.3993220 0.4188537 0.4203836 0.4483804 0.4720578 0.4914488 0.5004834 0.5149805 0.5348178 0.5465399 0.6240388 0.6296735 0.6507490 0.6717229 0.8640386 0.8704496 0.8741772 0.8829253 0.8880311 0.8923789 0.9001122 0.9031146 0.9042246 0.9101106 0.9130889 0.9165413 0.9225420 0.9275180 0.9316827 0.9349125 0.9925744 1.0195646 1.0533423 1.0604912 1.0844852 1.0958686 1.0973928 1.1208290 1.2171397 1.2186077 1.2472485 1.2755837 1.3072665 1.3354457 1.3493816 1.3699903 1.3980465 1.4545598 1.5276848 1.5455338 1.6513836 1.6627046 1.7374342 1.7586947 1.7771158 1.8426806 1.8485658 1.8670255 1.9031298 1.9341412 1.9662924 1.9765553 1.9846176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 842.180 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.271 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.29630 0.33333 0.08333 597 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192064 -3.3176781 -3.3148199 -3.3132990 -3.3046548 -3.3043142 -1.6788533 -1.6735069 -0.7821012 -0.7627800 -0.5200762 -0.4996161 -0.4942582 -0.4797137 -0.3814047 -0.3478505 -0.1563668 -0.1123186 0.2494362 0.2564041 0.3160928 0.3370884 0.3677288 0.3794956 0.3825956 0.3948842 0.3998790 0.4174290 0.4220786 0.4483623 0.4718292 0.4915330 0.5006452 0.5149163 0.5348224 0.5466245 0.6242156 0.6296244 0.6499097 0.6719423 0.8620566 0.8726132 0.8754075 0.8827412 0.8883564 0.8925700 0.9002426 0.9032095 0.9044738 0.9104555 0.9118319 0.9178679 0.9220867 0.9278141 0.9310564 0.9372117 0.9941512 1.0191591 1.0476150 1.0618889 1.0843779 1.0969247 1.0987319 1.1211219 1.2114191 1.2215023 1.2480334 1.2625370 1.3080750 1.3418011 1.3483230 1.3767507 1.3985800 1.4524995 1.5240364 1.5549366 1.6529000 1.6680442 1.7382107 1.7587679 1.7763082 1.8388887 1.8475409 1.8677474 1.9027146 1.9334491 1.9557104 1.9805483 1.9865842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 772.878 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.582 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.29630 0.33333 0.16667 598 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192062 -3.3176777 -3.3148199 -3.3132984 -3.3046534 -3.3043139 -1.6788526 -1.6735074 -0.7821024 -0.7627771 -0.5202486 -0.4994166 -0.4942851 -0.4797059 -0.3813672 -0.3478877 -0.1562299 -0.1123547 0.2467889 0.2567125 0.3189799 0.3360874 0.3654374 0.3809142 0.3827423 0.3942495 0.4019203 0.4157676 0.4245627 0.4482896 0.4711986 0.4917304 0.5010942 0.5147440 0.5348199 0.5468050 0.6247046 0.6294589 0.6478501 0.6723095 0.8598850 0.8742428 0.8787324 0.8826232 0.8894130 0.8924138 0.9003570 0.9035131 0.9044546 0.9096781 0.9116095 0.9194400 0.9212679 0.9279143 0.9303399 0.9418281 0.9985851 1.0179317 1.0371765 1.0611060 1.0843088 1.0973767 1.1037664 1.1219368 1.2040705 1.2205406 1.2370355 1.2519101 1.3116081 1.3444279 1.3465255 1.3913260 1.4005012 1.4548788 1.5151941 1.5769588 1.6572087 1.6818517 1.7403760 1.7588602 1.7743555 1.8290545 1.8450953 1.8690388 1.8986995 1.9292715 1.9477551 1.9778773 1.9839212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 716.016 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.29630 0.33333 0.25000 599 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192061 -3.3176763 -3.3148192 -3.3132983 -3.3046540 -3.3043133 -1.6788517 -1.6735084 -0.7821046 -0.7627731 -0.5204785 -0.4991496 -0.4943210 -0.4796963 -0.3813159 -0.3479382 -0.1560419 -0.1124056 0.2436068 0.2570896 0.3205108 0.3375784 0.3625659 0.3810446 0.3843506 0.3923801 0.4048729 0.4145099 0.4271584 0.4481373 0.4703296 0.4920077 0.5017762 0.5145028 0.5348108 0.5469333 0.6253814 0.6291907 0.6454729 0.6723881 0.8593936 0.8753751 0.8788220 0.8857978 0.8902589 0.8921388 0.9004567 0.9036228 0.9047047 0.9078789 0.9135590 0.9193703 0.9224431 0.9278627 0.9299847 0.9474414 1.0043801 1.0153438 1.0270046 1.0587709 1.0822942 1.0977950 1.1106659 1.1231727 1.1958389 1.2129993 1.2170469 1.2570617 1.3160930 1.3413222 1.3445963 1.3965111 1.4034917 1.4746765 1.5049740 1.5998260 1.6656095 1.6997906 1.7438195 1.7594772 1.7727131 1.8178901 1.8403911 1.8701781 1.8897879 1.9208470 1.9504267 1.9628555 1.9693293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1709.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 684.789 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.645 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.29630 0.33333 0.33333 600 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192066 -3.3176762 -3.3148194 -3.3132986 -3.3046537 -3.3043150 -1.6788509 -1.6735094 -0.7821068 -0.7627704 -0.5207035 -0.4988897 -0.4943564 -0.4796872 -0.3812658 -0.3479893 -0.1558527 -0.1124583 0.2407827 0.2574447 0.3196987 0.3420320 0.3599419 0.3808372 0.3857601 0.3897692 0.4076749 0.4137930 0.4295187 0.4478992 0.4694486 0.4922835 0.5025331 0.5142485 0.5348041 0.5469155 0.6260688 0.6288601 0.6434888 0.6720961 0.8603391 0.8756502 0.8782885 0.8890069 0.8905541 0.8915551 0.9002872 0.9034099 0.9047094 0.9063591 0.9152166 0.9196249 0.9240522 0.9276033 0.9295198 0.9529607 1.0036951 1.0159992 1.0214500 1.0567186 1.0772967 1.0984627 1.1183170 1.1246045 1.1827829 1.1983762 1.2132728 1.2621975 1.3201282 1.3377015 1.3415703 1.3964854 1.4039771 1.4935063 1.5090406 1.6088818 1.6829294 1.7176287 1.7481377 1.7608838 1.7733077 1.8100061 1.8307992 1.8711051 1.8812489 1.9096463 1.9341561 1.9478185 1.9648011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1418.491 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.645 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.33333 0.41667 601 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192069 -3.3176764 -3.3148199 -3.3132988 -3.3046547 -3.3043139 -1.6788501 -1.6735102 -0.7821093 -0.7627678 -0.5208651 -0.4987032 -0.4943816 -0.4796808 -0.3812291 -0.3480265 -0.1557134 -0.1124980 0.2388889 0.2576957 0.3184305 0.3465198 0.3581990 0.3805900 0.3865008 0.3873196 0.4095522 0.4135879 0.4312133 0.4476618 0.4687947 0.4924964 0.5031483 0.5140602 0.5347979 0.5467896 0.6266045 0.6285732 0.6422502 0.6716882 0.8619432 0.8743531 0.8790427 0.8898146 0.8910752 0.8914449 0.9007230 0.9032239 0.9046203 0.9055736 0.9155779 0.9214666 0.9256550 0.9271704 0.9290861 0.9570830 0.9966879 1.0194217 1.0214648 1.0558024 1.0713893 1.0991706 1.1243326 1.1273339 1.1675978 1.1929623 1.2108570 1.2658561 1.3231576 1.3344143 1.3391625 1.3957933 1.4039805 1.4881604 1.5423368 1.5985489 1.7046197 1.7318090 1.7521217 1.7663495 1.7752986 1.8080847 1.8133040 1.8719631 1.8768439 1.8991048 1.9114406 1.9325795 1.9723541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1756.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 927.457 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.872 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.29630 0.33333 0.50000 602 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192067 -3.3176764 -3.3148202 -3.3132984 -3.3046534 -3.3043143 -1.6788498 -1.6735104 -0.7821096 -0.7627668 -0.5209233 -0.4986356 -0.4943903 -0.4796781 -0.3812155 -0.3480403 -0.1556622 -0.1125126 0.2382276 0.2577864 0.3179074 0.3483763 0.3576220 0.3804330 0.3862710 0.3867423 0.4101695 0.4136139 0.4318362 0.4475609 0.4685538 0.4925756 0.5033900 0.5139872 0.5348056 0.5467226 0.6268084 0.6284518 0.6418426 0.6715071 0.8627406 0.8736219 0.8795326 0.8895123 0.8914080 0.8918071 0.9008761 0.9033006 0.9044972 0.9055145 0.9155923 0.9225302 0.9268546 0.9270132 0.9287972 0.9585582 0.9936889 1.0188847 1.0239630 1.0557635 1.0685152 1.0994489 1.1253674 1.1307692 1.1605831 1.1914283 1.2100511 1.2671742 1.3244960 1.3328417 1.3382997 1.3954755 1.4039981 1.4860279 1.5687784 1.5795390 1.7139221 1.7379829 1.7526684 1.7749919 1.7821639 1.7923554 1.8099056 1.8725962 1.8751846 1.8954437 1.9032780 1.9249057 1.9759016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1658.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 740.808 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.907 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.29630 0.37037 0.00000 603 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191840 -3.3179733 -3.3145345 -3.3133297 -3.3046178 -3.3043482 -1.6778596 -1.6736163 -0.7828593 -0.7679262 -0.5183551 -0.5004172 -0.4954741 -0.4819149 -0.3754980 -0.3491678 -0.1491941 -0.1136567 0.2453766 0.2493158 0.3169480 0.3362244 0.3723649 0.3845560 0.3871713 0.3970664 0.4024198 0.4192658 0.4241211 0.4513349 0.4706047 0.4852208 0.5008508 0.5146230 0.5346145 0.5403988 0.6170056 0.6270491 0.6453427 0.6654162 0.8647575 0.8690398 0.8763440 0.8829568 0.8891546 0.8933587 0.9002018 0.9019344 0.9052774 0.9096997 0.9150140 0.9181887 0.9227155 0.9271304 0.9321188 0.9345453 0.9955897 1.0108227 1.0511212 1.0576014 1.0898032 1.1002066 1.1046568 1.1288958 1.2100705 1.2202886 1.2607059 1.2707112 1.3158893 1.3432151 1.3633559 1.3807830 1.4107205 1.4659104 1.5324309 1.5553390 1.6419637 1.6511718 1.7259779 1.7742766 1.7815141 1.8149348 1.8213833 1.8560864 1.9058463 1.9309194 1.9696648 1.9740272 1.9819041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1556.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 639.132 Mflops Seclr4(Backtransform (CPU)) : 0.100 233.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 3.1 K= 0.29630 0.37037 0.08333 604 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191842 -3.3179734 -3.3145340 -3.3133304 -3.3046189 -3.3043487 -1.6778595 -1.6736166 -0.7828599 -0.7679255 -0.5184113 -0.5003692 -0.4954730 -0.4819082 -0.3754856 -0.3491775 -0.1491448 -0.1136566 0.2442642 0.2493736 0.3182309 0.3357566 0.3715248 0.3850796 0.3877082 0.3968225 0.4025559 0.4190005 0.4249906 0.4512873 0.4704123 0.4852392 0.5010069 0.5145772 0.5346071 0.5405120 0.6171244 0.6267346 0.6446555 0.6654561 0.8630492 0.8711780 0.8774028 0.8826227 0.8892520 0.8931868 0.9001695 0.9021859 0.9051232 0.9098695 0.9139174 0.9189167 0.9222938 0.9270919 0.9311306 0.9364899 0.9969298 1.0102743 1.0479290 1.0569690 1.0894797 1.1004184 1.1061821 1.1291812 1.2076032 1.2189045 1.2622273 1.2648662 1.3108751 1.3483343 1.3605795 1.3877850 1.4119042 1.4658268 1.5278124 1.5638449 1.6479780 1.6534693 1.7271811 1.7736993 1.7809787 1.8120293 1.8221756 1.8544394 1.9015743 1.9294363 1.9659827 1.9734626 1.9843453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 644.407 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.37037 0.16667 605 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191843 -3.3179726 -3.3145342 -3.3133292 -3.3046170 -3.3043482 -1.6778589 -1.6736170 -0.7828612 -0.7679231 -0.5185625 -0.5002409 -0.4954677 -0.4818887 -0.3754515 -0.3492030 -0.1490083 -0.1136566 0.2415609 0.2493692 0.3209699 0.3353929 0.3693913 0.3856261 0.3897102 0.3954821 0.4035928 0.4186445 0.4269054 0.4511773 0.4698941 0.4852878 0.5014760 0.5144505 0.5346277 0.5407993 0.6174450 0.6257939 0.6430096 0.6654409 0.8616836 0.8735372 0.8804523 0.8823305 0.8900874 0.8934467 0.9000074 0.9028158 0.9053935 0.9105587 0.9125844 0.9198440 0.9225745 0.9273061 0.9305956 0.9407480 1.0006772 1.0087630 1.0397437 1.0550675 1.0888515 1.1000995 1.1105178 1.1300697 1.2015901 1.2147094 1.2491476 1.2664667 1.3085705 1.3514949 1.3555359 1.3986559 1.4163189 1.4717194 1.5176007 1.5848386 1.6562888 1.6665377 1.7307395 1.7724201 1.7800421 1.8052659 1.8230437 1.8499357 1.8916705 1.9248154 1.9607432 1.9720874 1.9831197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1782.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1612.064 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.37037 0.25000 606 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191848 -3.3179724 -3.3145344 -3.3133291 -3.3046176 -3.3043485 -1.6778581 -1.6736178 -0.7828635 -0.7679202 -0.5187649 -0.5000737 -0.4954568 -0.4818633 -0.3754047 -0.3492385 -0.1488215 -0.1136586 0.2383223 0.2492296 0.3223944 0.3375791 0.3667684 0.3856294 0.3922199 0.3931167 0.4057053 0.4185534 0.4288945 0.4510654 0.4691903 0.4853629 0.5021790 0.5142513 0.5346460 0.5410956 0.6178748 0.6243097 0.6411998 0.6651605 0.8618224 0.8747027 0.8804359 0.8854137 0.8904578 0.8933001 0.9000137 0.9033472 0.9054921 0.9096686 0.9133471 0.9196926 0.9238758 0.9271529 0.9300312 0.9463471 1.0049067 1.0071024 1.0292499 1.0522301 1.0870770 1.0993007 1.1167054 1.1314026 1.1935254 1.2080176 1.2327621 1.2715777 1.3105814 1.3497571 1.3506416 1.4031886 1.4205567 1.4885787 1.5098569 1.6086622 1.6643604 1.6874269 1.7358387 1.7711894 1.7787144 1.7970587 1.8225462 1.8438372 1.8794009 1.9174758 1.9522145 1.9632998 1.9797954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1704.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 871.706 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.566 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.29630 0.37037 0.33333 607 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191846 -3.3179718 -3.3145342 -3.3133292 -3.3046173 -3.3043491 -1.6778575 -1.6736186 -0.7828660 -0.7679170 -0.5189624 -0.4999163 -0.4954414 -0.4818379 -0.3753578 -0.3492740 -0.1486330 -0.1136617 0.2354323 0.2490260 0.3218208 0.3423109 0.3644304 0.3848086 0.3908602 0.3940955 0.4081808 0.4188219 0.4303357 0.4510449 0.4684912 0.4854565 0.5029723 0.5140351 0.5346719 0.5412690 0.6182991 0.6226395 0.6398025 0.6646727 0.8632982 0.8751269 0.8798909 0.8885380 0.8908677 0.8926373 0.9004063 0.9035600 0.9058321 0.9085719 0.9150694 0.9203035 0.9255141 0.9275417 0.9298668 0.9525140 1.0011120 1.0123855 1.0199768 1.0488691 1.0833428 1.0993928 1.1239400 1.1328492 1.1829549 1.2009144 1.2222397 1.2762512 1.3135439 1.3453883 1.3473455 1.4049160 1.4215592 1.4902714 1.5287556 1.6218343 1.6791283 1.7083518 1.7412896 1.7711106 1.7776591 1.7915664 1.8190335 1.8384134 1.8682997 1.9087698 1.9365824 1.9426578 1.9825829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 645.753 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.37037 0.41667 608 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191841 -3.3179717 -3.3145344 -3.3133295 -3.3046181 -3.3043479 -1.6778569 -1.6736192 -0.7828673 -0.7679147 -0.5191046 -0.4998065 -0.4954264 -0.4818194 -0.3753239 -0.3492997 -0.1484942 -0.1136650 0.2334838 0.2488498 0.3209020 0.3467601 0.3629519 0.3830577 0.3898767 0.3949851 0.4100719 0.4193520 0.4310103 0.4511178 0.4679784 0.4855437 0.5036235 0.5138561 0.5346941 0.5412972 0.6186090 0.6213305 0.6389898 0.6642040 0.8651946 0.8744200 0.8799575 0.8900271 0.8912782 0.8918433 0.9009308 0.9036672 0.9063571 0.9075241 0.9157883 0.9216164 0.9263823 0.9284611 0.9299914 0.9575566 0.9957682 1.0145284 1.0172682 1.0455298 1.0795642 1.1001121 1.1312032 1.1340151 1.1713373 1.1965749 1.2172040 1.2794572 1.3158673 1.3419815 1.3448394 1.4059432 1.4213110 1.4848886 1.5591216 1.6164199 1.6980476 1.7244555 1.7485593 1.7702255 1.7778670 1.7900563 1.8120560 1.8356277 1.8596819 1.9011394 1.9152111 1.9286772 1.9845916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8739.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2621.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1118.690 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.110 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.37037 0.50000 609 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191852 -3.3179722 -3.3145348 -3.3133294 -3.3046171 -3.3043486 -1.6778567 -1.6736194 -0.7828678 -0.7679143 -0.5191561 -0.4997679 -0.4954205 -0.4818125 -0.3753121 -0.3493095 -0.1484435 -0.1136666 0.2327991 0.2487803 0.3205247 0.3485581 0.3625011 0.3820647 0.3896845 0.3952311 0.4107418 0.4196586 0.4311527 0.4511636 0.4677884 0.4855772 0.5038754 0.5137838 0.5347099 0.5412840 0.6187213 0.6208352 0.6387232 0.6640125 0.8661131 0.8738078 0.8801081 0.8903235 0.8913654 0.8916315 0.9010080 0.9035188 0.9067865 0.9068288 0.9156854 0.9222180 0.9263438 0.9289208 0.9304503 0.9594809 0.9932971 1.0128446 1.0192003 1.0439643 1.0780167 1.1004964 1.1342981 1.1351286 1.1655577 1.1952371 1.2156893 1.2805812 1.3167356 1.3406937 1.3439156 1.4063208 1.4210954 1.4828130 1.5783676 1.6052562 1.7060419 1.7306617 1.7564282 1.7679874 1.7807882 1.7846919 1.8095357 1.8349422 1.8560591 1.8980576 1.9061609 1.9230395 1.9848743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 638.715 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.323 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.40741 0.00000 610 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191209 -3.3182444 -3.3142713 -3.3133992 -3.3045803 -3.3043839 -1.6769214 -1.6738443 -0.7830616 -0.7724616 -0.5160564 -0.5020373 -0.4953455 -0.4843640 -0.3701973 -0.3512803 -0.1420470 -0.1159558 0.2412172 0.2436138 0.3196468 0.3340787 0.3764878 0.3896274 0.3908859 0.3984330 0.4028564 0.4189463 0.4312580 0.4540850 0.4681139 0.4791979 0.5020965 0.5143459 0.5338524 0.5347280 0.6121084 0.6217571 0.6444555 0.6600853 0.8654659 0.8680407 0.8782170 0.8826135 0.8910888 0.8942935 0.8999090 0.9008659 0.9062465 0.9092822 0.9169315 0.9199907 0.9234212 0.9268027 0.9300132 0.9362349 0.9957984 1.0025174 1.0460325 1.0602031 1.0930954 1.1016770 1.1131546 1.1344766 1.2041534 1.2203695 1.2671094 1.2677367 1.3275068 1.3494846 1.3725102 1.3895971 1.4297152 1.4792075 1.5423424 1.5639530 1.6257456 1.6456187 1.7170012 1.7547205 1.7786673 1.7911409 1.8053151 1.8579013 1.9072741 1.9217601 1.9691657 1.9795781 1.9991923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 655.067 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.445 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.40741 0.08333 611 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191216 -3.3182445 -3.3142723 -3.3133994 -3.3045797 -3.3043852 -1.6769213 -1.6738445 -0.7830626 -0.7724614 -0.5161043 -0.5020219 -0.4953269 -0.4843526 -0.3701876 -0.3512860 -0.1419980 -0.1159423 0.2401249 0.2435435 0.3208260 0.3339311 0.3756844 0.3895565 0.3922121 0.3975436 0.4032125 0.4194412 0.4315624 0.4539908 0.4680077 0.4790985 0.5022872 0.5143578 0.5338548 0.5348387 0.6120890 0.6211549 0.6440209 0.6600038 0.8642237 0.8699090 0.8790135 0.8824911 0.8910470 0.8942840 0.8994165 0.9010226 0.9060435 0.9094044 0.9159985 0.9202259 0.9234073 0.9266443 0.9297750 0.9371977 0.9968497 1.0022103 1.0447105 1.0576190 1.0929105 1.1020030 1.1139754 1.1348419 1.2016239 1.2179646 1.2666829 1.2691586 1.3185719 1.3536471 1.3706063 1.3942995 1.4317186 1.4801224 1.5383586 1.5714298 1.6326749 1.6479503 1.7185653 1.7545414 1.7781018 1.7902463 1.8044628 1.8565964 1.9018407 1.9199817 1.9658678 1.9800289 1.9985131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2621.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1101.073 Mflops Seclr4(Backtransform (CPU)) : 0.070 328.110 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.40741 0.16667 612 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191220 -3.3182441 -3.3142713 -3.3133990 -3.3045796 -3.3043848 -1.6769209 -1.6738449 -0.7830633 -0.7724595 -0.5162322 -0.5019808 -0.4952742 -0.4843218 -0.3701597 -0.3513008 -0.1418626 -0.1159053 0.2375221 0.2431106 0.3234040 0.3342487 0.3736434 0.3895114 0.3945399 0.3962178 0.4041850 0.4205603 0.4322841 0.4538063 0.4677220 0.4788426 0.5028469 0.5143907 0.5338768 0.5351490 0.6120404 0.6194510 0.6429923 0.6597234 0.8636180 0.8722302 0.8816208 0.8823081 0.8911386 0.8946943 0.8992277 0.9022689 0.9061486 0.9100700 0.9149873 0.9204811 0.9242214 0.9268860 0.9296486 0.9405009 0.9994557 1.0018269 1.0399882 1.0517702 1.0926847 1.1016803 1.1169642 1.1361586 1.1954368 1.2115407 1.2623356 1.2735288 1.3084324 1.3545795 1.3668271 1.4019363 1.4369887 1.4856504 1.5315425 1.5907100 1.6474811 1.6565738 1.7230758 1.7541919 1.7760600 1.7883184 1.8025991 1.8527020 1.8890672 1.9153267 1.9585908 1.9741227 1.9970742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1681.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1463.285 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.976 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.40741 0.25000 613 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191221 -3.3182435 -3.3142713 -3.3133985 -3.3045794 -3.3043848 -1.6769203 -1.6738454 -0.7830648 -0.7724572 -0.5164039 -0.5019300 -0.4952000 -0.4842802 -0.3701218 -0.3513210 -0.1416767 -0.1158557 0.2343931 0.2423555 0.3249979 0.3368279 0.3711283 0.3882417 0.3935880 0.3994320 0.4055398 0.4218863 0.4328243 0.4537676 0.4673298 0.4784847 0.5036925 0.5143852 0.5339208 0.5355306 0.6119481 0.6169718 0.6418468 0.6592191 0.8644167 0.8737299 0.8816999 0.8849312 0.8912878 0.8946133 0.8997182 0.9032731 0.9065540 0.9106240 0.9146067 0.9204406 0.9253057 0.9270482 0.9297971 0.9455477 0.9993677 1.0046792 1.0308909 1.0457575 1.0920364 1.1000796 1.1222593 1.1384209 1.1879426 1.2022942 1.2537541 1.2785746 1.3053841 1.3512184 1.3628304 1.4058598 1.4412599 1.4943277 1.5330514 1.6144479 1.6593154 1.6757537 1.7290298 1.7536415 1.7728898 1.7866821 1.8002931 1.8460426 1.8739609 1.9086865 1.9455428 1.9621331 1.9937351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3815.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1661.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 663.640 Mflops Seclr4(Backtransform (CPU)) : 0.120 189.144 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.29630 0.40741 0.33333 614 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191213 -3.3182431 -3.3142706 -3.3133984 -3.3045794 -3.3043844 -1.6769198 -1.6738459 -0.7830665 -0.7724550 -0.5165718 -0.5018854 -0.4951234 -0.4842385 -0.3700837 -0.3513410 -0.1414896 -0.1158069 0.2315705 0.2415355 0.3250430 0.3413234 0.3688826 0.3851948 0.3939139 0.4020604 0.4074691 0.4234820 0.4324555 0.4540700 0.4669338 0.4781195 0.5046469 0.5143310 0.5339691 0.5358491 0.6118292 0.6143620 0.6409366 0.6586167 0.8662093 0.8744315 0.8812260 0.8873675 0.8914260 0.8937430 0.9010321 0.9036709 0.9071099 0.9101885 0.9154497 0.9210825 0.9257899 0.9277737 0.9313832 0.9518397 0.9972661 1.0089185 1.0202653 1.0398847 1.0898586 1.0994342 1.1290545 1.1411161 1.1800750 1.1925609 1.2454057 1.2828604 1.3060913 1.3469678 1.3594462 1.4070155 1.4427085 1.4957405 1.5515495 1.6314694 1.6740825 1.6975823 1.7318463 1.7538343 1.7727080 1.7860137 1.7984696 1.8369811 1.8594300 1.9013192 1.9289654 1.9454193 1.9899129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5706.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1771.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1245.144 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.930 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.40741 0.41667 615 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191211 -3.3182431 -3.3142705 -3.3133983 -3.3045791 -3.3043847 -1.6769194 -1.6738464 -0.7830677 -0.7724535 -0.5166928 -0.5018561 -0.4950655 -0.4842082 -0.3700561 -0.3513560 -0.1413517 -0.1157721 0.2296504 0.2409133 0.3247179 0.3453240 0.3674531 0.3822278 0.3946692 0.4029893 0.4095159 0.4256186 0.4308877 0.4545543 0.4666291 0.4778454 0.5054366 0.5142446 0.5340159 0.5360250 0.6117177 0.6123927 0.6403792 0.6581282 0.8681016 0.8743267 0.8810501 0.8886961 0.8916099 0.8926420 0.9018094 0.9037944 0.9077998 0.9095939 0.9161033 0.9221672 0.9257417 0.9279030 0.9344106 0.9575930 0.9945679 1.0098868 1.0144872 1.0344834 1.0873224 1.1000377 1.1360817 1.1434524 1.1716175 1.1859612 1.2400904 1.2856453 1.3072580 1.3438099 1.3572377 1.4071275 1.4428353 1.4938904 1.5753834 1.6336509 1.6925836 1.7152728 1.7290943 1.7568156 1.7755324 1.7873497 1.7978443 1.8270975 1.8470903 1.8950683 1.9157907 1.9273390 1.9881449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 751.039 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.29630 0.40741 0.50000 616 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191216 -3.3182428 -3.3142706 -3.3133991 -3.3045799 -3.3043847 -1.6769193 -1.6738466 -0.7830683 -0.7724531 -0.5167367 -0.5018461 -0.4950444 -0.4841972 -0.3700460 -0.3513617 -0.1413014 -0.1157596 0.2289731 0.2406814 0.3245720 0.3469182 0.3670037 0.3809689 0.3950162 0.4031378 0.4103481 0.4277198 0.4289468 0.4547925 0.4665116 0.4777440 0.5057537 0.5141994 0.5340290 0.5360713 0.6116401 0.6116842 0.6401950 0.6579339 0.8690937 0.8738544 0.8809092 0.8890446 0.8917076 0.8922199 0.9019876 0.9036634 0.9079753 0.9092285 0.9161715 0.9226358 0.9256404 0.9279332 0.9359706 0.9600175 0.9931568 1.0074915 1.0151529 1.0320832 1.0863211 1.1004190 1.1396649 1.1445296 1.1668958 1.1838859 1.2383142 1.2866052 1.3077050 1.3426671 1.3564836 1.4070607 1.4427670 1.4930265 1.5878943 1.6301162 1.7013400 1.7214601 1.7281314 1.7594425 1.7757110 1.7890119 1.7984967 1.8219023 1.8413030 1.8925048 1.9115214 1.9186663 1.9877152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 652.324 Mflops Seclr4(Backtransform (CPU)) : 0.080 284.429 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.29630 0.44444 0.00000 617 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190190 -3.3184884 -3.3140346 -3.3135064 -3.3045413 -3.3044227 -1.6760670 -1.6742021 -0.7825818 -0.7762531 -0.5133243 -0.5044903 -0.4940117 -0.4869571 -0.3654417 -0.3540481 -0.1352489 -0.1192952 0.2383172 0.2395517 0.3225801 0.3314764 0.3810919 0.3930561 0.3935336 0.3956947 0.4060667 0.4174312 0.4395991 0.4559152 0.4653406 0.4736867 0.5042281 0.5132880 0.5308290 0.5325014 0.6095836 0.6161090 0.6460042 0.6556000 0.8659618 0.8673456 0.8794524 0.8819473 0.8930316 0.8951237 0.8989892 0.8992362 0.9067479 0.9085580 0.9188597 0.9210817 0.9253263 0.9265912 0.9284390 0.9360200 0.9932024 0.9958417 1.0467559 1.0597469 1.0955182 1.1015174 1.1211253 1.1360563 1.2031814 1.2172990 1.2663529 1.2680265 1.3394760 1.3537102 1.3792677 1.3930052 1.4522129 1.4851292 1.5613594 1.5716248 1.6176735 1.6328778 1.7113691 1.7276794 1.7474758 1.7698117 1.8258272 1.8551809 1.9087440 1.9138985 1.9727361 1.9825425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1362.864 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.44444 0.08333 618 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190185 -3.3184884 -3.3140336 -3.3135060 -3.3045404 -3.3044226 -1.6760668 -1.6742021 -0.7825816 -0.7762524 -0.5133625 -0.5044951 -0.4939863 -0.4869407 -0.3654336 -0.3540499 -0.1352012 -0.1192687 0.2373397 0.2392880 0.3236065 0.3316778 0.3802875 0.3927067 0.3946571 0.3950592 0.4065902 0.4181658 0.4397371 0.4558014 0.4652966 0.4734752 0.5044636 0.5134251 0.5308927 0.5325111 0.6093792 0.6154451 0.6457115 0.6554491 0.8654514 0.8687684 0.8802211 0.8821417 0.8929794 0.8953448 0.8986116 0.9002425 0.9067878 0.9087279 0.9183346 0.9213243 0.9254868 0.9266620 0.9286345 0.9370240 0.9937757 0.9962493 1.0454410 1.0571357 1.0954995 1.1018921 1.1215603 1.1364041 1.2004118 1.2145268 1.2677067 1.2703489 1.3301991 1.3549314 1.3792592 1.3956213 1.4546786 1.4865379 1.5597610 1.5780044 1.6237055 1.6357654 1.7132254 1.7276455 1.7476235 1.7690268 1.8250140 1.8544877 1.9039228 1.9119069 1.9682179 1.9796483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 857.891 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.29630 0.44444 0.16667 619 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190191 -3.3184878 -3.3140344 -3.3135056 -3.3045407 -3.3044228 -1.6760666 -1.6742024 -0.7825823 -0.7762515 -0.5134662 -0.5045087 -0.4939187 -0.4868982 -0.3654140 -0.3540549 -0.1350700 -0.1191973 0.2349968 0.2383470 0.3259691 0.3326698 0.3781909 0.3907822 0.3944910 0.3978624 0.4077992 0.4198371 0.4399945 0.4556086 0.4651485 0.4728714 0.5051435 0.5137723 0.5310641 0.5325209 0.6088000 0.6135477 0.6449727 0.6550102 0.8656136 0.8707283 0.8819977 0.8823929 0.8924517 0.8954613 0.8988852 0.9014955 0.9068923 0.9092622 0.9174070 0.9210663 0.9256642 0.9267892 0.9293924 0.9394976 0.9946889 0.9978658 1.0410848 1.0502781 1.0955171 1.1018469 1.1234929 1.1378522 1.1935724 1.2072787 1.2705831 1.2752975 1.3157131 1.3516487 1.3778929 1.4000496 1.4603306 1.4914968 1.5590406 1.5950277 1.6369027 1.6451673 1.7184822 1.7276542 1.7480155 1.7665556 1.8232266 1.8519041 1.8912562 1.9061195 1.9572122 1.9689428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.2 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) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1594.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 658.053 Mflops Seclr4(Backtransform (CPU)) : 0.100 225.312 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.29630 0.44444 0.25000 620 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190191 -3.3184870 -3.3140339 -3.3135056 -3.3045401 -3.3044225 -1.6760663 -1.6742027 -0.7825830 -0.7762499 -0.5136055 -0.5045289 -0.4938265 -0.4868402 -0.3653863 -0.3540617 -0.1348900 -0.1190993 0.2321264 0.2369570 0.3279039 0.3353743 0.3755428 0.3871150 0.3958252 0.4016961 0.4090094 0.4216777 0.4399528 0.4557450 0.4648987 0.4719949 0.5061580 0.5142055 0.5313192 0.5325346 0.6079667 0.6108472 0.6441011 0.6543801 0.8669004 0.8724249 0.8824429 0.8842520 0.8921512 0.8948170 0.9003347 0.9029797 0.9074611 0.9101637 0.9169567 0.9210170 0.9255461 0.9268905 0.9316244 0.9439343 0.9950000 1.0008126 1.0328376 1.0417249 1.0955535 1.1004585 1.1278102 1.1410187 1.1852755 1.1974833 1.2716376 1.2804615 1.3051625 1.3453476 1.3755706 1.4017832 1.4650133 1.4990498 1.5651537 1.6176888 1.6500536 1.6623914 1.7232390 1.7305083 1.7491690 1.7627149 1.8211172 1.8472767 1.8749726 1.8979312 1.9405544 1.9553673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1645.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 642.750 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.44444 0.33333 621 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190190 -3.3184866 -3.3140333 -3.3135059 -3.3045405 -3.3044225 -1.6760660 -1.6742030 -0.7825838 -0.7762486 -0.5137419 -0.5045510 -0.4937344 -0.4867826 -0.3653592 -0.3540686 -0.1347091 -0.1190023 0.2294920 0.2355478 0.3288356 0.3392513 0.3731080 0.3833305 0.3976276 0.4054935 0.4097557 0.4233942 0.4391961 0.4565288 0.4645283 0.4710312 0.5072879 0.5145651 0.5315778 0.5325464 0.6070644 0.6080352 0.6433530 0.6537203 0.8686758 0.8734775 0.8822343 0.8859796 0.8918640 0.8936825 0.9017598 0.9035681 0.9082521 0.9106437 0.9170753 0.9216417 0.9253278 0.9265414 0.9355102 0.9500154 0.9946757 1.0036979 1.0221151 1.0330641 1.0947538 1.0994900 1.1341214 1.1456521 1.1770063 1.1866417 1.2689646 1.2847401 1.3007714 1.3390991 1.3735000 1.4012176 1.4673633 1.5046645 1.5791670 1.6378931 1.6655418 1.6818474 1.7211384 1.7377808 1.7535886 1.7588375 1.8197146 1.8398081 1.8580039 1.8892805 1.9228642 1.9407397 1.9984355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 633.904 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.44444 0.41667 622 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190192 -3.3184862 -3.3140337 -3.3135056 -3.3045398 -3.3044228 -1.6760658 -1.6742032 -0.7825850 -0.7762476 -0.5138404 -0.5045683 -0.4936672 -0.4867405 -0.3653393 -0.3540738 -0.1345760 -0.1189316 0.2276783 0.2345186 0.3292930 0.3425132 0.3714771 0.3803622 0.3992325 0.4081375 0.4100769 0.4248772 0.4379488 0.4576663 0.4640625 0.4702539 0.5082210 0.5147678 0.5317665 0.5325647 0.6058513 0.6064208 0.6428669 0.6532300 0.8703618 0.8738731 0.8820611 0.8870199 0.8918054 0.8927841 0.9025484 0.9038152 0.9088054 0.9107040 0.9174328 0.9226014 0.9251032 0.9260980 0.9402048 0.9562320 0.9939301 1.0042698 1.0142096 1.0254942 1.0933398 1.0998566 1.1410877 1.1507121 1.1695907 1.1769157 1.2653901 1.2876670 1.2997345 1.3347679 1.3722516 1.4000968 1.4683760 1.5071788 1.5942686 1.6495896 1.6818860 1.6979639 1.7170105 1.7394817 1.7587197 1.7620176 1.8197908 1.8304334 1.8429106 1.8831167 1.9120429 1.9246887 1.9920139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 658.053 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.29630 0.44444 0.50000 623 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190183 -3.3184867 -3.3140334 -3.3135054 -3.3045410 -3.3044221 -1.6760657 -1.6742034 -0.7825853 -0.7762473 -0.5138766 -0.5045746 -0.4936423 -0.4867257 -0.3653319 -0.3540756 -0.1345269 -0.1189061 0.2270367 0.2341436 0.3294459 0.3437866 0.3709261 0.3791913 0.3999052 0.4088872 0.4103024 0.4255628 0.4372684 0.4582556 0.4637986 0.4699494 0.5085889 0.5148228 0.5318353 0.5325696 0.6050708 0.6061455 0.6427060 0.6530444 0.8711038 0.8738558 0.8821344 0.8872275 0.8917251 0.8922331 0.9028869 0.9039092 0.9090607 0.9106939 0.9175915 0.9230393 0.9249506 0.9258469 0.9425305 0.9590093 0.9935923 1.0024701 1.0128475 1.0220864 1.0927359 1.1001766 1.1449694 1.1535428 1.1656444 1.1724132 1.2639050 1.2887378 1.2995481 1.3332300 1.3718556 1.3995796 1.4686326 1.5078441 1.6008386 1.6534942 1.6900905 1.6997823 1.7209288 1.7353406 1.7620281 1.7656862 1.8204935 1.8264230 1.8345469 1.8811724 1.9123591 1.9133176 1.9902426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 650.401 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.451 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.48148 0.00000 624 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188781 -3.3187006 -3.3138257 -3.3136492 -3.3045018 -3.3044621 -1.6753191 -1.6746943 -0.7813200 -0.7792162 -0.5103582 -0.5073492 -0.4919764 -0.4895525 -0.3611717 -0.3573671 -0.1290564 -0.1236868 0.2369485 0.2373228 0.3255977 0.3285995 0.3860558 0.3910870 0.3947400 0.3948575 0.4105321 0.4145550 0.4475434 0.4537864 0.4654738 0.4689206 0.5072317 0.5106504 0.5298189 0.5308706 0.6095160 0.6117996 0.6485985 0.6518103 0.8664341 0.8668453 0.8803250 0.8811767 0.8950895 0.8957971 0.8980626 0.8980856 0.9072505 0.9078602 0.9202727 0.9213485 0.9264663 0.9268864 0.9299643 0.9338312 0.9909955 0.9917856 1.0511828 1.0562853 1.0979072 1.1000833 1.1281585 1.1335364 1.2066988 1.2122111 1.2661964 1.2670273 1.3488505 1.3538289 1.3858296 1.3912487 1.4708596 1.4818256 1.5821237 1.5821891 1.6129154 1.6158506 1.7049231 1.7076541 1.7399541 1.7511663 1.8405497 1.8497183 1.9097135 1.9104550 1.9771846 1.9809133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1737.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1561.934 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.48148 0.08333 625 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188774 -3.3186999 -3.3138254 -3.3136488 -3.3045008 -3.3044613 -1.6753190 -1.6746943 -0.7813199 -0.7792159 -0.5103870 -0.5073673 -0.4919523 -0.4895320 -0.3611671 -0.3573655 -0.1290122 -0.1236498 0.2361772 0.2368092 0.3264089 0.3291316 0.3852132 0.3901602 0.3949110 0.3955811 0.4112525 0.4153505 0.4476177 0.4537899 0.4653018 0.4686647 0.5074996 0.5108915 0.5298216 0.5308654 0.6091017 0.6112075 0.6483675 0.6516163 0.8665557 0.8676707 0.8809721 0.8815823 0.8945833 0.8957309 0.8982337 0.8990961 0.9073823 0.9080560 0.9201402 0.9211421 0.9263373 0.9266645 0.9307411 0.9346064 0.9914927 0.9923902 1.0494559 1.0540816 1.0980082 1.1003584 1.1283941 1.1337624 1.2038104 1.2093077 1.2683906 1.2694001 1.3421444 1.3510410 1.3866770 1.3925467 1.4737198 1.4843253 1.5835774 1.5868302 1.6163521 1.6192665 1.7067382 1.7085539 1.7399294 1.7507682 1.8399853 1.8492152 1.9059098 1.9078037 1.9716488 1.9758320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 1.6 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 932.967 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.203 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.29630 0.48148 0.16667 626 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188774 -3.3186998 -3.3138254 -3.3136483 -3.3045012 -3.3044615 -1.6753190 -1.6746944 -0.7813201 -0.7792155 -0.5104647 -0.5074163 -0.4918881 -0.4894776 -0.3611552 -0.3573617 -0.1288923 -0.1235499 0.2342274 0.2353429 0.3284513 0.3307139 0.3829088 0.3874539 0.3961915 0.3975048 0.4129020 0.4171490 0.4477866 0.4538720 0.4648121 0.4679384 0.5082475 0.5115543 0.5298358 0.5308491 0.6079420 0.6095504 0.6477614 0.6510875 0.8674753 0.8691726 0.8821661 0.8822742 0.8937649 0.8948783 0.8996149 0.9006287 0.9077574 0.9085227 0.9197158 0.9209163 0.9257538 0.9261015 0.9327251 0.9368297 0.9926136 0.9940728 1.0442614 1.0478135 1.0981304 1.1004806 1.1297666 1.1350610 1.1966361 1.2019625 1.2735253 1.2747802 1.3292898 1.3427398 1.3868761 1.3943121 1.4802917 1.4907000 1.5891458 1.6002840 1.6248928 1.6288353 1.7112151 1.7122451 1.7397122 1.7494022 1.8385264 1.8476650 1.8953854 1.8998509 1.9579185 1.9621754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 712.326 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.829 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.29630 0.48148 0.25000 627 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188778 -3.3186996 -3.3138250 -3.3136479 -3.3045004 -3.3044614 -1.6753188 -1.6746945 -0.7813198 -0.7792146 -0.5105691 -0.5074830 -0.4918010 -0.4894038 -0.3611390 -0.3573567 -0.1287277 -0.1234128 0.2317461 0.2333635 0.3307622 0.3333114 0.3798864 0.3839092 0.3983724 0.4004185 0.4145812 0.4190046 0.4478937 0.4542599 0.4640927 0.4669040 0.5093395 0.5124724 0.5298513 0.5308218 0.6062817 0.6071969 0.6469940 0.6503844 0.8689597 0.8708384 0.8829313 0.8835181 0.8931189 0.8941152 0.9014079 0.9023532 0.9084392 0.9093507 0.9194538 0.9210657 0.9255089 0.9257845 0.9360688 0.9406487 0.9939421 0.9963072 1.0356412 1.0386878 1.0980794 1.0998385 1.1334812 1.1385307 1.1875920 1.1924021 1.2792722 1.2805397 1.3163216 1.3326922 1.3857823 1.3942974 1.4865659 1.4984554 1.5995405 1.6203643 1.6366594 1.6424263 1.7160871 1.7209704 1.7391230 1.7467280 1.8368419 1.8450917 1.8802824 1.8880860 1.9399846 1.9458348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 656.508 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.48148 0.33333 628 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188779 -3.3186993 -3.3138254 -3.3136484 -3.3045011 -3.3044617 -1.6753188 -1.6746946 -0.7813203 -0.7792142 -0.5106728 -0.5075500 -0.4917153 -0.4893311 -0.3611231 -0.3573521 -0.1285626 -0.1232757 0.2294131 0.2314423 0.3327217 0.3363015 0.3770050 0.3804694 0.4009029 0.4035502 0.4156835 0.4203570 0.4477752 0.4551519 0.4631793 0.4658298 0.5105226 0.5133903 0.5298734 0.5307689 0.6045212 0.6047376 0.6462954 0.6497020 0.8706451 0.8721524 0.8832277 0.8844694 0.8924010 0.8929982 0.9026177 0.9031647 0.9092453 0.9099900 0.9195354 0.9213849 0.9250012 0.9252048 0.9409420 0.9462731 0.9949055 0.9982606 1.0249095 1.0284060 1.0977407 1.0991532 1.1394280 1.1442210 1.1779788 1.1819163 1.2838870 1.2853837 1.3057230 1.3236835 1.3843881 1.3931213 1.4908008 1.5047517 1.6116241 1.6411964 1.6494817 1.6603367 1.7207899 1.7298952 1.7399768 1.7436476 1.8353289 1.8407243 1.8633964 1.8754192 1.9229544 1.9304325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1182.048 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.582 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.48148 0.41667 629 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3188776 -3.3186991 -3.3138257 -3.3136489 -3.3045007 -3.3044618 -1.6753187 -1.6746947 -0.7813208 -0.7792138 -0.5107477 -0.5075988 -0.4916530 -0.4892780 -0.3611115 -0.3573485 -0.1284413 -0.1231754 0.2277834 0.2300737 0.3340965 0.3386463 0.3749612 0.3779180 0.4030318 0.4059903 0.4160977 0.4210656 0.4475315 0.4563588 0.4621221 0.4650767 0.5114668 0.5140614 0.5298920 0.5307255 0.6028286 0.6032095 0.6458221 0.6492178 0.8718599 0.8730827 0.8833541 0.8851003 0.8919045 0.8923340 0.9032080 0.9036244 0.9095426 0.9104181 0.9199990 0.9222072 0.9242745 0.9244997 0.9465710 0.9524614 0.9951666 0.9988288 1.0158439 1.0194350 1.0972143 1.0991747 1.1466899 1.1516282 1.1686042 1.1716666 1.2863316 1.2895881 1.2983516 1.3174579 1.3834216 1.3919425 1.4931436 1.5084270 1.6203359 1.6522994 1.6654515 1.6818373 1.7189045 1.7274759 1.7465133 1.7478630 1.8330739 1.8340928 1.8498224 1.8671839 1.9117905 1.9173141 1.9992326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1098.935 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.620 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.29630 0.48148 0.50000 630 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3188771 -3.3186994 -3.3138254 -3.3136491 -3.3045018 -3.3044610 -1.6753187 -1.6746948 -0.7813209 -0.7792141 -0.5107747 -0.5076162 -0.4916301 -0.4892589 -0.3611072 -0.3573472 -0.1283967 -0.1231388 0.2272016 0.2295811 0.3346020 0.3395389 0.3742258 0.3769558 0.4038973 0.4069204 0.4161486 0.4212641 0.4474061 0.4570399 0.4615140 0.4648248 0.5118323 0.5143020 0.5299023 0.5307046 0.6021249 0.6027036 0.6456597 0.6490397 0.8724535 0.8733058 0.8834021 0.8851461 0.8918598 0.8920570 0.9034019 0.9037633 0.9098312 0.9107057 0.9199859 0.9230366 0.9235358 0.9244218 0.9493537 0.9554240 0.9951185 0.9981429 1.0127786 1.0155724 1.0970076 1.0992848 1.1516248 1.1596931 1.1603435 1.1653041 1.2869493 1.2932779 1.2938375 1.3152192 1.3830927 1.3914737 1.4938663 1.5096029 1.6233074 1.6550288 1.6751158 1.6936285 1.7183034 1.7184149 1.7508417 1.7522951 1.8288016 1.8319654 1.8451919 1.8651883 1.9096832 1.9099448 1.9941459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3941.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1612.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1144.443 Mflops Seclr4(Backtransform (CPU)) : 0.110 213.227 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.33333 0.00000 631 MATRIX SIZE 1021 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3192621 -3.3179811 -3.3145263 -3.3132524 -3.3046259 -3.3043429 -1.6779181 -1.6734316 -0.7835072 -0.7677305 -0.5196327 -0.5002810 -0.4961962 -0.4816096 -0.3751901 -0.3475463 -0.1499392 -0.1123564 0.2445162 0.2494190 0.3147540 0.3368901 0.3710438 0.3845964 0.3888341 0.4000592 0.4032891 0.4193370 0.4210064 0.4516200 0.4715351 0.4902286 0.4959195 0.5154369 0.5353224 0.5409304 0.6142723 0.6296881 0.6384055 0.6638935 0.8662637 0.8691679 0.8748477 0.8831686 0.8892454 0.8929223 0.9008817 0.9031439 0.9049671 0.9099305 0.9143258 0.9180540 0.9223601 0.9296152 0.9317336 0.9326231 0.9971666 1.0167175 1.0520747 1.0569161 1.0943116 1.0952093 1.1044707 1.1306415 1.2211217 1.2258330 1.2435575 1.2686097 1.3143031 1.3611881 1.3620999 1.3842863 1.4037262 1.4545810 1.5281676 1.5563087 1.6574809 1.6582452 1.7273657 1.7672786 1.7721838 1.8168841 1.8461386 1.8647877 1.8945969 1.9236661 1.9630692 1.9741493 1.9789577 1.9818027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1623.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1116.379 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.975 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.33333 0.08333 632 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192620 -3.3179817 -3.3145261 -3.3132527 -3.3046255 -3.3043406 -1.6779177 -1.6734320 -0.7835074 -0.7677296 -0.5196911 -0.5002173 -0.4962086 -0.4816054 -0.3751728 -0.3475542 -0.1498927 -0.1123586 0.2434749 0.2494915 0.3159928 0.3362288 0.3702761 0.3856152 0.3886519 0.3992196 0.4043076 0.4182917 0.4227617 0.4515547 0.4712362 0.4903757 0.4960063 0.5153614 0.5353325 0.5410515 0.6144592 0.6296804 0.6374304 0.6639438 0.8635826 0.8732287 0.8750248 0.8829074 0.8893990 0.8931692 0.9009035 0.9033636 0.9052251 0.9103111 0.9130385 0.9193836 0.9219429 0.9295899 0.9304046 0.9354606 0.9984704 1.0164248 1.0450288 1.0596217 1.0933466 1.0954588 1.1066360 1.1308365 1.2191708 1.2242222 1.2458821 1.2608730 1.3147459 1.3583797 1.3615601 1.3935770 1.4045801 1.4541502 1.5233916 1.5652244 1.6597644 1.6638265 1.7286350 1.7668002 1.7717295 1.8150352 1.8462368 1.8603691 1.8945916 1.9233748 1.9627141 1.9646716 1.9819758 1.9859934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1043.554 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.548 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.33333 0.33333 0.16667 633 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192619 -3.3179813 -3.3145255 -3.3132539 -3.3046250 -3.3043402 -1.6779171 -1.6734324 -0.7835082 -0.7677272 -0.5198479 -0.5000474 -0.4962424 -0.4815927 -0.3751261 -0.3475746 -0.1497666 -0.1123653 0.2408242 0.2496896 0.3184900 0.3354799 0.3683147 0.3880651 0.3883028 0.3969669 0.4068137 0.4172744 0.4256858 0.4513533 0.4704259 0.4907366 0.4962888 0.5151562 0.5353206 0.5413302 0.6149833 0.6296428 0.6349129 0.6639515 0.8617016 0.8757263 0.8784148 0.8822797 0.8906270 0.8929478 0.9011178 0.9039243 0.9049892 0.9108879 0.9114984 0.9210476 0.9212297 0.9294127 0.9294580 0.9399601 1.0021236 1.0157474 1.0332232 1.0595559 1.0914631 1.0961533 1.1113923 1.1313792 1.2150336 1.2202059 1.2427098 1.2511080 1.3173625 1.3540329 1.3602160 1.4041308 1.4067925 1.4630237 1.5117314 1.5872159 1.6637033 1.6799657 1.7323188 1.7651131 1.7706763 1.8095824 1.8464696 1.8502717 1.8910917 1.9216056 1.9569286 1.9615935 1.9829101 1.9869867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1102.177 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.392 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.33333 0.25000 634 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192618 -3.3179813 -3.3145274 -3.3132540 -3.3046258 -3.3043397 -1.6779164 -1.6734332 -0.7835110 -0.7677232 -0.5200583 -0.4998200 -0.4962884 -0.4815769 -0.3750628 -0.3476022 -0.1495934 -0.1123764 0.2375740 0.2499619 0.3193432 0.3374152 0.3658760 0.3880136 0.3905765 0.3940244 0.4098275 0.4166210 0.4289379 0.4509975 0.4693160 0.4911948 0.4967546 0.5148680 0.5353168 0.5415918 0.6156975 0.6295815 0.6317211 0.6637176 0.8616054 0.8767715 0.8789000 0.8851781 0.8913756 0.8924731 0.9009130 0.9044824 0.9048338 0.9088284 0.9137340 0.9202453 0.9228755 0.9286155 0.9288370 0.9456370 1.0070491 1.0148805 1.0199127 1.0566847 1.0879001 1.0970119 1.1178743 1.1321415 1.2106891 1.2133535 1.2243234 1.2569381 1.3214009 1.3491856 1.3586515 1.4030282 1.4096766 1.4897396 1.4979303 1.6121436 1.6700797 1.7004975 1.7377829 1.7631364 1.7696671 1.8021069 1.8391308 1.8467175 1.8838243 1.9165385 1.9534724 1.9562088 1.9739487 1.9882364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1588.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1172.818 Mflops Seclr4(Backtransform (CPU)) : 0.110 213.227 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.33333 0.33333 635 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192635 -3.3179804 -3.3145276 -3.3132536 -3.3046248 -3.3043422 -1.6779157 -1.6734341 -0.7835129 -0.7677200 -0.5202640 -0.4995977 -0.4963346 -0.4815608 -0.3749999 -0.3476300 -0.1494194 -0.1123884 0.2346454 0.2502379 0.3180273 0.3421081 0.3636485 0.3878212 0.3895746 0.3937125 0.4125611 0.4162436 0.4320512 0.4505025 0.4681955 0.4916285 0.4973432 0.5145768 0.5353192 0.5416915 0.6164130 0.6287744 0.6295112 0.6632746 0.8630037 0.8771076 0.8779107 0.8887646 0.8917838 0.8920023 0.9008367 0.9046187 0.9050330 0.9069909 0.9159670 0.9210704 0.9241012 0.9283081 0.9284260 0.9518587 1.0053425 1.0140093 1.0140333 1.0529081 1.0827074 1.0978456 1.1256132 1.1328494 1.1978163 1.2071268 1.2173697 1.2621063 1.3254301 1.3442296 1.3573453 1.3983262 1.4125412 1.4854840 1.5242102 1.6257132 1.6829045 1.7206312 1.7439796 1.7613076 1.7697225 1.7973089 1.8282542 1.8467151 1.8764518 1.9078086 1.9311736 1.9483848 1.9736146 1.9913589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1171.628 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.728 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.33333 0.41667 636 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192627 -3.3179805 -3.3145268 -3.3132535 -3.3046259 -3.3043404 -1.6779150 -1.6734347 -0.7835137 -0.7677163 -0.5204114 -0.4994369 -0.4963680 -0.4815489 -0.3749536 -0.3476497 -0.1492909 -0.1123983 0.2326681 0.2504433 0.3164899 0.3466796 0.3621294 0.3866993 0.3877255 0.3948908 0.4144459 0.4160525 0.4344088 0.4499968 0.4673665 0.4919512 0.4978495 0.5143696 0.5353141 0.5416471 0.6169532 0.6267530 0.6294667 0.6628456 0.8649797 0.8753135 0.8791312 0.8910792 0.8912242 0.8924558 0.9014376 0.9045455 0.9056709 0.9056739 0.9165946 0.9240528 0.9254106 0.9279269 0.9283025 0.9569533 0.9958970 1.0133525 1.0176402 1.0497721 1.0780161 1.0984827 1.1332864 1.1334820 1.1828901 1.2048032 1.2155280 1.2656921 1.3286388 1.3399834 1.3565133 1.3950277 1.4147503 1.4767952 1.5584648 1.6188695 1.7001281 1.7361984 1.7523968 1.7595849 1.7714589 1.7959709 1.8183976 1.8465343 1.8735236 1.8948933 1.9101103 1.9343376 1.9803128 1.9972122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1598.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1143.607 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.152 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.33333 0.50000 637 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3192628 -3.3179812 -3.3145273 -3.3132534 -3.3046246 -3.3043408 -1.6779148 -1.6734349 -0.7835143 -0.7677154 -0.5204649 -0.4993789 -0.4963803 -0.4815444 -0.3749369 -0.3476575 -0.1492437 -0.1124021 0.2319739 0.2505186 0.3158747 0.3485808 0.3615900 0.3854445 0.3876936 0.3953135 0.4151164 0.4159946 0.4353091 0.4497645 0.4670588 0.4920638 0.4980567 0.5142869 0.5353192 0.5416033 0.6171472 0.6260396 0.6294446 0.6626670 0.8659437 0.8743670 0.8795811 0.8910502 0.8919304 0.8921987 0.9013603 0.9045290 0.9052467 0.9057732 0.9165735 0.9256962 0.9257089 0.9277084 0.9281869 0.9589156 0.9921150 1.0131219 1.0190828 1.0485220 1.0761073 1.0986995 1.1336866 1.1370789 1.1764558 1.2039981 1.2150480 1.2669642 1.3301314 1.3379963 1.3562416 1.3938647 1.4156155 1.4736580 1.5802537 1.6055018 1.7071356 1.7425779 1.7583449 1.7585424 1.7782937 1.7874437 1.8164383 1.8464121 1.8735691 1.8858942 1.9037687 1.9277014 1.9832870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3976.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1579.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 641.998 Mflops Seclr4(Backtransform (CPU)) : 0.110 214.481 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.33333 0.37037 0.00000 638 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192764 -3.3182617 -3.3142568 -3.3132473 -3.3045951 -3.3043715 -1.6770124 -1.6734520 -0.7845240 -0.7723036 -0.5183487 -0.5009640 -0.4975085 -0.4838070 -0.3697168 -0.3481218 -0.1433662 -0.1131286 0.2393119 0.2430264 0.3161304 0.3354824 0.3735770 0.3904779 0.3944286 0.4008118 0.4074760 0.4199492 0.4251041 0.4545759 0.4700667 0.4855941 0.4955325 0.5160036 0.5351939 0.5355390 0.6061669 0.6245382 0.6329509 0.6571804 0.8678268 0.8683424 0.8756686 0.8830467 0.8905453 0.8936020 0.9010031 0.9023893 0.9054257 0.9096535 0.9155391 0.9196043 0.9221934 0.9291580 0.9305554 0.9339191 1.0003427 1.0098416 1.0506007 1.0537251 1.0957238 1.1004557 1.1132281 1.1399378 1.2136369 1.2239157 1.2568562 1.2632316 1.3236063 1.3721577 1.3813048 1.3991165 1.4149367 1.4632276 1.5294244 1.5668198 1.6434146 1.6595938 1.7126907 1.7587524 1.7842826 1.7946146 1.8148678 1.8720452 1.8942585 1.9159982 1.9515057 1.9633260 1.9856260 1.9872725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 632.640 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.33333 0.37037 0.08333 639 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192763 -3.3182620 -3.3142562 -3.3132480 -3.3045945 -3.3043689 -1.6770120 -1.6734521 -0.7845241 -0.7723027 -0.5184001 -0.5009226 -0.4975118 -0.4837999 -0.3696983 -0.3481235 -0.1433213 -0.1131194 0.2383083 0.2430378 0.3172141 0.3349374 0.3729537 0.3914267 0.3944799 0.3997843 0.4082025 0.4203334 0.4258442 0.4544619 0.4697660 0.4857151 0.4956242 0.5159401 0.5353314 0.5355424 0.6063146 0.6238479 0.6326262 0.6571225 0.8648992 0.8724595 0.8762356 0.8829177 0.8909881 0.8937835 0.9011421 0.9026714 0.9056362 0.9100499 0.9146740 0.9205963 0.9221449 0.9291286 0.9300715 0.9356750 1.0014131 1.0095151 1.0444891 1.0555224 1.0954781 1.0997637 1.1150166 1.1403248 1.2122294 1.2227307 1.2584150 1.2599291 1.3216943 1.3710259 1.3766550 1.4056221 1.4176187 1.4653496 1.5235556 1.5751772 1.6508034 1.6611287 1.7145996 1.7586116 1.7834770 1.7926584 1.8148403 1.8693235 1.8909637 1.9159279 1.9498492 1.9661189 1.9793562 1.9892669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3895.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 628.922 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.559 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.33333 0.37037 0.16667 640 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192760 -3.3182619 -3.3142563 -3.3132479 -3.3045942 -3.3043687 -1.6770116 -1.6734526 -0.7845249 -0.7723000 -0.5185388 -0.5008144 -0.4975203 -0.4837827 -0.3696484 -0.3481279 -0.1432002 -0.1130953 0.2357500 0.2430394 0.3193048 0.3344539 0.3713569 0.3928918 0.3949606 0.3977792 0.4100797 0.4209453 0.4280086 0.4541254 0.4689510 0.4859940 0.4959095 0.5157615 0.5355401 0.5356734 0.6067135 0.6217885 0.6319483 0.6569141 0.8635367 0.8753525 0.8793762 0.8821105 0.8917896 0.8937252 0.9010600 0.9035294 0.9057507 0.9111186 0.9129495 0.9213709 0.9224555 0.9286640 0.9297126 0.9395391 1.0043294 1.0085984 1.0336942 1.0541873 1.0949378 1.0979983 1.1192732 1.1413884 1.2090362 1.2196905 1.2498070 1.2625330 1.3198698 1.3662180 1.3732915 1.4090685 1.4228140 1.4794191 1.5098147 1.5962101 1.6642369 1.6696612 1.7200275 1.7581176 1.7810360 1.7873584 1.8148107 1.8609634 1.8835130 1.9144910 1.9475190 1.9659978 1.9761924 1.9877048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 661.189 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.809 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.37037 0.25000 641 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192770 -3.3182615 -3.3142564 -3.3132484 -3.3045949 -3.3043690 -1.6770110 -1.6734533 -0.7845261 -0.7722966 -0.5187248 -0.5006738 -0.4975287 -0.4837594 -0.3695812 -0.3481341 -0.1430342 -0.1130639 0.2325798 0.2430161 0.3197679 0.3365122 0.3693696 0.3916937 0.3945996 0.3990367 0.4124598 0.4214202 0.4309891 0.4536111 0.4678526 0.4863451 0.4963884 0.5155051 0.5355509 0.5360163 0.6072518 0.6187453 0.6313723 0.6565142 0.8639327 0.8764247 0.8800994 0.8846265 0.8923972 0.8936253 0.9011593 0.9044070 0.9056690 0.9104935 0.9137401 0.9213530 0.9238620 0.9280793 0.9291354 0.9448923 1.0067075 1.0084123 1.0211806 1.0499598 1.0932337 1.0957816 1.1254042 1.1428246 1.2053581 1.2155166 1.2363058 1.2675522 1.3210417 1.3603172 1.3710756 1.4079228 1.4248929 1.4930477 1.5086300 1.6219072 1.6693383 1.6921476 1.7276561 1.7574247 1.7779320 1.7812964 1.8147762 1.8491060 1.8741690 1.9111142 1.9424971 1.9570134 1.9766948 1.9888006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1758.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1406.637 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.975 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.37037 0.33333 642 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192768 -3.3182615 -3.3142564 -3.3132484 -3.3045946 -3.3043696 -1.6770105 -1.6734539 -0.7845275 -0.7722926 -0.5189071 -0.5005419 -0.4975323 -0.4837357 -0.3695136 -0.3481394 -0.1428668 -0.1130332 0.2296970 0.2429808 0.3183798 0.3408777 0.3675624 0.3885022 0.3944401 0.4015718 0.4146639 0.4218838 0.4339036 0.4530227 0.4667659 0.4866731 0.4969757 0.5152393 0.5355663 0.5362284 0.6077942 0.6156138 0.6310142 0.6560161 0.8655513 0.8768898 0.8791924 0.8883000 0.8923867 0.8933021 0.9018143 0.9048160 0.9059875 0.9090145 0.9160343 0.9227431 0.9254318 0.9279232 0.9286816 0.9513380 1.0024670 1.0112301 1.0119625 1.0446513 1.0887099 1.0954056 1.1329515 1.1443203 1.1997780 1.2112984 1.2256088 1.2722669 1.3236693 1.3550473 1.3688066 1.4053569 1.4271928 1.4789941 1.5419503 1.6399380 1.6780128 1.7143878 1.7319758 1.7592388 1.7749568 1.7803479 1.8146126 1.8366427 1.8657614 1.9059471 1.9267611 1.9440727 1.9784998 1.9925991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 919.976 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.143 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.33333 0.37037 0.41667 643 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192772 -3.3182605 -3.3142565 -3.3132483 -3.3045949 -3.3043692 -1.6770099 -1.6734544 -0.7845280 -0.7722895 -0.5190383 -0.5004502 -0.4975315 -0.4837183 -0.3694638 -0.3481434 -0.1427436 -0.1130114 0.2277313 0.2429489 0.3169124 0.3449289 0.3663408 0.3856900 0.3944586 0.4032720 0.4161232 0.4223684 0.4360105 0.4525309 0.4659669 0.4869186 0.4974890 0.5150366 0.5355771 0.5362690 0.6081898 0.6133200 0.6308199 0.6555974 0.8675441 0.8758484 0.8794771 0.8905541 0.8921982 0.8929178 0.9021517 0.9049895 0.9065147 0.9078568 0.9168356 0.9246846 0.9273713 0.9282273 0.9288872 0.9571873 0.9944059 1.0080318 1.0137183 1.0404057 1.0847225 1.0954536 1.1403932 1.1454514 1.1911244 1.2092782 1.2205561 1.2756543 1.3259793 1.3511990 1.3670653 1.4035105 1.4297980 1.4685818 1.5737876 1.6384770 1.6916795 1.7302985 1.7314523 1.7680338 1.7728128 1.7847356 1.8144318 1.8257090 1.8598090 1.8961503 1.9089868 1.9324866 1.9819539 1.9941144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1629.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 695.060 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.313 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.33333 0.37037 0.50000 644 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192777 -3.3182603 -3.3142571 -3.3132478 -3.3045934 -3.3043693 -1.6770097 -1.6734546 -0.7845279 -0.7722882 -0.5190858 -0.5004179 -0.4975302 -0.4837116 -0.3694460 -0.3481448 -0.1426982 -0.1130035 0.2270387 0.2429363 0.3163377 0.3465681 0.3659162 0.3845470 0.3944753 0.4038528 0.4166093 0.4226026 0.4367777 0.4523340 0.4656703 0.4870064 0.4976943 0.5149602 0.5355947 0.5362580 0.6083370 0.6124846 0.6307560 0.6554411 0.8685581 0.8750749 0.8797572 0.8915606 0.8923410 0.8924404 0.9023603 0.9051426 0.9069022 0.9073063 0.9169205 0.9253699 0.9275677 0.9282766 0.9303026 0.9596626 0.9906816 1.0072989 1.0139771 1.0389244 1.0832006 1.0954866 1.1438525 1.1459918 1.1865155 1.2088361 1.2191705 1.2768787 1.3268853 1.3497603 1.3664203 1.4028753 1.4310690 1.4646261 1.5910142 1.6306948 1.6975999 1.7294145 1.7381492 1.7714600 1.7805177 1.7812273 1.8149876 1.8212853 1.8572818 1.8872039 1.9048847 1.9274240 1.9839597 1.9935826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 635.619 Mflops Seclr4(Backtransform (CPU)) : 0.100 232.258 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.40741 0.00000 645 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192491 -3.3185141 -3.3140132 -3.3132819 -3.3045625 -3.3043986 -1.6761673 -1.6735856 -0.7850081 -0.7763192 -0.5163571 -0.5027504 -0.4972427 -0.4862377 -0.3649292 -0.3494603 -0.1369468 -0.1147712 0.2351696 0.2376686 0.3184348 0.3334135 0.3766775 0.3952357 0.3991195 0.3996151 0.4098701 0.4200971 0.4327306 0.4574310 0.4674825 0.4800447 0.4971550 0.5160660 0.5303450 0.5352289 0.6002657 0.6144069 0.6344957 0.6515901 0.8680650 0.8687825 0.8772121 0.8827792 0.8925987 0.8945899 0.9009863 0.9016299 0.9065844 0.9091762 0.9172895 0.9220766 0.9226929 0.9286805 0.9291633 0.9358857 0.9997371 1.0022149 1.0473998 1.0559893 1.0969445 1.1031663 1.1219108 1.1466247 1.2042218 1.2233482 1.2613435 1.2649549 1.3357880 1.3762549 1.3938653 1.4071576 1.4372521 1.4828389 1.5322045 1.5762758 1.6281663 1.6543538 1.7007959 1.7332175 1.7705927 1.7778122 1.8151492 1.8667732 1.8996595 1.9061918 1.9536979 1.9575388 1.9957907 1.9990283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 655.067 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.075 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.40741 0.08333 646 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192493 -3.3185143 -3.3140136 -3.3132824 -3.3045624 -3.3043997 -1.6761672 -1.6735858 -0.7850082 -0.7763188 -0.5164013 -0.5027410 -0.4972284 -0.4862289 -0.3649122 -0.3494568 -0.1369035 -0.1147515 0.2342413 0.2375797 0.3193336 0.3330620 0.3761173 0.3951970 0.3989016 0.4000338 0.4103272 0.4210892 0.4330209 0.4572322 0.4672576 0.4800478 0.4972922 0.5160757 0.5304297 0.5352254 0.6002932 0.6135658 0.6343272 0.6514800 0.8662377 0.8715346 0.8777382 0.8825686 0.8927811 0.8946225 0.9006812 0.9021154 0.9063635 0.9094500 0.9165524 0.9221251 0.9229924 0.9283473 0.9289641 0.9367727 1.0001966 1.0023521 1.0441296 1.0545721 1.0962736 1.1030741 1.1231411 1.1471594 1.2028200 1.2219087 1.2610970 1.2668741 1.3315440 1.3760218 1.3886933 1.4106960 1.4404556 1.4862507 1.5264545 1.5837960 1.6359444 1.6559958 1.7031873 1.7329896 1.7704110 1.7768931 1.8138030 1.8652526 1.8947145 1.9057362 1.9483913 1.9614854 1.9916041 1.9993254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 632.640 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.032 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.33333 0.40741 0.16667 647 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192491 -3.3185144 -3.3140131 -3.3132823 -3.3045628 -3.3043992 -1.6761669 -1.6735861 -0.7850083 -0.7763163 -0.5165196 -0.5027163 -0.4971894 -0.4862055 -0.3648641 -0.3494473 -0.1367837 -0.1146978 0.2318867 0.2372684 0.3210558 0.3329128 0.3747081 0.3933284 0.3990239 0.4023659 0.4115754 0.4233192 0.4338988 0.4566798 0.4666600 0.4800387 0.4977142 0.5160938 0.5306612 0.5352369 0.6003721 0.6112357 0.6339348 0.6511665 0.8655888 0.8740213 0.8803796 0.8821353 0.8928711 0.8949164 0.9008178 0.9032820 0.9066127 0.9103636 0.9152204 0.9219925 0.9240812 0.9280667 0.9289771 0.9397743 1.0002678 1.0038827 1.0356096 1.0501351 1.0951167 1.1017545 1.1267581 1.1489103 1.1997772 1.2180666 1.2595552 1.2710964 1.3239612 1.3743075 1.3814394 1.4125953 1.4454984 1.4981869 1.5161828 1.6031478 1.6533948 1.6613057 1.7102942 1.7322890 1.7694872 1.7749860 1.8106083 1.8611045 1.8830492 1.9039726 1.9428686 1.9595534 1.9846481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 637.498 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.40741 0.25000 648 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192495 -3.3185139 -3.3140120 -3.3132823 -3.3045626 -3.3043992 -1.6761665 -1.6735865 -0.7850084 -0.7763131 -0.5166786 -0.5026868 -0.4971344 -0.4861735 -0.3647985 -0.3494339 -0.1366197 -0.1146248 0.2289437 0.2367904 0.3214393 0.3348559 0.3729865 0.3900359 0.3995669 0.4059151 0.4132561 0.4257313 0.4351852 0.4559458 0.4658761 0.4799776 0.4983840 0.5160833 0.5309360 0.5352492 0.6004695 0.6079670 0.6335086 0.6507025 0.8663993 0.8754234 0.8812948 0.8842044 0.8929246 0.8948518 0.9016200 0.9042817 0.9067554 0.9114599 0.9147021 0.9222339 0.9257434 0.9279546 0.9289898 0.9445331 0.9992237 1.0065834 1.0241475 1.0433007 1.0941108 1.0983113 1.1326068 1.1517052 1.1968245 1.2122664 1.2548196 1.2761568 1.3195979 1.3707369 1.3752758 1.4116804 1.4481094 1.4949767 1.5311881 1.6279624 1.6628424 1.6797515 1.7189820 1.7328885 1.7677490 1.7738142 1.8068191 1.8532051 1.8688072 1.9015521 1.9369608 1.9471814 1.9805989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1797.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1336.655 Mflops Seclr4(Backtransform (CPU)) : 0.100 228.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.40741 0.33333 649 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192489 -3.3185137 -3.3140118 -3.3132821 -3.3045626 -3.3043993 -1.6761660 -1.6735870 -0.7850089 -0.7763093 -0.5168348 -0.5026621 -0.4970773 -0.4861415 -0.3647324 -0.3494201 -0.1364544 -0.1145527 0.2262337 0.2362874 0.3203818 0.3384874 0.3714423 0.3867070 0.4001525 0.4091266 0.4149584 0.4280182 0.4362465 0.4553302 0.4651061 0.4798651 0.4991624 0.5160318 0.5311398 0.5352702 0.6005459 0.6046312 0.6331690 0.6502006 0.8680475 0.8761735 0.8806404 0.8873064 0.8927484 0.8943290 0.9026337 0.9049623 0.9072415 0.9108786 0.9160103 0.9235720 0.9269963 0.9278075 0.9303568 0.9508492 0.9969635 1.0078488 1.0136590 1.0356541 1.0928131 1.0944847 1.1400731 1.1548769 1.1942711 1.2053401 1.2484463 1.2809583 1.3189818 1.3666922 1.3704584 1.4098028 1.4496760 1.4839750 1.5604450 1.6490843 1.6698421 1.7019600 1.7166162 1.7442158 1.7685307 1.7736666 1.8037715 1.8418306 1.8564796 1.8994138 1.9222495 1.9339077 1.9789123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1808.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 919.976 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.33333 0.40741 0.41667 650 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192490 -3.3185130 -3.3140123 -3.3132822 -3.3045624 -3.3043999 -1.6761657 -1.6735874 -0.7850092 -0.7763071 -0.5169480 -0.5026469 -0.4970345 -0.4861182 -0.3646843 -0.3494103 -0.1363329 -0.1145002 0.2243684 0.2359079 0.3192731 0.3416857 0.3704112 0.3841881 0.4006018 0.4111177 0.4162500 0.4301439 0.4364124 0.4550627 0.4645351 0.4797574 0.4998273 0.5159592 0.5312256 0.5352875 0.6005917 0.6021536 0.6329581 0.6498135 0.8698056 0.8758170 0.8803754 0.8892371 0.8925468 0.8932715 0.9030632 0.9050561 0.9078246 0.9100027 0.9168148 0.9248297 0.9270575 0.9275011 0.9340580 0.9572018 0.9925091 1.0038189 1.0106779 1.0300029 1.0898231 1.0935857 1.1473814 1.1573260 1.1909166 1.1998463 1.2437100 1.2843986 1.3196587 1.3637901 1.3673075 1.4080665 1.4509229 1.4763241 1.5870569 1.6552909 1.6820950 1.7043700 1.7226677 1.7585961 1.7710782 1.7769636 1.8025765 1.8297863 1.8469919 1.8981816 1.9019146 1.9241064 1.9797165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1658.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 707.472 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.075 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.33333 0.40741 0.50000 651 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192494 -3.3185138 -3.3140122 -3.3132831 -3.3045633 -3.3043996 -1.6761656 -1.6735876 -0.7850093 -0.7763064 -0.5169890 -0.5026418 -0.4970188 -0.4861097 -0.3646669 -0.3494073 -0.1362886 -0.1144816 0.2237071 0.2357672 0.3188401 0.3429384 0.3700543 0.3832271 0.4007733 0.4117562 0.4167283 0.4312287 0.4361314 0.4550262 0.4643235 0.4797110 0.5000891 0.5159271 0.5312394 0.5352871 0.6006211 0.6012235 0.6328884 0.6496653 0.8707435 0.8753072 0.8802610 0.8898630 0.8925530 0.8928257 0.9032523 0.9050155 0.9080374 0.9095185 0.9169103 0.9253637 0.9269607 0.9270760 0.9363018 0.9601319 0.9895871 1.0018467 1.0098298 1.0282419 1.0885463 1.0934511 1.1507848 1.1583022 1.1883964 1.1982514 1.2420368 1.2856735 1.3200299 1.3627788 1.3661828 1.4073526 1.4514478 1.4736029 1.5992779 1.6542676 1.6902429 1.6972464 1.7302821 1.7636774 1.7748285 1.7785669 1.8034361 1.8240672 1.8422508 1.8919316 1.8982952 1.9196332 1.9814599 1.9947049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1560.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 639.559 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.44444 0.00000 652 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191800 -3.3187353 -3.3137981 -3.3133558 -3.3045303 -3.3044308 -1.6754101 -1.6738454 -0.7848356 -0.7796429 -0.5138623 -0.5053065 -0.4958124 -0.4888010 -0.3607553 -0.3514571 -0.1309328 -0.1173837 0.2323531 0.2337597 0.3213039 0.3307452 0.3805052 0.3940210 0.4013711 0.4024113 0.4122980 0.4193557 0.4413382 0.4596010 0.4644286 0.4747194 0.4999782 0.5136958 0.5285637 0.5341312 0.5970428 0.6058505 0.6369160 0.6469660 0.8682053 0.8690104 0.8785329 0.8822159 0.8945190 0.8955324 0.9005029 0.9009518 0.9069835 0.9086573 0.9192154 0.9225948 0.9257387 0.9282931 0.9283208 0.9360801 0.9957510 0.9958523 1.0490817 1.0569775 1.0982806 1.1031906 1.1301635 1.1480066 1.2017767 1.2189504 1.2626177 1.2675161 1.3484383 1.3738194 1.4030725 1.4111813 1.4633650 1.4991305 1.5437185 1.5844016 1.6153970 1.6409080 1.6930446 1.7074690 1.7452339 1.7592534 1.8336417 1.8603930 1.8984731 1.9010191 1.9571373 1.9581551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1579.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 652.639 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.639 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.44444 0.08333 653 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191800 -3.3187351 -3.3137981 -3.3133555 -3.3045290 -3.3044309 -1.6754100 -1.6738454 -0.7848354 -0.7796420 -0.5138982 -0.5053139 -0.4957940 -0.4887893 -0.3607390 -0.3514493 -0.1308898 -0.1173542 0.2315532 0.2335220 0.3219933 0.3306514 0.3799069 0.3929888 0.4017842 0.4033799 0.4127142 0.4204649 0.4415095 0.4593187 0.4643311 0.4745821 0.5001764 0.5138586 0.5285438 0.5341285 0.5968889 0.6050757 0.6367845 0.6468430 0.8675324 0.8705747 0.8792966 0.8822834 0.8944535 0.8956996 0.9003565 0.9017429 0.9071004 0.9089653 0.9187924 0.9225526 0.9261022 0.9280966 0.9283159 0.9369460 0.9951154 0.9972016 1.0463891 1.0545956 1.0975870 1.1035049 1.1310042 1.1485503 1.2004227 1.2174884 1.2641568 1.2697031 1.3433442 1.3725367 1.3991359 1.4132761 1.4659923 1.5010401 1.5417051 1.5910099 1.6218352 1.6429310 1.6957396 1.7078387 1.7455593 1.7586143 1.8323947 1.8598193 1.8962531 1.8980725 1.9506244 1.9595946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1556.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 638.365 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.529 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.33333 0.44444 0.16667 654 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191805 -3.3187354 -3.3137986 -3.3133560 -3.3045299 -3.3044310 -1.6754098 -1.6738457 -0.7848353 -0.7796402 -0.5139954 -0.5053338 -0.4957454 -0.4887592 -0.3606954 -0.3514286 -0.1307720 -0.1172747 0.2295124 0.2328011 0.3233737 0.3308927 0.3784264 0.3904055 0.4026384 0.4061492 0.4139133 0.4230993 0.4419690 0.4585806 0.4640435 0.4741666 0.5007533 0.5142956 0.5284831 0.5341031 0.5964548 0.6029166 0.6364529 0.6464995 0.8676013 0.8725181 0.8810239 0.8821475 0.8938729 0.8956864 0.9008933 0.9029624 0.9072215 0.9096052 0.9175552 0.9220792 0.9266589 0.9277956 0.9287342 0.9392862 0.9947504 0.9992610 1.0387884 1.0480017 1.0962685 1.1027438 1.1339665 1.1507216 1.1971882 1.2134931 1.2677319 1.2749044 1.3321918 1.3681630 1.3932335 1.4137325 1.4705541 1.5043981 1.5433921 1.6081746 1.6364518 1.6488991 1.7035816 1.7091770 1.7465581 1.7568288 1.8292049 1.8573035 1.8856997 1.8938706 1.9422078 1.9526461 1.9970998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 642.300 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.620 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.44444 0.25000 655 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191802 -3.3187351 -3.3137984 -3.3133559 -3.3045301 -3.3044310 -1.6754096 -1.6738460 -0.7848349 -0.7796374 -0.5141261 -0.5053623 -0.4956790 -0.4887180 -0.3606354 -0.3513996 -0.1306102 -0.1171657 0.2269245 0.2317752 0.3239322 0.3325623 0.3766674 0.3872609 0.4037583 0.4097149 0.4155905 0.4262349 0.4425054 0.4577316 0.4636233 0.4735113 0.5016322 0.5148761 0.5283920 0.5340614 0.5958295 0.5998877 0.6360535 0.6460322 0.8686727 0.8741196 0.8819595 0.8836773 0.8934947 0.8952241 0.9021790 0.9040180 0.9077258 0.9107468 0.9168392 0.9221268 0.9269918 0.9275960 0.9309913 0.9433911 0.9943978 1.0015253 1.0278185 1.0386629 1.0948755 1.0997998 1.1395100 1.1550715 1.1933644 1.2076981 1.2708632 1.2808714 1.3215672 1.3615638 1.3880488 1.4112667 1.4735856 1.5030873 1.5583644 1.6303573 1.6490779 1.6621601 1.7087708 1.7185295 1.7487738 1.7544726 1.8254379 1.8524644 1.8702998 1.8893883 1.9333437 1.9375599 1.9915137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1178.069 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.645 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.44444 0.33333 656 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191801 -3.3187341 -3.3137978 -3.3133555 -3.3045293 -3.3044313 -1.6754093 -1.6738462 -0.7848339 -0.7796343 -0.5142542 -0.5053917 -0.4956126 -0.4886765 -0.3605751 -0.3513705 -0.1304476 -0.1170569 0.2245030 0.2307401 0.3235388 0.3352152 0.3751177 0.3843555 0.4049333 0.4128992 0.4172851 0.4293790 0.4425586 0.4572942 0.4631422 0.4727231 0.5026388 0.5154314 0.5282705 0.5340234 0.5951503 0.5967759 0.6356999 0.6455609 0.8703393 0.8751233 0.8817468 0.8859183 0.8931624 0.8945611 0.9033330 0.9048891 0.9086068 0.9113982 0.9170732 0.9232534 0.9268347 0.9273532 0.9352283 0.9494700 0.9934623 1.0024844 1.0164748 1.0285118 1.0936781 1.0959894 1.1469813 1.1609071 1.1893742 1.2007503 1.2713281 1.2862925 1.3151123 1.3548014 1.3841557 1.4075049 1.4752542 1.4994718 1.5799693 1.6502719 1.6570878 1.6817868 1.7086234 1.7335794 1.7531487 1.7541338 1.8222652 1.8445735 1.8542921 1.8860414 1.9175660 1.9246840 1.9870716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1777.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 957.783 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.677 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.33333 0.44444 0.41667 657 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3191798 -3.3187343 -3.3137979 -3.3133559 -3.3045301 -3.3044313 -1.6754091 -1.6738464 -0.7848341 -0.7796324 -0.5143474 -0.5054144 -0.4955647 -0.4886468 -0.3605313 -0.3513493 -0.1303280 -0.1169779 0.2228163 0.2299807 0.3230249 0.3374188 0.3740905 0.3822907 0.4058449 0.4149184 0.4185263 0.4322551 0.4417059 0.4574777 0.4627108 0.4720218 0.5034677 0.5158085 0.5281548 0.5339816 0.5943182 0.5947404 0.6354659 0.6452113 0.8719179 0.8753752 0.8816324 0.8872882 0.8928034 0.8937068 0.9039210 0.9050658 0.9090566 0.9112901 0.9174823 0.9244511 0.9263728 0.9268956 0.9406201 0.9561003 0.9911643 0.9995655 1.0096563 1.0208798 1.0926417 1.0933253 1.1544224 1.1665911 1.1855031 1.1937708 1.2697954 1.2903244 1.3125579 1.3498328 1.3818374 1.4042429 1.4761305 1.4968682 1.5978351 1.6610896 1.6671257 1.6927910 1.7120145 1.7393451 1.7586320 1.7636376 1.8206819 1.8337527 1.8418561 1.8844854 1.9017584 1.9142703 1.9841368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1701.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 768.654 Mflops Seclr4(Backtransform (CPU)) : 0.120 194.311 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.6 K= 0.33333 0.44444 0.50000 658 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3191808 -3.3187338 -3.3137979 -3.3133562 -3.3045302 -3.3044311 -1.6754090 -1.6738466 -0.7848338 -0.7796316 -0.5143814 -0.5054228 -0.4955471 -0.4886355 -0.3605156 -0.3513415 -0.1302844 -0.1169488 0.2222151 0.2297025 0.3228171 0.3382569 0.3737351 0.3815365 0.4061873 0.4155848 0.4189721 0.4336995 0.4409361 0.4577076 0.4625169 0.4717321 0.5037988 0.5159396 0.5281055 0.5339663 0.5935026 0.5944850 0.6353867 0.6450802 0.8727292 0.8750846 0.8815811 0.8878128 0.8927892 0.8932876 0.9041223 0.9050725 0.9092828 0.9111337 0.9176587 0.9252290 0.9256572 0.9267688 0.9434144 0.9594360 0.9892804 0.9969013 1.0077264 1.0185507 1.0917829 1.0928524 1.1579932 1.1693649 1.1835093 1.1903412 1.2688844 1.2918868 1.3119699 1.3480191 1.3810975 1.4029531 1.4764144 1.4959951 1.6046608 1.6639826 1.6755880 1.6881315 1.7204696 1.7369172 1.7636492 1.7698389 1.8205800 1.8286279 1.8353929 1.8839225 1.8959435 1.9091068 1.9846626 1.9912178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1719.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 702.695 Mflops Seclr4(Backtransform (CPU)) : 0.060 378.494 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.33333 0.48148 0.00000 659 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190698 -3.3189219 -3.3136153 -3.3134675 -3.3044971 -3.3044634 -1.6747618 -1.6742377 -0.7839137 -0.7821866 -0.5110644 -0.5081518 -0.4937646 -0.4913636 -0.3571323 -0.3540305 -0.1255526 -0.1209943 0.2310905 0.2315405 0.3244620 0.3276820 0.3849352 0.3896432 0.4036120 0.4039721 0.4150441 0.4175941 0.4494713 0.4562930 0.4658225 0.4698886 0.5039998 0.5089457 0.5299390 0.5322262 0.5968510 0.5998396 0.6397897 0.6430975 0.8684566 0.8688091 0.8800189 0.8811372 0.8958578 0.8960772 0.9000230 0.9002575 0.9075639 0.9079975 0.9205739 0.9220451 0.9276329 0.9278090 0.9305030 0.9343330 0.9921850 0.9922479 1.0528454 1.0559236 1.0998416 1.1016976 1.1377308 1.1441912 1.2057387 1.2124189 1.2650034 1.2669968 1.3593603 1.3678206 1.4093957 1.4121235 1.4854365 1.4983948 1.5686580 1.5890546 1.6061216 1.6206242 1.6891983 1.6918007 1.7357275 1.7428319 1.8470822 1.8548848 1.8966843 1.8992546 1.9580059 1.9588514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1747.953 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1028.208 Mflops Seclr4(Backtransform (CPU)) : 0.100 227.096 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.48148 0.08333 660 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190702 -3.3189213 -3.3136153 -3.3134674 -3.3044963 -3.3044637 -1.6747618 -1.6742377 -0.7839132 -0.7821859 -0.5110918 -0.5081702 -0.4937475 -0.4913491 -0.3571183 -0.3540194 -0.1255118 -0.1209576 0.2304652 0.2311144 0.3249122 0.3278665 0.3842151 0.3887540 0.4040657 0.4047257 0.4157809 0.4186150 0.4495592 0.4562427 0.4655785 0.4696361 0.5042410 0.5091863 0.5298846 0.5321928 0.5964700 0.5992312 0.6396663 0.6429758 0.8685675 0.8695977 0.8804029 0.8814588 0.8954402 0.8959638 0.9003739 0.9009825 0.9075470 0.9082160 0.9203678 0.9218884 0.9275570 0.9276613 0.9310164 0.9349402 0.9921348 0.9930728 1.0501201 1.0532158 1.0995660 1.1019126 1.1383101 1.1446632 1.2044424 1.2110617 1.2672071 1.2693010 1.3549131 1.3649292 1.4070729 1.4120756 1.4877053 1.4999895 1.5704828 1.5944616 1.6094849 1.6232907 1.6918571 1.6935416 1.7359201 1.7426178 1.8462645 1.8543639 1.8944082 1.8962239 1.9531379 1.9564272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 905.349 Mflops Seclr4(Backtransform (CPU)) : 0.100 226.649 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.33333 0.48148 0.16667 661 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190706 -3.3189214 -3.3136153 -3.3134672 -3.3044969 -3.3044631 -1.6747618 -1.6742377 -0.7839123 -0.7821842 -0.5111660 -0.5082195 -0.4937023 -0.4913111 -0.3570806 -0.3539889 -0.1253994 -0.1208581 0.2288298 0.2299348 0.3259441 0.3285173 0.3824470 0.3865595 0.4052838 0.4066571 0.4177653 0.4211391 0.4498218 0.4561398 0.4648817 0.4688967 0.5049299 0.5098645 0.5297267 0.5320945 0.5954062 0.5975353 0.6393446 0.6426410 0.8694106 0.8709900 0.8815302 0.8820197 0.8948396 0.8955508 0.9016798 0.9024082 0.9080322 0.9088262 0.9198301 0.9215296 0.9271526 0.9276678 0.9327297 0.9369018 0.9926492 0.9945423 1.0425534 1.0457676 1.0986117 1.1012723 1.1408320 1.1469753 1.2011017 1.2074308 1.2727745 1.2751396 1.3441693 1.3571477 1.4027809 1.4099898 1.4921594 1.5034884 1.5776854 1.6089503 1.6179151 1.6309052 1.6986833 1.6997646 1.7366135 1.7420195 1.8443494 1.8528150 1.8868037 1.8885036 1.9429654 1.9465263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1719.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 857.891 Mflops Seclr4(Backtransform (CPU)) : 0.090 252.329 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.33333 0.48148 0.25000 662 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190707 -3.3189211 -3.3136154 -3.3134673 -3.3044963 -3.3044633 -1.6747617 -1.6742379 -0.7839112 -0.7821824 -0.5112663 -0.5082870 -0.4936416 -0.4912599 -0.3570291 -0.3539475 -0.1252457 -0.1207215 0.2267014 0.2283408 0.3268405 0.3298134 0.3803542 0.3839412 0.4069668 0.4091120 0.4203623 0.4242046 0.4502243 0.4561696 0.4638502 0.4677399 0.5059550 0.5108378 0.5294677 0.5319378 0.5938862 0.5951379 0.6389306 0.6421992 0.8707287 0.8725052 0.8825004 0.8830452 0.8941924 0.8948816 0.9030421 0.9037031 0.9087779 0.9098484 0.9193284 0.9212793 0.9269610 0.9272283 0.9359480 0.9404959 0.9933164 0.9961203 1.0316042 1.0351562 1.0968155 1.0989552 1.1461679 1.1520698 1.1964642 1.2021629 1.2798197 1.2823730 1.3313275 1.3467662 1.3982860 1.4061594 1.4958458 1.5065357 1.5900975 1.6227210 1.6338259 1.6438030 1.7061720 1.7117595 1.7385141 1.7415431 1.8418795 1.8502804 1.8733613 1.8792376 1.9302116 1.9312664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4434.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1565.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 656.995 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.857 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.48148 0.33333 663 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190705 -3.3189213 -3.3136157 -3.3134677 -3.3044967 -3.3044640 -1.6747617 -1.6742380 -0.7839098 -0.7821802 -0.5113654 -0.5083542 -0.4935817 -0.4912091 -0.3569775 -0.3539065 -0.1250916 -0.1205853 0.2246682 0.2267791 0.3273559 0.3313831 0.3785139 0.3816005 0.4086988 0.4114250 0.4227760 0.4270485 0.4505951 0.4566639 0.4626460 0.4663172 0.5070854 0.5118766 0.5291535 0.5317370 0.5922772 0.5926556 0.6385412 0.6417665 0.8721296 0.8736788 0.8828164 0.8842576 0.8935582 0.8940792 0.9039986 0.9045735 0.9095760 0.9106892 0.9193341 0.9215830 0.9265903 0.9267835 0.9409980 0.9460972 0.9933597 0.9968234 1.0196934 1.0234865 1.0948612 1.0960377 1.1536532 1.1593911 1.1908467 1.1957716 1.2868440 1.2893462 1.3193044 1.3363216 1.3945533 1.4020758 1.4981930 1.5082292 1.6025230 1.6292324 1.6551706 1.6644862 1.7116345 1.7222696 1.7436587 1.7445233 1.8396327 1.8454374 1.8578054 1.8701726 1.9146113 1.9174357 1.9989737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 671.360 Mflops Seclr4(Backtransform (CPU)) : 0.110 213.644 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.48148 0.41667 664 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3190702 -3.3189208 -3.3136158 -3.3134675 -3.3044972 -3.3044646 -1.6747616 -1.6742381 -0.7839092 -0.7821789 -0.5114375 -0.5084034 -0.4935383 -0.4911724 -0.3569398 -0.3538761 -0.1249784 -0.1204852 0.2232327 0.2256578 0.3276272 0.3325823 0.3772852 0.3800029 0.4100100 0.4130547 0.4243795 0.4291091 0.4507394 0.4578085 0.4613890 0.4649868 0.5080048 0.5126812 0.5288822 0.5315638 0.5907269 0.5910997 0.6382737 0.6414603 0.8732799 0.8744640 0.8831110 0.8850021 0.8929140 0.8933695 0.9044582 0.9048572 0.9101440 0.9110055 0.9196859 0.9222189 0.9262291 0.9265886 0.9471764 0.9527798 0.9918609 0.9950471 1.0109170 1.0144717 1.0934717 1.0938378 1.1615351 1.1677151 1.1842860 1.1889808 1.2931055 1.2950259 1.3095732 1.3280451 1.3921954 1.3990440 1.4995093 1.5090069 1.6102967 1.6326680 1.6757248 1.6870076 1.7101773 1.7220547 1.7524724 1.7547609 1.8358010 1.8370049 1.8466688 1.8658785 1.9020419 1.9061502 1.9906052 1.9961123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 665.086 Mflops Seclr4(Backtransform (CPU)) : 0.110 213.644 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.33333 0.48148 0.50000 665 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3190702 -3.3189204 -3.3136153 -3.3134684 -3.3044971 -3.3044637 -1.6747616 -1.6742381 -0.7839087 -0.7821788 -0.5114638 -0.5084213 -0.4935223 -0.4911591 -0.3569262 -0.3538649 -0.1249368 -0.1204484 0.2227171 0.2252516 0.3277147 0.3330222 0.3768551 0.3794374 0.4105006 0.4136413 0.4249194 0.4298792 0.4507501 0.4588325 0.4604574 0.4644086 0.5083689 0.5129852 0.5287704 0.5314919 0.5900261 0.5906343 0.6381845 0.6413440 0.8738528 0.8745808 0.8832397 0.8852888 0.8928676 0.8929511 0.9046773 0.9048792 0.9102506 0.9111256 0.9198551 0.9225755 0.9260782 0.9264016 0.9504453 0.9562177 0.9902443 0.9928272 1.0081142 1.0115422 1.0930040 1.0930247 1.1657683 1.1744026 1.1783312 1.1851537 1.2965066 1.2982363 1.3042326 1.3246158 1.3914046 1.3979344 1.4999216 1.5092504 1.6127942 1.6337678 1.6916961 1.6923549 1.7100452 1.7157840 1.7575350 1.7608709 1.8306287 1.8328484 1.8444276 1.8655594 1.8971765 1.9009901 1.9872455 1.9886434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1579.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 641.998 Mflops Seclr4(Backtransform (CPU)) : 0.110 214.481 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.6, HORB = 0.0, DIAG = 3.1 K= 0.37037 0.37037 0.00000 666 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3193269 -3.3185235 -3.3140062 -3.3132062 -3.3045703 -3.3043935 -1.6762018 -1.6733762 -0.7858201 -0.7763371 -0.5174034 -0.5010110 -0.4994820 -0.4859886 -0.3647343 -0.3479179 -0.1375399 -0.1132415 0.2340906 0.2371632 0.3168427 0.3343967 0.3748136 0.3950937 0.4010488 0.4012517 0.4140477 0.4208516 0.4282245 0.4574400 0.4687392 0.4843687 0.4926241 0.5176700 0.5297270 0.5361922 0.5967859 0.6153459 0.6290433 0.6502517 0.8681407 0.8706260 0.8751282 0.8830340 0.8922319 0.8942074 0.9015894 0.9023228 0.9057620 0.9093435 0.9164278 0.9211287 0.9227159 0.9294349 0.9297854 0.9348954 1.0030725 1.0052605 1.0479151 1.0527311 1.0936012 1.1070220 1.1220610 1.1512236 1.2043005 1.2276194 1.2560926 1.2636453 1.3340914 1.3972811 1.3997295 1.4198894 1.4224519 1.4625586 1.5288422 1.5776224 1.6354856 1.6637795 1.6980983 1.7347971 1.7723908 1.7794372 1.8190468 1.8790433 1.8916451 1.9035283 1.9378706 1.9486421 1.9861906 1.9904020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1701.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 498.807 Mflops Seclr4(Backtransform (CPU)) : 0.100 233.173 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.6 K= 0.37037 0.37037 0.08333 667 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193266 -3.3185236 -3.3140062 -3.3132057 -3.3045694 -3.3043912 -1.6762014 -1.6733763 -0.7858200 -0.7763357 -0.5174493 -0.5009712 -0.4994956 -0.4859819 -0.3647124 -0.3479127 -0.1374975 -0.1132235 0.2331906 0.2371420 0.3176767 0.3338029 0.3744149 0.3952867 0.4008841 0.4012221 0.4146536 0.4219165 0.4285809 0.4572803 0.4683807 0.4846054 0.4926068 0.5175895 0.5298688 0.5362029 0.5969227 0.6143447 0.6290354 0.6501614 0.8664190 0.8739271 0.8755204 0.8829213 0.8927731 0.8942949 0.9015290 0.9028789 0.9062867 0.9097443 0.9157197 0.9217474 0.9225219 0.9291076 0.9300207 0.9364232 1.0039171 1.0050153 1.0424869 1.0532450 1.0932839 1.1057722 1.1239140 1.1518772 1.2036807 1.2271099 1.2550434 1.2648938 1.3318247 1.3926806 1.3969946 1.4207911 1.4261363 1.4693528 1.5218151 1.5854089 1.6438287 1.6648283 1.7009169 1.7345323 1.7721897 1.7780802 1.8178409 1.8781810 1.8863830 1.9040810 1.9352688 1.9524521 1.9821527 1.9905830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1583.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1080.110 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.075 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.37037 0.16667 668 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193265 -3.3185233 -3.3140062 -3.3132063 -3.3045704 -3.3043914 -1.6762011 -1.6733767 -0.7858201 -0.7763329 -0.5175729 -0.5008662 -0.4995339 -0.4859654 -0.3646541 -0.3478981 -0.1373841 -0.1131757 0.2308474 0.2370847 0.3191021 0.3331658 0.3733706 0.3939382 0.4011558 0.4024943 0.4162545 0.4239336 0.4300399 0.4567953 0.4674062 0.4851886 0.4925887 0.5173776 0.5301994 0.5362009 0.5972917 0.6116304 0.6289996 0.6498871 0.8655100 0.8760965 0.8788732 0.8820030 0.8934984 0.8941534 0.9015305 0.9039374 0.9061521 0.9110144 0.9139664 0.9222708 0.9229703 0.9284660 0.9298116 0.9396036 1.0043397 1.0061256 1.0316495 1.0504145 1.0924139 1.1027280 1.1282817 1.1535313 1.2028052 1.2257360 1.2504601 1.2682731 1.3277167 1.3831498 1.3962498 1.4230496 1.4232566 1.4922081 1.5056406 1.6052806 1.6637117 1.6671042 1.7090511 1.7334516 1.7714172 1.7745949 1.8147315 1.8734362 1.8740094 1.9042172 1.9319487 1.9570003 1.9739386 1.9918250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1063.868 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.075 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.37037 0.25000 669 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193272 -3.3185231 -3.3140052 -3.3132071 -3.3045701 -3.3043914 -1.6762006 -1.6733772 -0.7858196 -0.7763296 -0.5177384 -0.5007251 -0.4995863 -0.4859421 -0.3645749 -0.3478784 -0.1372284 -0.1131104 0.2278871 0.2370062 0.3188274 0.3347939 0.3720368 0.3909577 0.4010853 0.4058928 0.4183602 0.4252196 0.4330593 0.4560419 0.4661144 0.4859211 0.4926468 0.5170858 0.5305669 0.5362084 0.5977968 0.6079651 0.6289517 0.6494785 0.8660646 0.8769165 0.8803469 0.8839994 0.8939408 0.8940403 0.9021008 0.9051181 0.9061492 0.9120639 0.9134421 0.9231009 0.9242112 0.9283085 0.9291049 0.9446228 1.0034138 1.0084404 1.0187487 1.0442924 1.0913333 1.0980732 1.1346354 1.1556419 1.2029148 1.2240912 1.2411987 1.2729088 1.3257897 1.3755609 1.3954071 1.4151904 1.4268252 1.4871253 1.5241315 1.6306949 1.6694302 1.6877286 1.7188132 1.7337809 1.7701166 1.7713278 1.8112014 1.8588691 1.8661224 1.9033405 1.9274459 1.9583078 1.9632524 1.9966801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1632.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1071.927 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.907 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.37037 0.33333 670 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193279 -3.3185230 -3.3140050 -3.3132067 -3.3045703 -3.3043923 -1.6762002 -1.6733778 -0.7858203 -0.7763255 -0.5179014 -0.5005879 -0.4996379 -0.4859192 -0.3644952 -0.3478580 -0.1370718 -0.1130464 0.2251501 0.2369273 0.3169696 0.3383200 0.3707958 0.3878910 0.4010398 0.4091989 0.4203996 0.4258149 0.4366332 0.4551226 0.4648302 0.4865999 0.4928080 0.5167847 0.5308029 0.5362239 0.5983069 0.6043281 0.6289000 0.6490301 0.8676333 0.8779884 0.8787452 0.8876901 0.8936666 0.8936712 0.9030115 0.9060674 0.9061489 0.9103610 0.9159905 0.9253257 0.9256438 0.9282689 0.9286826 0.9509299 1.0025124 1.0031612 1.0120341 1.0373721 1.0903530 1.0927106 1.1423889 1.1576504 1.2035617 1.2225882 1.2295563 1.2777334 1.3262972 1.3696135 1.3947011 1.4080606 1.4313221 1.4699102 1.5581514 1.6531212 1.6720927 1.7108433 1.7147250 1.7477015 1.7683832 1.7723470 1.8082245 1.8435512 1.8588350 1.9010070 1.9164393 1.9506253 1.9576120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1579.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 650.753 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.098 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.6, HORB = 0.0, DIAG = 3.1 K= 0.37037 0.37037 0.41667 671 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193287 -3.3185230 -3.3140055 -3.3132071 -3.3045710 -3.3043928 -1.6761999 -1.6733782 -0.7858203 -0.7763220 -0.5180191 -0.5004891 -0.4996762 -0.4859025 -0.3644371 -0.3478434 -0.1369563 -0.1130003 0.2232670 0.2368686 0.3152459 0.3414954 0.3699338 0.3855940 0.4010151 0.4114416 0.4218705 0.4261297 0.4394610 0.4542695 0.4638831 0.4870725 0.4930065 0.5165583 0.5308716 0.5362235 0.5986756 0.6016868 0.6288568 0.6486759 0.8693703 0.8769250 0.8788879 0.8901224 0.8931534 0.8932099 0.9033344 0.9063413 0.9067199 0.9091249 0.9169850 0.9262283 0.9272448 0.9281509 0.9309736 0.9572840 0.9925798 1.0018582 1.0102384 1.0328870 1.0885668 1.0896807 1.1497263 1.1590352 1.2031546 1.2202581 1.2215793 1.2814463 1.3275099 1.3655973 1.3942046 1.4035182 1.4370381 1.4556505 1.5886117 1.6583417 1.6808354 1.7040652 1.7285776 1.7664329 1.7671051 1.7788196 1.8060911 1.8305702 1.8538526 1.8880352 1.9082850 1.9394799 1.9566874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1114.445 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.432 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.37037 0.37037 0.50000 672 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3193285 -3.3185213 -3.3140044 -3.3132068 -3.3045685 -3.3043917 -1.6761996 -1.6733783 -0.7858197 -0.7763207 -0.5180612 -0.5004525 -0.4996898 -0.4858954 -0.3644152 -0.3478372 -0.1369136 -0.1129827 0.2226002 0.2368481 0.3145884 0.3427481 0.3696299 0.3847328 0.4010112 0.4122249 0.4224135 0.4262466 0.4405645 0.4538960 0.4635394 0.4872504 0.4931147 0.5164780 0.5308715 0.5362369 0.5988184 0.6007296 0.6288464 0.6485553 0.8704481 0.8761988 0.8794848 0.8912469 0.8930445 0.8934172 0.9036200 0.9064193 0.9070741 0.9088804 0.9173533 0.9270766 0.9272093 0.9281994 0.9334749 0.9602319 0.9882429 1.0016634 1.0086156 1.0317909 1.0870376 1.0894933 1.1530665 1.1596093 1.2021146 1.2172216 1.2212686 1.2828711 1.3280826 1.3641637 1.3940301 1.4020746 1.4444987 1.4452596 1.6035517 1.6544255 1.6867544 1.6986056 1.7356736 1.7654538 1.7789338 1.7817575 1.8053144 1.8254297 1.8525506 1.8764097 1.9077886 1.9349495 1.9559552 1.9963807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1818.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 997.615 Mflops Seclr4(Backtransform (CPU)) : 0.120 194.311 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.40741 0.00000 673 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193353 -3.3187533 -3.3137844 -3.3132043 -3.3045441 -3.3044168 -1.6754575 -1.6734085 -0.7866043 -0.7798527 -0.5157035 -0.5026240 -0.4993953 -0.4883929 -0.3604880 -0.3484726 -0.1319471 -0.1141451 0.2299806 0.2322052 0.3186941 0.3326886 0.3766503 0.3946209 0.4042051 0.4070642 0.4179742 0.4214633 0.4345631 0.4602114 0.4663177 0.4804182 0.4935578 0.5183543 0.5255344 0.5363555 0.5895077 0.6037132 0.6297150 0.6446563 0.8683856 0.8721837 0.8760361 0.8828101 0.8942622 0.8948941 0.9019402 0.9023948 0.9066791 0.9090031 0.9177612 0.9228311 0.9237121 0.9292464 0.9295601 0.9365915 0.9990820 1.0013369 1.0475606 1.0535741 1.0933283 1.1092404 1.1308139 1.1600896 1.1947577 1.2279290 1.2530421 1.2689024 1.3476196 1.4066364 1.4153886 1.4266128 1.4486552 1.4784290 1.5284989 1.5867480 1.6226611 1.6603778 1.6863098 1.7075360 1.7471195 1.7641155 1.8347374 1.8696691 1.8915765 1.8988510 1.9390110 1.9420929 1.9917851 1.9953732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1719.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 808.302 Mflops Seclr4(Backtransform (CPU)) : 0.100 232.258 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.37037 0.40741 0.08333 674 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193349 -3.3187532 -3.3137845 -3.3132049 -3.3045439 -3.3044146 -1.6754571 -1.6734085 -0.7866040 -0.7798517 -0.5157430 -0.5026189 -0.4993861 -0.4883860 -0.3604657 -0.3484616 -0.1319056 -0.1141188 0.2291972 0.2321250 0.3192637 0.3321281 0.3763740 0.3937860 0.4052098 0.4071821 0.4183729 0.4228178 0.4347533 0.4599800 0.4659885 0.4805899 0.4935778 0.5183546 0.5255831 0.5363505 0.5895691 0.6027965 0.6296926 0.6445589 0.8677744 0.8736332 0.8766957 0.8828259 0.8944857 0.8950868 0.9018540 0.9030730 0.9067111 0.9094108 0.9172028 0.9230880 0.9237812 0.9289974 0.9296417 0.9376935 0.9987745 1.0021094 1.0433257 1.0523962 1.0926764 1.1080915 1.1325197 1.1609842 1.1945858 1.2274601 1.2540251 1.2702694 1.3442935 1.4056550 1.4097305 1.4265502 1.4489994 1.4879192 1.5211663 1.5935512 1.6313856 1.6610196 1.6900086 1.7076047 1.7473089 1.7632067 1.8328830 1.8681564 1.8900784 1.8964006 1.9332670 1.9469541 1.9873489 1.9978780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1679.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 766.732 Mflops Seclr4(Backtransform (CPU)) : 0.120 192.529 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.37037 0.40741 0.16667 675 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193352 -3.3187533 -3.3137844 -3.3132053 -3.3045451 -3.3044152 -1.6754569 -1.6734088 -0.7866035 -0.7798490 -0.5158496 -0.5026084 -0.4993611 -0.4883689 -0.3604044 -0.3484315 -0.1317944 -0.1140490 0.2271452 0.2318946 0.3200884 0.3314168 0.3756647 0.3915473 0.4068933 0.4086989 0.4194947 0.4259838 0.4354416 0.4592911 0.4651195 0.4809805 0.4936560 0.5183373 0.5256964 0.5363501 0.5897347 0.6002737 0.6296181 0.6442967 0.8674801 0.8752173 0.8796080 0.8820437 0.8944485 0.8951598 0.9021266 0.9042218 0.9067493 0.9104855 0.9159449 0.9231401 0.9245714 0.9286091 0.9295029 0.9403003 0.9981029 1.0038522 1.0335170 1.0471742 1.0910203 1.1048685 1.1369069 1.1634256 1.1948681 1.2260975 1.2553110 1.2740120 1.3366625 1.3995212 1.4042636 1.4242815 1.4478628 1.5049469 1.5123464 1.6108823 1.6513630 1.6626821 1.7006585 1.7075972 1.7477708 1.7609130 1.8281598 1.8637948 1.8813413 1.8938106 1.9274115 1.9491694 1.9787146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 628.922 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.774 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.37037 0.40741 0.25000 676 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193352 -3.3187531 -3.3137840 -3.3132052 -3.3045447 -3.3044149 -1.6754566 -1.6734091 -0.7866026 -0.7798450 -0.5159930 -0.5025980 -0.4993245 -0.4883450 -0.3603200 -0.3483898 -0.1316416 -0.1139532 0.2245142 0.2315720 0.3193916 0.3324460 0.3747775 0.3887911 0.4071803 0.4126544 0.4210332 0.4293869 0.4369415 0.4582364 0.4639827 0.4814110 0.4938490 0.5182826 0.5258284 0.5363567 0.5899616 0.5967893 0.6295309 0.6439323 0.8682056 0.8763446 0.8809949 0.8835684 0.8943274 0.8951380 0.9032881 0.9054493 0.9069085 0.9124428 0.9147014 0.9236002 0.9257238 0.9288622 0.9295076 0.9447481 0.9972249 1.0052386 1.0215039 1.0385456 1.0889751 1.0998364 1.1434948 1.1668218 1.1963221 1.2239655 1.2541379 1.2793164 1.3296061 1.3921515 1.3998523 1.4204975 1.4471482 1.4881754 1.5429230 1.6325158 1.6632693 1.6763921 1.7057266 1.7185206 1.7484280 1.7589495 1.8226545 1.8569204 1.8666946 1.8935751 1.9211829 1.9457877 1.9696172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 665.086 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.665 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.37037 0.40741 0.33333 677 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193359 -3.3187529 -3.3137838 -3.3132058 -3.3045450 -3.3044156 -1.6754562 -1.6734096 -0.7866018 -0.7798417 -0.5161339 -0.5025926 -0.4992856 -0.4883212 -0.3602362 -0.3483488 -0.1314881 -0.1138582 0.2220466 0.2312445 0.3174712 0.3348587 0.3739569 0.3863193 0.4073378 0.4163979 0.4225564 0.4319900 0.4392053 0.4570301 0.4628658 0.4817371 0.4941518 0.5181819 0.5258974 0.5363623 0.5901743 0.5932601 0.6294487 0.6435550 0.8696790 0.8771324 0.8798528 0.8866677 0.8940278 0.8946950 0.9038589 0.9061511 0.9073597 0.9121017 0.9156852 0.9248928 0.9264774 0.9285607 0.9315000 0.9508572 0.9957633 1.0020111 1.0125106 1.0293188 1.0871359 1.0943330 1.1514594 1.1700649 1.1982216 1.2210720 1.2499286 1.2849941 1.3258683 1.3865196 1.3949195 1.4165149 1.4474920 1.4743981 1.5744354 1.6515636 1.6656420 1.6964254 1.7031926 1.7398317 1.7494265 1.7609944 1.8179172 1.8479232 1.8513977 1.8951653 1.9090372 1.9379085 1.9625658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5053.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 667.426 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.37037 0.40741 0.41667 678 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193362 -3.3187525 -3.3137830 -3.3132056 -3.3045448 -3.3044167 -1.6754560 -1.6734098 -0.7866012 -0.7798383 -0.5162356 -0.5025911 -0.4992557 -0.4883034 -0.3601743 -0.3483183 -0.1313751 -0.1137889 0.2203288 0.2310029 0.3158071 0.3369728 0.3733932 0.3846385 0.4074476 0.4188717 0.4236671 0.4337434 0.4411671 0.4560679 0.4620443 0.4819111 0.4944575 0.5180914 0.5258925 0.5363683 0.5903110 0.5906628 0.6293911 0.6432736 0.8712237 0.8771769 0.8794160 0.8888464 0.8936201 0.8939659 0.9043600 0.9064835 0.9079961 0.9112729 0.9168018 0.9259147 0.9269148 0.9282790 0.9364807 0.9574754 0.9904292 0.9973003 1.0074324 1.0240468 1.0859193 1.0902447 1.1586883 1.1723754 1.1996180 1.2178445 1.2455074 1.2895744 1.3247640 1.3829349 1.3911930 1.4132125 1.4482606 1.4656813 1.6010549 1.6628083 1.6694292 1.6882600 1.7189869 1.7449640 1.7648295 1.7691592 1.8148600 1.8349410 1.8440130 1.8893046 1.8998436 1.9295001 1.9573497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1607.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 661.189 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.809 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.37037 0.40741 0.50000 679 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193361 -3.3187534 -3.3137828 -3.3132061 -3.3045452 -3.3044155 -1.6754559 -1.6734100 -0.7866010 -0.7798370 -0.5162726 -0.5025909 -0.4992442 -0.4882968 -0.3601518 -0.3483077 -0.1313335 -0.1137637 0.2197172 0.2309139 0.3151794 0.3377815 0.3731923 0.3840405 0.4074882 0.4197026 0.4240728 0.4344319 0.4418855 0.4557083 0.4617370 0.4819690 0.4945893 0.5180552 0.5258750 0.5363664 0.5896678 0.5903979 0.6293749 0.6431633 0.8720229 0.8767588 0.8793677 0.8896871 0.8936033 0.8937941 0.9045757 0.9065871 0.9081962 0.9108058 0.9171251 0.9262464 0.9273013 0.9276489 0.9393787 0.9608128 0.9862860 0.9964043 1.0044108 1.0230551 1.0854858 1.0887551 1.1618194 1.1732077 1.2000386 1.2162227 1.2437631 1.2913719 1.3246196 1.3816882 1.3898475 1.4118520 1.4486891 1.4626773 1.6127329 1.6666986 1.6751061 1.6774474 1.7270509 1.7434132 1.7711860 1.7790225 1.8140177 1.8287740 1.8412172 1.8782759 1.9026809 1.9251207 1.9548616 1.9973285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3872.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 651.513 Mflops Seclr4(Backtransform (CPU)) : 0.090 251.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.37037 0.44444 0.00000 680 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193000 -3.3189487 -3.3135949 -3.3132441 -3.3045184 -3.3044403 -1.6748049 -1.6735629 -0.7867561 -0.7827172 -0.5134471 -0.5052455 -0.4978790 -0.4909226 -0.3569086 -0.3496991 -0.1268131 -0.1159448 0.2272193 0.2285442 0.3213018 0.3303065 0.3793712 0.3911453 0.4085457 0.4111803 0.4198944 0.4215388 0.4424747 0.4618748 0.4638523 0.4756889 0.4967697 0.5139295 0.5268544 0.5356209 0.5850436 0.5938345 0.6314304 0.6401947 0.8690743 0.8717551 0.8779610 0.8823121 0.8957821 0.8960097 0.9019660 0.9022532 0.9070270 0.9086723 0.9194385 0.9232383 0.9259655 0.9290960 0.9302399 0.9373615 0.9936033 0.9961971 1.0503151 1.0547101 1.0948377 1.1075469 1.1391920 1.1608235 1.1946330 1.2221466 1.2559795 1.2694539 1.3622553 1.4003807 1.4278122 1.4326138 1.4762476 1.5065219 1.5293350 1.5939877 1.6070105 1.6474416 1.6769544 1.6849095 1.7277622 1.7459271 1.8491972 1.8616177 1.8846934 1.8997189 1.9422440 1.9442671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1188.138 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.976 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.44444 0.08333 681 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193006 -3.3189484 -3.3135948 -3.3132441 -3.3045181 -3.3044400 -1.6748046 -1.6735630 -0.7867557 -0.7827162 -0.5134798 -0.5052540 -0.4978674 -0.4909151 -0.3568863 -0.3496839 -0.1267727 -0.1159119 0.2265762 0.2283606 0.3216011 0.3298787 0.3790765 0.3903257 0.4096527 0.4115888 0.4201391 0.4229060 0.4426111 0.4615629 0.4636634 0.4756982 0.4968617 0.5140628 0.5267693 0.5356078 0.5849556 0.5930648 0.6313920 0.6401145 0.8690578 0.8724916 0.8786357 0.8824691 0.8955868 0.8960578 0.9020293 0.9030486 0.9071969 0.9089430 0.9190857 0.9231215 0.9260526 0.9290948 0.9302876 0.9381371 0.9933597 0.9969039 1.0465216 1.0524648 1.0940428 1.1066505 1.1406813 1.1617940 1.1948084 1.2219380 1.2579352 1.2711343 1.3583343 1.3983648 1.4221687 1.4332777 1.4768142 1.5120996 1.5257825 1.5997487 1.6142396 1.6482320 1.6809239 1.6862177 1.7283253 1.7454169 1.8471753 1.8607985 1.8833986 1.8970641 1.9366416 1.9465131 1.9970700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1603.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1069.324 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.645 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.44444 0.16667 682 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193008 -3.3189485 -3.3135945 -3.3132442 -3.3045186 -3.3044399 -1.6748044 -1.6735632 -0.7867544 -0.7827138 -0.5135680 -0.5052782 -0.4978366 -0.4908957 -0.3568254 -0.3496416 -0.1266617 -0.1158237 0.2248819 0.2278442 0.3219182 0.3292388 0.3783747 0.3883673 0.4113308 0.4137461 0.4210762 0.4262510 0.4430521 0.4606974 0.4631090 0.4756677 0.4971404 0.5144346 0.5265233 0.5355796 0.5847042 0.5909315 0.6312902 0.6398946 0.8694394 0.8738857 0.8805004 0.8821825 0.8951531 0.8960908 0.9028802 0.9043922 0.9073902 0.9098386 0.9181386 0.9229081 0.9264786 0.9290179 0.9308308 0.9403885 0.9929583 0.9984389 1.0371541 1.0453002 1.0919072 1.1036114 1.1449965 1.1651086 1.1953769 1.2209847 1.2627145 1.2758821 1.3483381 1.3926866 1.4136333 1.4307336 1.4771397 1.5082533 1.5382524 1.6126496 1.6318942 1.6505071 1.6900401 1.6924161 1.7301909 1.7441131 1.8425524 1.8581963 1.8788725 1.8899210 1.9291055 1.9442406 1.9890004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1062.497 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.208 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.44444 0.25000 683 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193008 -3.3189485 -3.3135946 -3.3132450 -3.3045187 -3.3044401 -1.6748042 -1.6735634 -0.7867528 -0.7827103 -0.5136869 -0.5053125 -0.4977949 -0.4908693 -0.3567423 -0.3495840 -0.1265095 -0.1157026 0.2226767 0.2271270 0.3211265 0.3296339 0.3775873 0.3861706 0.4121030 0.4175466 0.4226717 0.4304715 0.4438344 0.4595036 0.4622780 0.4754885 0.4976013 0.5149566 0.5261426 0.5355179 0.5843387 0.5879451 0.6311551 0.6395935 0.8703885 0.8751532 0.8816024 0.8830393 0.8947912 0.8957050 0.9039628 0.9054957 0.9079075 0.9113720 0.9171298 0.9229046 0.9268884 0.9287526 0.9328502 0.9443568 0.9924655 0.9997874 1.0250069 1.0344742 1.0891049 1.0986883 1.1517909 1.1706977 1.1958956 1.2189962 1.2680207 1.2826453 1.3364363 1.3845032 1.4062887 1.4254759 1.4772301 1.4980346 1.5636211 1.6253259 1.6504914 1.6585414 1.6954230 1.7097863 1.7338818 1.7433837 1.8373448 1.8526745 1.8683990 1.8839003 1.9207409 1.9361760 1.9812941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1658.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1141.084 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.445 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.37037 0.44444 0.33333 684 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193013 -3.3189483 -3.3135949 -3.3132447 -3.3045188 -3.3044406 -1.6748040 -1.6735636 -0.7867513 -0.7827069 -0.5138043 -0.5053477 -0.4977534 -0.4908430 -0.3566591 -0.3495264 -0.1263565 -0.1155819 0.2205760 0.2264056 0.3195450 0.3308422 0.3769272 0.3843550 0.4126648 0.4205796 0.4248165 0.4347313 0.4446797 0.4583694 0.4613204 0.4751246 0.4981673 0.5154937 0.5257008 0.5354552 0.5839277 0.5848885 0.6310275 0.6392946 0.8716757 0.8760400 0.8810968 0.8853419 0.8944157 0.8952067 0.9046755 0.9060136 0.9087417 0.9125255 0.9165938 0.9235058 0.9271804 0.9282470 0.9370762 0.9501069 0.9915142 0.9987418 1.0136217 1.0228049 1.0865197 1.0935073 1.1599094 1.1771823 1.1956832 1.2160694 1.2716738 1.2900145 1.3264969 1.3757098 1.4009326 1.4191841 1.4775014 1.4906533 1.5888585 1.6330942 1.6580031 1.6811405 1.6988883 1.7242357 1.7431081 1.7477696 1.8332442 1.8453562 1.8528412 1.8826786 1.9085097 1.9252136 1.9751043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1779.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 1023.945 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.271 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.44444 0.41667 685 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193018 -3.3189477 -3.3135951 -3.3132449 -3.3045188 -3.3044416 -1.6748040 -1.6735638 -0.7867503 -0.7827040 -0.5138891 -0.5053741 -0.4977235 -0.4908236 -0.3565984 -0.3494840 -0.1262443 -0.1154935 0.2190956 0.2258767 0.3182274 0.3318908 0.3764990 0.3832109 0.4130502 0.4221494 0.4267194 0.4385683 0.4447095 0.4577989 0.4604676 0.4747104 0.4986685 0.5159024 0.5253202 0.5353950 0.5825097 0.5836898 0.6309357 0.6390724 0.8730038 0.8763381 0.8807236 0.8868607 0.8938725 0.8945729 0.9052793 0.9064363 0.9093109 0.9123310 0.9170148 0.9240776 0.9272872 0.9278757 0.9430979 0.9569123 0.9885342 0.9939883 1.0058444 1.0155869 1.0847547 1.0897587 1.1670841 1.1829443 1.1945061 1.2129247 1.2729432 1.2961979 1.3206522 1.3685665 1.3977822 1.4140224 1.4778834 1.4865769 1.6073821 1.6360021 1.6672006 1.6942246 1.7037121 1.7244121 1.7571896 1.7628219 1.8310619 1.8372097 1.8391254 1.8835146 1.8948027 1.9148658 1.9698268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1602.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 656.723 Mflops Seclr4(Backtransform (CPU)) : 0.110 214.481 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 3.0 K= 0.37037 0.44444 0.50000 686 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193021 -3.3189482 -3.3135953 -3.3132454 -3.3045194 -3.3044405 -1.6748039 -1.6735639 -0.7867498 -0.7827029 -0.5139202 -0.5053838 -0.4977120 -0.4908163 -0.3565763 -0.3494688 -0.1262032 -0.1154614 0.2185645 0.2256829 0.3177350 0.3322826 0.3763522 0.3828236 0.4131883 0.4226228 0.4274255 0.4407266 0.4439685 0.4577507 0.4600818 0.4745225 0.4988737 0.5160529 0.5251714 0.5353675 0.5816600 0.5835679 0.6309073 0.6389877 0.8735859 0.8762538 0.8807374 0.8872957 0.8939355 0.8943110 0.9054127 0.9064183 0.9095690 0.9121019 0.9172871 0.9243659 0.9273920 0.9275255 0.9464624 0.9605464 0.9853132 0.9916745 1.0023772 1.0141786 1.0841366 1.0884063 1.1701426 1.1856840 1.1934224 1.2113874 1.2730272 1.2987641 1.3188548 1.3657471 1.3967639 1.4120246 1.4780999 1.4852813 1.6141569 1.6364866 1.6741912 1.6905229 1.7133813 1.7208107 1.7623600 1.7738061 1.8300597 1.8320061 1.8347618 1.8789806 1.8943204 1.9087558 1.9671611 1.9964892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1704.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 666.352 Mflops Seclr4(Backtransform (CPU)) : 0.110 205.234 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.37037 0.48148 0.00000 687 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192235 -3.3191058 -3.3134405 -3.3133234 -3.3044920 -3.3044658 -1.6742636 -1.6738477 -0.7861859 -0.7848421 -0.5108310 -0.5080406 -0.4958266 -0.4934511 -0.3539349 -0.3515319 -0.1223402 -0.1186849 0.2259987 0.2264360 0.3243172 0.3274211 0.3829176 0.3869980 0.4117575 0.4128445 0.4208270 0.4212623 0.4501896 0.4568826 0.4670414 0.4711261 0.5015630 0.5075466 0.5304257 0.5336383 0.5840620 0.5870226 0.6337550 0.6366349 0.8700548 0.8708150 0.8799351 0.8815958 0.8964399 0.8964450 0.9019983 0.9021187 0.9075941 0.9081851 0.9208008 0.9223505 0.9273684 0.9283182 0.9332943 0.9363429 0.9906658 0.9917124 1.0534047 1.0548976 1.0983253 1.1032084 1.1471278 1.1546914 1.2028806 1.2129808 1.2614253 1.2664395 1.3762751 1.3891638 1.4350091 1.4362131 1.4992443 1.5124492 1.5517869 1.5827668 1.6057716 1.6255096 1.6724374 1.6737231 1.7225279 1.7300271 1.8551384 1.8572684 1.8882448 1.8956199 1.9441779 1.9454260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 661.202 Mflops Seclr4(Backtransform (CPU)) : 0.090 250.346 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.37037 0.48148 0.08333 688 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192235 -3.3191062 -3.3134402 -3.3133228 -3.3044920 -3.3044657 -1.6742636 -1.6738477 -0.7861851 -0.7848410 -0.5108566 -0.5080584 -0.4958161 -0.4934421 -0.3539135 -0.3515130 -0.1223006 -0.1186481 0.2255147 0.2261125 0.3243501 0.3272036 0.3824887 0.3863690 0.4127137 0.4135639 0.4212974 0.4223162 0.4502430 0.4567902 0.4667968 0.4709705 0.5017028 0.5077034 0.5303430 0.5335979 0.5837535 0.5864690 0.6337030 0.6365698 0.8702821 0.8713560 0.8803658 0.8816115 0.8961737 0.8964344 0.9023816 0.9027892 0.9078455 0.9083120 0.9205601 0.9223058 0.9274936 0.9283544 0.9335882 0.9368967 0.9907395 0.9921534 1.0498670 1.0519052 1.0975806 1.1024759 1.1483979 1.1557800 1.2031818 1.2131297 1.2635732 1.2684538 1.3724973 1.3860956 1.4309641 1.4352470 1.4998009 1.5121622 1.5558791 1.5885377 1.6090530 1.6272419 1.6761103 1.6765747 1.7230738 1.7300545 1.8538037 1.8568221 1.8859846 1.8931611 1.9406026 1.9442749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1585.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1215.694 Mflops Seclr4(Backtransform (CPU)) : 0.100 224.422 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.48148 0.16667 689 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192239 -3.3191059 -3.3134398 -3.3133227 -3.3044917 -3.3044654 -1.6742636 -1.6738477 -0.7861832 -0.7848386 -0.5109250 -0.5081061 -0.4957890 -0.4934192 -0.3538562 -0.3514616 -0.1221918 -0.1185463 0.2242215 0.2252270 0.3242500 0.3267787 0.3814999 0.3849078 0.4143993 0.4156048 0.4230553 0.4251734 0.4504320 0.4565549 0.4660571 0.4704855 0.5021210 0.5081600 0.5300988 0.5334622 0.5828968 0.5849205 0.6335666 0.6363966 0.8711697 0.8724716 0.8812665 0.8819313 0.8958481 0.8962028 0.9034686 0.9041336 0.9082174 0.9090681 0.9201829 0.9219536 0.9277302 0.9284860 0.9350936 0.9386811 0.9910166 0.9932121 1.0407307 1.0434612 1.0951990 1.0997769 1.1525711 1.1596451 1.2036162 1.2129927 1.2694612 1.2740956 1.3624020 1.3777024 1.4238276 1.4304233 1.5006335 1.5103788 1.5687745 1.6001138 1.6199126 1.6322633 1.6844346 1.6867384 1.7250711 1.7303873 1.8507043 1.8549423 1.8797071 1.8861591 1.9330785 1.9384730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3850.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.269 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.37037 0.48148 0.25000 690 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192242 -3.3191058 -3.3134401 -3.3133229 -3.3044920 -3.3044659 -1.6742635 -1.6738478 -0.7861808 -0.7848357 -0.5110178 -0.5081711 -0.4957526 -0.4933884 -0.3537784 -0.3513921 -0.1220431 -0.1184075 0.2225070 0.2240259 0.3236546 0.3266036 0.3804578 0.3833443 0.4157405 0.4179138 0.4261627 0.4291914 0.4508657 0.4563489 0.4648511 0.4696336 0.5027658 0.5088332 0.5297115 0.5332450 0.5816760 0.5827426 0.6333852 0.6361604 0.8723468 0.8737922 0.8821037 0.8825727 0.8953184 0.8957450 0.9046553 0.9052865 0.9090576 0.9103049 0.9195927 0.9216155 0.9277661 0.9283313 0.9379008 0.9421336 0.9913350 0.9942606 1.0283617 1.0314244 1.0916384 1.0954260 1.1594417 1.1663048 1.2032542 1.2117899 1.2777122 1.2823096 1.3487653 1.3658919 1.4167057 1.4236731 1.5012258 1.5078678 1.5856295 1.6080720 1.6388568 1.6424435 1.6946205 1.7012766 1.7300276 1.7326747 1.8471597 1.8517178 1.8693178 1.8765327 1.9230158 1.9283249 1.9973548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1593.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1157.141 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.271 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.37037 0.48148 0.33333 691 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192245 -3.3191063 -3.3134410 -3.3133240 -3.3044927 -3.3044663 -1.6742635 -1.6738479 -0.7861787 -0.7848328 -0.5111100 -0.5082365 -0.4957168 -0.4933583 -0.3537004 -0.3513228 -0.1218938 -0.1182687 0.2208439 0.2228384 0.3227594 0.3266694 0.3796496 0.3821220 0.4167890 0.4195818 0.4296515 0.4332969 0.4515889 0.4564659 0.4632702 0.4684531 0.5035039 0.5095772 0.5292555 0.5329810 0.5803510 0.5805323 0.6332079 0.6359266 0.8734076 0.8748140 0.8822701 0.8837566 0.8947766 0.8951241 0.9053304 0.9058312 0.9100269 0.9114041 0.9190288 0.9214069 0.9275037 0.9278276 0.9428821 0.9475531 0.9910224 0.9940780 1.0155926 1.0184920 1.0881453 1.0909866 1.1676515 1.1743531 1.2015237 1.2093903 1.2870262 1.2917570 1.3343263 1.3528827 1.4110344 1.4171587 1.5017218 1.5058816 1.5989212 1.6118699 1.6548894 1.6647378 1.7015147 1.7109212 1.7409903 1.7418350 1.8441970 1.8467730 1.8561039 1.8687255 1.9105973 1.9160732 1.9895951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4011.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1592.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 647.657 Mflops Seclr4(Backtransform (CPU)) : 0.120 197.762 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.37037 0.48148 0.41667 692 MATRIX SIZE 1027 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3192248 -3.3191068 -3.3134415 -3.3133244 -3.3044931 -3.3044673 -1.6742635 -1.6738480 -0.7861771 -0.7848306 -0.5111770 -0.5082842 -0.4956912 -0.4933360 -0.3536436 -0.3512721 -0.1217845 -0.1181668 0.2196561 0.2219784 0.3220366 0.3267511 0.3791639 0.3813910 0.4174854 0.4205921 0.4321576 0.4364164 0.4523649 0.4571704 0.4615930 0.4672251 0.5041245 0.5101776 0.5288636 0.5327517 0.5787496 0.5794596 0.6330818 0.6357530 0.8742794 0.8753126 0.8823979 0.8845329 0.8941291 0.8946124 0.9058999 0.9061804 0.9105843 0.9118587 0.9191801 0.9217112 0.9273352 0.9275661 0.9494250 0.9543497 0.9885970 0.9908800 1.0062611 1.0094082 1.0857218 1.0878482 1.1749436 1.1819478 1.1985666 1.2064391 1.2966654 1.3008425 1.3209867 1.3411757 1.4075049 1.4125272 1.5021683 1.5046733 1.6060347 1.6132280 1.6718399 1.6855234 1.7021301 1.7107092 1.7544858 1.7580012 1.8377844 1.8385633 1.8490705 1.8668305 1.8982378 1.9044045 1.9821206 1.9927091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4047.137 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1606.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 665.283 Mflops Seclr4(Backtransform (CPU)) : 0.110 217.002 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.37037 0.48148 0.50000 693 MATRIX SIZE 1030 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3192255 -3.3191063 -3.3134421 -3.3133245 -3.3044932 -3.3044679 -1.6742636 -1.6738481 -0.7861766 -0.7848301 -0.5112020 -0.5083017 -0.4956816 -0.4933285 -0.3536227 -0.3512535 -0.1217445 -0.1181294 0.2192271 0.2216650 0.3217675 0.3267789 0.3790043 0.3811515 0.4177326 0.4209370 0.4330241 0.4376038 0.4527142 0.4578132 0.4606587 0.4666414 0.5043724 0.5104059 0.5287042 0.5326609 0.5781105 0.5790955 0.6330336 0.6356923 0.8746162 0.8753772 0.8824818 0.8847899 0.8940061 0.8941123 0.9059767 0.9063023 0.9108012 0.9117798 0.9191740 0.9218788 0.9272872 0.9273083 0.9531680 0.9581516 0.9857216 0.9879057 1.0031265 1.0070548 1.0848684 1.0867349 1.1781185 1.1858895 1.1962754 1.2048142 1.3040691 1.3054951 1.3122087 1.3355617 1.4063230 1.4108385 1.5024027 1.5042360 1.6082763 1.6134358 1.6811092 1.6961030 1.6998085 1.7071993 1.7611389 1.7667714 1.8324822 1.8327731 1.8495775 1.8674683 1.8931417 1.8980132 1.9783143 1.9875278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1789.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 1001.158 Mflops Seclr4(Backtransform (CPU)) : 0.120 196.608 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.40741 0.40741 0.00000 694 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3193794 -3.3189576 -3.3135883 -3.3131691 -3.3045260 -3.3044336 -1.6748195 -1.6733336 -0.7877079 -0.7828960 -0.5142667 -0.5020850 -0.5014432 -0.4907653 -0.3568169 -0.3482492 -0.1272593 -0.1142283 0.2259039 0.2276082 0.3201041 0.3315513 0.3770905 0.3914724 0.4097027 0.4141504 0.4225087 0.4245045 0.4377542 0.4627187 0.4642172 0.4789979 0.4929485 0.5195506 0.5221994 0.5370623 0.5805549 0.5917881 0.6283934 0.6392789 0.8687799 0.8744051 0.8756392 0.8827409 0.8952803 0.8956683 0.9025855 0.9029816 0.9065238 0.9086519 0.9184896 0.9238792 0.9239578 0.9296701 0.9303506 0.9379896 0.9942495 0.9987903 1.0494357 1.0534443 1.0910838 1.1103296 1.1395066 1.1737666 1.1835204 1.2325065 1.2453863 1.2707589 1.3630665 1.4274478 1.4376815 1.4433311 1.4675707 1.4782425 1.5280081 1.5933064 1.6118847 1.6571095 1.6798860 1.6823555 1.7174968 1.7472283 1.8556448 1.8632616 1.8774394 1.9021640 1.9340450 1.9390841 1.9916569 1.9950633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1696.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 904.836 Mflops Seclr4(Backtransform (CPU)) : 0.080 290.894 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.40741 0.40741 0.08333 695 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193792 -3.3189576 -3.3135881 -3.3131685 -3.3045248 -3.3044318 -1.6748192 -1.6733337 -0.7877071 -0.7828949 -0.5143008 -0.5020996 -0.5014231 -0.4907601 -0.3567919 -0.3482321 -0.1272189 -0.1141967 0.2252634 0.2275174 0.3203322 0.3308459 0.3770187 0.3907053 0.4110294 0.4141557 0.4240493 0.4248207 0.4378724 0.4624767 0.4638656 0.4792730 0.4928622 0.5196046 0.5221251 0.5370800 0.5805986 0.5909521 0.6283928 0.6392092 0.8688156 0.8746854 0.8768764 0.8828544 0.8955120 0.8959358 0.9027182 0.9037659 0.9069573 0.9090604 0.9182687 0.9239786 0.9243599 0.9296322 0.9303888 0.9391107 0.9940723 0.9993004 1.0450238 1.0517436 1.0901570 1.1087543 1.1415060 1.1749665 1.1843032 1.2323063 1.2475582 1.2721256 1.3594503 1.4239166 1.4378323 1.4424953 1.4535642 1.4981747 1.5202968 1.5985459 1.6215050 1.6573370 1.6815068 1.6863291 1.7177213 1.7466145 1.8522188 1.8634437 1.8770426 1.8995199 1.9295531 1.9422121 1.9873194 1.9996722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1721.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 757.066 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.271 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.40741 0.40741 0.16667 696 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193796 -3.3189578 -3.3135882 -3.3131695 -3.3045265 -3.3044322 -1.6748191 -1.6733339 -0.7877059 -0.7828922 -0.5143937 -0.5021420 -0.5013714 -0.4907473 -0.3567235 -0.3481858 -0.1271102 -0.1141120 0.2235578 0.2272674 0.3203248 0.3296453 0.3768282 0.3888681 0.4141615 0.4145862 0.4256829 0.4278713 0.4383181 0.4617379 0.4629312 0.4799455 0.4926118 0.5197220 0.5219288 0.5370740 0.5807246 0.5886398 0.6283716 0.6390170 0.8690595 0.8751671 0.8797019 0.8821168 0.8952978 0.8957468 0.9031756 0.9050767 0.9068829 0.9101740 0.9171154 0.9237851 0.9249333 0.9293348 0.9305595 0.9414356 0.9936022 1.0004340 1.0349908 1.0449261 1.0877025 1.1045114 1.1465719 1.1779690 1.1871727 1.2318367 1.2523116 1.2760431 1.3501574 1.4165623 1.4372887 1.4393957 1.4402628 1.5048981 1.5271342 1.6110471 1.6429259 1.6578782 1.6863173 1.6976586 1.7181727 1.7451951 1.8449666 1.8596463 1.8746250 1.8925658 1.9234710 1.9438897 1.9793762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5008.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1724.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 701.248 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.774 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.40741 0.40741 0.25000 697 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193791 -3.3189575 -3.3135877 -3.3131690 -3.3045262 -3.3044322 -1.6748188 -1.6733341 -0.7877039 -0.7828878 -0.5145185 -0.5021990 -0.5013018 -0.4907294 -0.3566287 -0.3481222 -0.1269609 -0.1139957 0.2213311 0.2269280 0.3188304 0.3296664 0.3765786 0.3868533 0.4141782 0.4191898 0.4268876 0.4323601 0.4394866 0.4605396 0.4616995 0.4807967 0.4922687 0.5198489 0.5216590 0.5370860 0.5808998 0.5854154 0.6283503 0.6387589 0.8700917 0.8762939 0.8811277 0.8830371 0.8951927 0.8955658 0.9043677 0.9064667 0.9072261 0.9125637 0.9156947 0.9242744 0.9257782 0.9292618 0.9320067 0.9456386 0.9929600 1.0010055 1.0229379 1.0341669 1.0846669 1.0985443 1.1538501 1.1816684 1.1918668 1.2312476 1.2564129 1.2822145 1.3391274 1.4096415 1.4275866 1.4314949 1.4399978 1.4912167 1.5584456 1.6244932 1.6587645 1.6673531 1.6934257 1.7160809 1.7188132 1.7448101 1.8379188 1.8527577 1.8669010 1.8871331 1.9169868 1.9422977 1.9694550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1744.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1301.935 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.286 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.40741 0.33333 698 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193799 -3.3189576 -3.3135880 -3.3131686 -3.3045266 -3.3044327 -1.6748186 -1.6733344 -0.7877026 -0.7828836 -0.5146418 -0.5022555 -0.5012345 -0.4907119 -0.3565343 -0.3480588 -0.1268112 -0.1138802 0.2192071 0.2265889 0.3164215 0.3307243 0.3763376 0.3852541 0.4141938 0.4233533 0.4281285 0.4359819 0.4418149 0.4589965 0.4604808 0.4815869 0.4919076 0.5199162 0.5213720 0.5371017 0.5810721 0.5820992 0.6283188 0.6384979 0.8712665 0.8772448 0.8798866 0.8857968 0.8950033 0.8950104 0.9051577 0.9073642 0.9074921 0.9141528 0.9148210 0.9247980 0.9264980 0.9289712 0.9355279 0.9514097 0.9922847 0.9972038 1.0130530 1.0227553 1.0819013 1.0925635 1.1620903 1.1849405 1.1966024 1.2306489 1.2574493 1.2895391 1.3302549 1.4044356 1.4184014 1.4216362 1.4406159 1.4828371 1.5887070 1.6336508 1.6604213 1.6898818 1.6972193 1.7192994 1.7408159 1.7492957 1.8321710 1.8446465 1.8524937 1.8882158 1.9056549 1.9374827 1.9588774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1721.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 936.371 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.665 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.40741 0.40741 0.41667 699 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193795 -3.3189572 -3.3135877 -3.3131688 -3.3045270 -3.3044342 -1.6748184 -1.6733346 -0.7877013 -0.7828804 -0.5147315 -0.5022974 -0.5011858 -0.4906992 -0.3564647 -0.3480125 -0.1267008 -0.1137953 0.2177106 0.2263417 0.3144950 0.3317119 0.3761657 0.3842964 0.4141992 0.4259653 0.4290673 0.4384247 0.4443418 0.4575126 0.4595845 0.4821314 0.4916470 0.5199155 0.5211595 0.5371052 0.5796125 0.5811948 0.6283003 0.6383017 0.8725720 0.8781193 0.8787370 0.8875926 0.8943194 0.8944634 0.9054237 0.9076972 0.9083542 0.9130984 0.9160728 0.9254546 0.9269004 0.9286902 0.9413874 0.9580803 0.9884957 0.9917884 1.0048308 1.0171909 1.0800233 1.0882805 1.1690346 1.1870879 1.1999140 1.2302553 1.2558393 1.2959450 1.3253773 1.4012559 1.4123179 1.4125456 1.4411190 1.4790036 1.6132411 1.6372016 1.6636088 1.6932999 1.7066976 1.7190989 1.7586252 1.7672122 1.8288980 1.8378047 1.8380043 1.8876277 1.8953986 1.9296778 1.9503278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1626.882 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 737.967 Mflops Seclr4(Backtransform (CPU)) : 0.110 214.481 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.40741 0.40741 0.50000 700 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3193792 -3.3189578 -3.3135878 -3.3131698 -3.3045285 -3.3044324 -1.6748183 -1.6733348 -0.7877011 -0.7828789 -0.5147641 -0.5023127 -0.5011678 -0.4906945 -0.3564392 -0.3479961 -0.1266603 -0.1137647 0.2171753 0.2262504 0.3137821 0.3320870 0.3761001 0.3839830 0.4142052 0.4267885 0.4294160 0.4394271 0.4453761 0.4568484 0.4592544 0.4823343 0.4915427 0.5199073 0.5210838 0.5370994 0.5786899 0.5812388 0.6282968 0.6382255 0.8730809 0.8781330 0.8783792 0.8880571 0.8942731 0.8943923 0.9056300 0.9078956 0.9085623 0.9125759 0.9163040 0.9255432 0.9274968 0.9278525 0.9447720 0.9616691 0.9837319 0.9915961 0.9999990 1.0164851 1.0793656 1.0867422 1.1718418 1.1877969 1.2010757 1.2301319 1.2546762 1.2986035 1.3239664 1.4001542 1.4084389 1.4105879 1.4412999 1.4779400 1.6241338 1.6368957 1.6665590 1.6887171 1.7143343 1.7176751 1.7639940 1.7808580 1.8279141 1.8314412 1.8351652 1.8767707 1.9009331 1.9234263 1.9469410 1.9989692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1633.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 660.776 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.40741 0.44444 0.00000 701 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193796 -3.3191244 -3.3134266 -3.3131728 -3.3045057 -3.3044513 -1.6742776 -1.6733769 -0.7881982 -0.7853176 -0.5122360 -0.5044759 -0.5001119 -0.4932601 -0.3538498 -0.3487164 -0.1230858 -0.1151346 0.2231652 0.2242202 0.3222951 0.3298085 0.3784566 0.3877698 0.4144065 0.4192930 0.4233313 0.4275858 0.4433072 0.4608104 0.4653680 0.4757604 0.4956954 0.5135375 0.5264779 0.5369506 0.5743198 0.5812376 0.6287510 0.6352314 0.8699495 0.8732516 0.8783396 0.8826619 0.8960689 0.8967887 0.9033646 0.9034185 0.9072151 0.9086162 0.9202877 0.9237457 0.9256988 0.9292980 0.9331575 0.9392638 0.9896615 0.9935787 1.0528958 1.0545498 1.0911869 1.1069342 1.1476609 1.1711785 1.1900747 1.2279913 1.2471202 1.2682971 1.3801588 1.4259815 1.4540774 1.4552095 1.4919610 1.5017064 1.5266402 1.5943895 1.5975427 1.6462228 1.6649042 1.6705106 1.6988064 1.7276724 1.8572102 1.8626954 1.8779119 1.9035876 1.9346916 1.9436205 1.9961421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 648.483 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.40741 0.44444 0.08333 702 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193797 -3.3191246 -3.3134267 -3.3131732 -3.3045067 -3.3044495 -1.6742773 -1.6733770 -0.7881974 -0.7853166 -0.5122649 -0.5044867 -0.5001052 -0.4932560 -0.3538237 -0.3486950 -0.1230454 -0.1150994 0.2226668 0.2240777 0.3221935 0.3290813 0.3784409 0.3872092 0.4158390 0.4195367 0.4247096 0.4278129 0.4433833 0.4605283 0.4651436 0.4759452 0.4956197 0.5135449 0.5263930 0.5369391 0.5742760 0.5805575 0.6287471 0.6351846 0.8701347 0.8735547 0.8789068 0.8827058 0.8962209 0.8965731 0.9033773 0.9042277 0.9073118 0.9087228 0.9199594 0.9235910 0.9259298 0.9292523 0.9333661 0.9400178 0.9895481 0.9939588 1.0482900 1.0522658 1.0900430 1.1052764 1.1497703 1.1727122 1.1913688 1.2285639 1.2493667 1.2698779 1.3762453 1.4236418 1.4481611 1.4549464 1.4815658 1.5195748 1.5207793 1.5974859 1.6066837 1.6464313 1.6672604 1.6752553 1.6999221 1.7274332 1.8542631 1.8621998 1.8763431 1.9012516 1.9321182 1.9438552 1.9925155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 639.559 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.40741 0.44444 0.16667 703 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193796 -3.3191246 -3.3134265 -3.3131734 -3.3045073 -3.3044495 -1.6742772 -1.6733771 -0.7881956 -0.7853136 -0.5123423 -0.5045168 -0.5000881 -0.4932457 -0.3537521 -0.3486367 -0.1229366 -0.1150025 0.2213324 0.2236873 0.3214946 0.3276040 0.3784282 0.3859506 0.4192748 0.4202157 0.4282014 0.4288252 0.4436852 0.4597688 0.4644505 0.4763780 0.4954162 0.5135626 0.5261551 0.5369168 0.5741574 0.5786703 0.6287259 0.6350599 0.8708454 0.8743918 0.8805310 0.8822753 0.8960238 0.8964261 0.9044157 0.9056009 0.9074926 0.9097511 0.9188625 0.9234510 0.9262635 0.9291128 0.9341839 0.9422189 0.9892403 0.9948921 1.0380291 1.0439332 1.0869915 1.1007454 1.1553284 1.1773798 1.1945653 1.2293256 1.2556561 1.2745938 1.3656726 1.4173219 1.4373114 1.4499402 1.4743267 1.5097138 1.5469435 1.6033620 1.6276830 1.6468478 1.6760058 1.6857359 1.7045232 1.7272005 1.8479431 1.8602232 1.8713233 1.8949049 1.9266989 1.9425339 1.9858004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1584.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 645.480 Mflops Seclr4(Backtransform (CPU)) : 0.100 229.225 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.40741 0.44444 0.25000 704 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193799 -3.3191243 -3.3134265 -3.3131734 -3.3045070 -3.3044503 -1.6742771 -1.6733773 -0.7881929 -0.7853096 -0.5124469 -0.5045588 -0.5000647 -0.4932315 -0.3536540 -0.3485574 -0.1227875 -0.1148698 0.2195635 0.2231537 0.3195735 0.3267045 0.3784584 0.3847112 0.4199206 0.4245390 0.4294293 0.4337731 0.4444401 0.4587671 0.4632587 0.4768584 0.4951378 0.5135888 0.5258002 0.5368894 0.5739847 0.5760135 0.6286935 0.6348925 0.8718036 0.8754142 0.8815956 0.8826616 0.8957439 0.8961436 0.9053421 0.9068707 0.9080097 0.9116521 0.9177705 0.9233676 0.9267299 0.9289901 0.9364878 0.9460716 0.9888215 0.9955441 1.0252546 1.0314153 1.0831650 1.0946272 1.1631240 1.1840639 1.1981070 1.2294480 1.2641628 1.2822147 1.3513811 1.4080271 1.4267542 1.4403507 1.4711562 1.5024704 1.5751111 1.6087907 1.6478338 1.6515363 1.6867841 1.6965395 1.7175555 1.7296179 1.8410331 1.8557909 1.8632748 1.8864504 1.9197178 1.9380086 1.9777796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1593.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 643.347 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.774 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.40741 0.44444 0.33333 705 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193799 -3.3191247 -3.3134269 -3.3131732 -3.3045073 -3.3044504 -1.6742769 -1.6733774 -0.7881904 -0.7853054 -0.5125506 -0.5046017 -0.5000416 -0.4932176 -0.3535558 -0.3484780 -0.1226375 -0.1147376 0.2178499 0.2226215 0.3171111 0.3264704 0.3785248 0.3838715 0.4200896 0.4280847 0.4312117 0.4388763 0.4458334 0.4578136 0.4616008 0.4771876 0.4948530 0.5136083 0.5254231 0.5368537 0.5732327 0.5738308 0.6286607 0.6347229 0.8729609 0.8764957 0.8808174 0.8845818 0.8954739 0.8957478 0.9061302 0.9073811 0.9090031 0.9134145 0.9168154 0.9234449 0.9272328 0.9287766 0.9410056 0.9516895 0.9882671 0.9937918 1.0134130 1.0179096 1.0796755 1.0887754 1.1714749 1.1908504 1.2006657 1.2290053 1.2726484 1.2917862 1.3367583 1.3962274 1.4194442 1.4298125 1.4702058 1.4989616 1.5991480 1.6135524 1.6506407 1.6726836 1.6926902 1.7016459 1.7383884 1.7422197 1.8355025 1.8488371 1.8530638 1.8814085 1.9091701 1.9299817 1.9697591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4487.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1560.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 646.781 Mflops Seclr4(Backtransform (CPU)) : 0.110 212.513 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.40741 0.44444 0.41667 706 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193805 -3.3191245 -3.3134279 -3.3131732 -3.3045077 -3.3044520 -1.6742769 -1.6733775 -0.7881891 -0.7853025 -0.5126264 -0.5046336 -0.5000252 -0.4932080 -0.3534840 -0.3484198 -0.1225276 -0.1146410 0.2166276 0.2222317 0.3152363 0.3264286 0.3785845 0.3834537 0.4201858 0.4294454 0.4332096 0.4432778 0.4471194 0.4572622 0.4597946 0.4772936 0.4946420 0.5136144 0.5251217 0.5368174 0.5711474 0.5736832 0.6286304 0.6345993 0.8738853 0.8771172 0.8801549 0.8857402 0.8947782 0.8952128 0.9063645 0.9078093 0.9095958 0.9138450 0.9162973 0.9235460 0.9273824 0.9284109 0.9473535 0.9582907 0.9863467 0.9885057 1.0031308 1.0103497 1.0772767 1.0846953 1.1781161 1.1961910 1.2015459 1.2284056 1.2793910 1.3008432 1.3251951 1.3848565 1.4159110 1.4220052 1.4700708 1.4975307 1.6095022 1.6214644 1.6570330 1.6856272 1.6947099 1.7014445 1.7543502 1.7666552 1.8318147 1.8379059 1.8453391 1.8818812 1.8964582 1.9188687 1.9629219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1617.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 671.360 Mflops Seclr4(Backtransform (CPU)) : 0.120 193.665 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.40741 0.44444 0.50000 707 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193803 -3.3191242 -3.3134276 -3.3131736 -3.3045078 -3.3044503 -1.6742768 -1.6733776 -0.7881883 -0.7853009 -0.5126537 -0.5046451 -0.5000183 -0.4932036 -0.3534575 -0.3483988 -0.1224872 -0.1146053 0.2161875 0.2220896 0.3145532 0.3264227 0.3786081 0.3833371 0.4202210 0.4297923 0.4339284 0.4459290 0.4468605 0.4572502 0.4588223 0.4773063 0.4945720 0.5136174 0.5250176 0.5368004 0.5703676 0.5736352 0.6286279 0.6345522 0.8744445 0.8772634 0.8799967 0.8862402 0.8948955 0.8951385 0.9065760 0.9080405 0.9099680 0.9138334 0.9164374 0.9240124 0.9276669 0.9280860 0.9512389 0.9620828 0.9823302 0.9873901 0.9978892 1.0091805 1.0764356 1.0832504 1.1807103 1.1987176 1.2011874 1.2281735 1.2822468 1.3049217 1.3205344 1.3798499 1.4152442 1.4189120 1.4701006 1.4971681 1.6110237 1.6255039 1.6621430 1.6906414 1.6907618 1.7034995 1.7618159 1.7794646 1.8303269 1.8318699 1.8431281 1.8782549 1.8966414 1.9104666 1.9599972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1722.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1005.707 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.424 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.40741 0.48148 0.00000 708 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193365 -3.3192514 -3.3133025 -3.3132177 -3.3044870 -3.3044689 -1.6738499 -1.6735480 -0.7879882 -0.7870295 -0.5098058 -0.5071621 -0.4980929 -0.4957523 -0.3515290 -0.3498190 -0.1195984 -0.1169255 0.2219285 0.2222838 0.3248846 0.3275030 0.3808523 0.3840799 0.4179421 0.4200257 0.4257012 0.4276617 0.4499018 0.4559686 0.4684372 0.4719857 0.5006749 0.5069235 0.5313730 0.5351869 0.5718314 0.5741088 0.6301015 0.6322419 0.8710218 0.8718978 0.8804992 0.8818285 0.8968899 0.8970327 0.9036125 0.9037144 0.9075767 0.9081501 0.9215448 0.9230307 0.9273570 0.9285121 0.9366995 0.9389558 0.9873494 0.9888765 1.0553116 1.0556024 1.0946223 1.1007619 1.1552356 1.1627676 1.2038993 1.2168391 1.2548056 1.2624788 1.3970921 1.4130032 1.4625285 1.4626563 1.5121595 1.5224394 1.5363576 1.5698038 1.6041780 1.6250322 1.6588840 1.6598784 1.7001676 1.7105412 1.8537348 1.8557809 1.8919004 1.9006388 1.9389770 1.9429766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5740.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1722.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 963.510 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.424 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.40741 0.48148 0.08333 709 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193366 -3.3192510 -3.3133024 -3.3132178 -3.3044876 -3.3044683 -1.6738497 -1.6735480 -0.7879872 -0.7870282 -0.5098287 -0.5071785 -0.4980882 -0.4957485 -0.3515028 -0.3497946 -0.1195590 -0.1168874 0.2215703 0.2220495 0.3244941 0.3268923 0.3807396 0.3837619 0.4193693 0.4211968 0.4261944 0.4279011 0.4498911 0.4558207 0.4682945 0.4720008 0.5006408 0.5069112 0.5312919 0.5351409 0.5716149 0.5736481 0.6300868 0.6322159 0.8714412 0.8724224 0.8807036 0.8820781 0.8966369 0.8968194 0.9039743 0.9042744 0.9077576 0.9083961 0.9214339 0.9228278 0.9273215 0.9284745 0.9370142 0.9395008 0.9874432 0.9891355 1.0510731 1.0524287 1.0933163 1.0992470 1.1573292 1.1646908 1.2052360 1.2180039 1.2568278 1.2643120 1.3933317 1.4098108 1.4567434 1.4607301 1.5076086 1.5189221 1.5475997 1.5771318 1.6067768 1.6255962 1.6627663 1.6643885 1.7014679 1.7110041 1.8520258 1.8548928 1.8896406 1.8983821 1.9372126 1.9419911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1666.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 778.429 Mflops Seclr4(Backtransform (CPU)) : 0.110 204.424 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.40741 0.48148 0.16667 710 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193368 -3.3192511 -3.3133025 -3.3132181 -3.3044875 -3.3044683 -1.6738496 -1.6735481 -0.7879847 -0.7870254 -0.5098900 -0.5072235 -0.4980769 -0.4957388 -0.3514321 -0.3497283 -0.1194506 -0.1167825 0.2206024 0.2214089 0.3232908 0.3254154 0.3805382 0.3830987 0.4226707 0.4234522 0.4283644 0.4289734 0.4499144 0.4554356 0.4678282 0.4719660 0.5005560 0.5068893 0.5310497 0.5350169 0.5710031 0.5723748 0.6300439 0.6321400 0.8722588 0.8732594 0.8813820 0.8820314 0.8964403 0.8966290 0.9049926 0.9054841 0.9081778 0.9090173 0.9208463 0.9224531 0.9275946 0.9285830 0.9384255 0.9413678 0.9875434 0.9897545 1.0408793 1.0428942 1.0897365 1.0950574 1.1631033 1.1702540 1.2082150 1.2202620 1.2629626 1.2698675 1.3828249 1.4007924 1.4464365 1.4525083 1.5025806 1.5140994 1.5687987 1.5890804 1.6169013 1.6278279 1.6725537 1.6755937 1.7065843 1.7133087 1.8473663 1.8516781 1.8836363 1.8922557 1.9324924 1.9384992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 728.314 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.40741 0.48148 0.25000 711 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193374 -3.3192514 -3.3133032 -3.3132182 -3.3044878 -3.3044690 -1.6738496 -1.6735482 -0.7879815 -0.7870218 -0.5099733 -0.5072849 -0.4980619 -0.4957260 -0.3513362 -0.3496382 -0.1193024 -0.1166395 0.2193018 0.2205381 0.3213431 0.3238278 0.3804494 0.3825448 0.4240961 0.4262446 0.4313409 0.4333123 0.4501565 0.4549963 0.4669436 0.4717344 0.5004553 0.5068798 0.5306837 0.5348204 0.5701433 0.5705836 0.6299821 0.6320351 0.8733184 0.8743551 0.8818740 0.8822305 0.8960715 0.8963071 0.9060335 0.9065574 0.9091354 0.9103945 0.9198204 0.9219059 0.9277501 0.9283449 0.9412287 0.9447561 0.9876118 0.9903217 1.0274682 1.0294864 1.0850414 1.0894872 1.1711237 1.1780381 1.2109502 1.2218101 1.2727014 1.2789816 1.3675690 1.3872222 1.4362187 1.4418816 1.4998810 1.5114522 1.5889241 1.5958052 1.6334438 1.6361127 1.6816183 1.6875029 1.7191090 1.7216863 1.8417709 1.8472809 1.8746482 1.8833122 1.9252516 1.9318753 1.9929467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1653.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 738.632 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.032 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.40741 0.48148 0.33333 712 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193375 -3.3192517 -3.3133036 -3.3132186 -3.3044882 -3.3044691 -1.6738496 -1.6735482 -0.7879785 -0.7870180 -0.5100561 -0.5073463 -0.4980472 -0.4957134 -0.3512396 -0.3495483 -0.1191536 -0.1164962 0.2180244 0.2196733 0.3192596 0.3225108 0.3805022 0.3822793 0.4246408 0.4275620 0.4354997 0.4383976 0.4508869 0.4547963 0.4655864 0.4711980 0.5003858 0.5068999 0.5302764 0.5345855 0.5687145 0.5692790 0.6299233 0.6319318 0.8743260 0.8753974 0.8818352 0.8831692 0.8957939 0.8958961 0.9067556 0.9072620 0.9103546 0.9118377 0.9191752 0.9215596 0.9277362 0.9282714 0.9462558 0.9501330 0.9873152 0.9898427 1.0138740 1.0152060 1.0807244 1.0842917 1.1794179 1.1859518 1.2124337 1.2222199 1.2850335 1.2908352 1.3499866 1.3710374 1.4284619 1.4324563 1.4987643 1.5103598 1.5965698 1.6035398 1.6460737 1.6565536 1.6865520 1.6918135 1.7386144 1.7409282 1.8367669 1.8423194 1.8650353 1.8747306 1.9148254 1.9219034 1.9854055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4487.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1538.415 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 875.521 Mflops Seclr4(Backtransform (CPU)) : 0.110 214.901 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.40741 0.48148 0.41667 713 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3193379 -3.3192519 -3.3133041 -3.3132189 -3.3044885 -3.3044703 -1.6738496 -1.6735483 -0.7879761 -0.7870154 -0.5101164 -0.5073912 -0.4980365 -0.4957040 -0.3511692 -0.3494823 -0.1190448 -0.1163912 0.2171029 0.2190440 0.3177409 0.3216175 0.3805989 0.3822174 0.4249403 0.4281546 0.4384844 0.4422553 0.4520583 0.4551228 0.4639829 0.4704759 0.5003576 0.5069344 0.5299388 0.5343846 0.5673160 0.5686151 0.6298768 0.6318546 0.8750853 0.8759982 0.8818102 0.8837079 0.8952192 0.8955465 0.9072349 0.9075454 0.9112212 0.9126881 0.9188869 0.9213690 0.9277510 0.9280782 0.9529355 0.9568513 0.9854682 0.9866141 1.0029451 1.0052288 1.0777635 1.0807040 1.1858024 1.1919790 1.2127342 1.2219322 1.2991529 1.3034761 1.3320385 1.3552325 1.4239772 1.4260351 1.4983940 1.5099568 1.5978339 1.6082523 1.6611666 1.6724477 1.6890055 1.6895845 1.7581725 1.7634918 1.8322254 1.8352592 1.8588849 1.8710698 1.9023124 1.9095222 1.9786788 1.9936001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.2 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) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1579.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 659.749 Mflops Seclr4(Backtransform (CPU)) : 0.120 196.608 Mflops TIME HAMILT (CPU) = 1.5, HNS = 3.2, HORB = 0.0, DIAG = 3.0 K= 0.40741 0.48148 0.50000 714 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3193378 -3.3192519 -3.3133035 -3.3132183 -3.3044887 -3.3044703 -1.6738496 -1.6735483 -0.7879753 -0.7870144 -0.5101385 -0.5074076 -0.4980325 -0.4957010 -0.3511430 -0.3494579 -0.1190046 -0.1163528 0.2167686 0.2188145 0.3171922 0.3212971 0.3806478 0.3822203 0.4250445 0.4283452 0.4394481 0.4436814 0.4527224 0.4555047 0.4631242 0.4701017 0.5003535 0.5069488 0.5298103 0.5343060 0.5667941 0.5683733 0.6298636 0.6318261 0.8753756 0.8762795 0.8817783 0.8840328 0.8951020 0.8951051 0.9073773 0.9078827 0.9113564 0.9129998 0.9189389 0.9215662 0.9279046 0.9280612 0.9570840 0.9608582 0.9822630 0.9840916 0.9987043 1.0026695 1.0767286 1.0794605 1.1882484 1.1943016 1.2126236 1.2217103 1.3105180 1.3140087 1.3157810 1.3470151 1.4228647 1.4234418 1.4983345 1.5098894 1.5981481 1.6094314 1.6685041 1.6812588 1.6840607 1.6900870 1.7674554 1.7746270 1.8290512 1.8305190 1.8581468 1.8713045 1.8967140 1.9013396 1.9755909 1.9900441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1598.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 657.307 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.582 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.44444 0.44444 0.00000 715 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3194153 -3.3192607 -3.3132960 -3.3131431 -3.3044945 -3.3044619 -1.6738508 -1.6733048 -0.7890416 -0.7873160 -0.5104133 -0.5038870 -0.5016927 -0.4957170 -0.3515166 -0.3484442 -0.1199279 -0.1150787 0.2204060 0.2210773 0.3239267 0.3289440 0.3783600 0.3844033 0.4188645 0.4238852 0.4265452 0.4333580 0.4448562 0.4580036 0.4673297 0.4743578 0.4975357 0.5111633 0.5288110 0.5377557 0.5659465 0.5699184 0.6278761 0.6317710 0.8708352 0.8731010 0.8798245 0.8826144 0.8962803 0.8972087 0.9041750 0.9041995 0.9071137 0.9082346 0.9209262 0.9240710 0.9262172 0.9290017 0.9367375 0.9409440 0.9856408 0.9889150 1.0560744 1.0565425 1.0887544 1.1021150 1.1550103 1.1710665 1.1978075 1.2358252 1.2368498 1.2632015 1.3994359 1.4386934 1.4752139 1.4799080 1.5011164 1.5095552 1.5281779 1.5845181 1.5880440 1.6392267 1.6535507 1.6618404 1.6765830 1.7068119 1.8512598 1.8564677 1.8908990 1.9078636 1.9358115 1.9492560 1.9898415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1599.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 650.710 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.566 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.44444 0.44444 0.08333 716 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194147 -3.3192607 -3.3132959 -3.3131432 -3.3044949 -3.3044595 -1.6738505 -1.6733048 -0.7890405 -0.7873147 -0.5104377 -0.5039027 -0.5016863 -0.4957153 -0.3514880 -0.3484186 -0.1198870 -0.1150407 0.2200392 0.2209394 0.3234578 0.3280361 0.3785025 0.3841262 0.4204354 0.4255556 0.4265510 0.4334847 0.4448674 0.4577501 0.4672082 0.4746117 0.4973391 0.5110209 0.5287503 0.5377589 0.5658954 0.5693788 0.6278824 0.6317467 0.8711860 0.8734050 0.8801755 0.8827726 0.8964995 0.8970139 0.9044376 0.9051233 0.9074704 0.9085546 0.9208424 0.9238960 0.9264964 0.9290432 0.9370969 0.9418081 0.9855435 0.9891677 1.0511380 1.0537877 1.0873888 1.1001586 1.1575929 1.1733908 1.1994936 1.2357690 1.2403474 1.2648474 1.3955117 1.4366694 1.4677961 1.4815066 1.4818717 1.5237216 1.5325137 1.5886848 1.5945424 1.6400328 1.6577072 1.6624108 1.6815219 1.7071888 1.8490681 1.8552496 1.8889984 1.9056339 1.9346669 1.9485440 1.9889470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1714.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 1532.129 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 1.7 K= 0.44444 0.44444 0.16667 717 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194157 -3.3192611 -3.3132962 -3.3131429 -3.3044949 -3.3044607 -1.6738504 -1.6733049 -0.7890380 -0.7873120 -0.5105033 -0.5039472 -0.5016718 -0.4957121 -0.3514114 -0.3483495 -0.1197782 -0.1149371 0.2190477 0.2205610 0.3219104 0.3259577 0.3788869 0.3835759 0.4246103 0.4265592 0.4299375 0.4338315 0.4449799 0.4570586 0.4667883 0.4752510 0.4967617 0.5106049 0.5285785 0.5377674 0.5657548 0.5678736 0.6278781 0.6316875 0.8719236 0.8741024 0.8810681 0.8823729 0.8964218 0.8967404 0.9054379 0.9065964 0.9076338 0.9092638 0.9200954 0.9236261 0.9267457 0.9287286 0.9383262 0.9439202 0.9852605 0.9897256 1.0403326 1.0441148 1.0838133 1.0951074 1.1641181 1.1796192 1.2035780 1.2355520 1.2495463 1.2699404 1.3844262 1.4316958 1.4508335 1.4623817 1.4835395 1.5179604 1.5610151 1.5900281 1.6151838 1.6410735 1.6641644 1.6693245 1.6951388 1.7095079 1.8430975 1.8517838 1.8830492 1.8995350 1.9312928 1.9460941 1.9857267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1686.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 882.429 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.021 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.44444 0.44444 0.25000 718 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194151 -3.3192614 -3.3132965 -3.3131428 -3.3044955 -3.3044609 -1.6738503 -1.6733050 -0.7890348 -0.7873074 -0.5105924 -0.5040074 -0.5016524 -0.4957079 -0.3513052 -0.3482554 -0.1196285 -0.1147954 0.2177157 0.2200477 0.3192380 0.3239619 0.3794071 0.3831992 0.4265778 0.4300024 0.4343293 0.4356864 0.4455049 0.4561372 0.4659427 0.4760883 0.4958603 0.5100185 0.5283324 0.5377757 0.5655602 0.5657445 0.6278772 0.6316065 0.8729674 0.8752506 0.8816822 0.8823263 0.8962746 0.8964324 0.9063797 0.9079769 0.9080361 0.9111984 0.9191175 0.9232879 0.9269071 0.9287612 0.9409139 0.9476961 0.9848712 0.9901494 1.0267416 1.0302243 1.0793655 1.0887519 1.1725842 1.1874067 1.2082537 1.2352905 1.2620700 1.2787740 1.3681803 1.4260316 1.4287412 1.4475145 1.4848568 1.5151116 1.5879803 1.5926463 1.6359838 1.6417832 1.6680406 1.6812357 1.7153618 1.7194745 1.8362596 1.8472398 1.8744478 1.8906542 1.9255119 1.9412778 1.9802126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1643.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 711.927 Mflops Seclr4(Backtransform (CPU)) : 0.120 191.774 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.44444 0.44444 0.33333 719 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194159 -3.3192610 -3.3132965 -3.3131424 -3.3044954 -3.3044613 -1.6738503 -1.6733051 -0.7890314 -0.7873032 -0.5106803 -0.5040678 -0.5016336 -0.4957034 -0.3511994 -0.3481605 -0.1194787 -0.1146538 0.2164081 0.2195388 0.3163164 0.3224765 0.3799234 0.3831283 0.4265986 0.4346786 0.4348657 0.4414482 0.4469800 0.4552270 0.4645605 0.4768925 0.4947639 0.5094110 0.5280816 0.5377844 0.5635173 0.5653738 0.6278709 0.6315273 0.8739901 0.8762086 0.8809504 0.8835101 0.8960144 0.8961194 0.9070989 0.9083299 0.9094378 0.9131972 0.9181431 0.9228286 0.9274292 0.9286909 0.9457341 0.9531578 0.9844600 0.9891597 1.0136390 1.0151142 1.0753234 1.0828903 1.1809339 1.1943743 1.2119850 1.2350420 1.2762465 1.2908043 1.3495462 1.4059514 1.4212822 1.4368373 1.4859829 1.5140496 1.5911636 1.6152338 1.6433795 1.6499471 1.6760928 1.6841648 1.7377169 1.7431977 1.8301992 1.8418498 1.8652816 1.8823537 1.9158692 1.9326944 1.9735519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4460.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1699.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 660.864 Mflops Seclr4(Backtransform (CPU)) : 0.120 194.044 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.44444 0.44444 0.41667 720 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194162 -3.3192607 -3.3132965 -3.3131423 -3.3044959 -3.3044627 -1.6738503 -1.6733051 -0.7890295 -0.7873002 -0.5107447 -0.5041122 -0.5016211 -0.4957005 -0.3511219 -0.3480913 -0.1193684 -0.1145501 0.2154659 0.2191687 0.3141908 0.3215150 0.3802947 0.3832195 0.4266075 0.4352804 0.4371369 0.4462721 0.4490706 0.4545562 0.4628498 0.4774595 0.4937825 0.5089519 0.5278892 0.5377873 0.5618184 0.5652318 0.6278650 0.6314712 0.8747656 0.8772048 0.8804135 0.8843771 0.8952999 0.8956704 0.9073877 0.9087037 0.9103304 0.9144298 0.9171426 0.9226647 0.9274120 0.9284414 0.9523763 0.9596816 0.9841356 0.9845641 1.0014217 1.0058257 1.0725716 1.0788975 1.1870839 1.1990326 1.2141520 1.2348334 1.2911102 1.3032838 1.3310507 1.3867984 1.4182243 1.4303162 1.4867555 1.5137494 1.5914539 1.6301687 1.6498077 1.6555789 1.6806667 1.6858970 1.7585208 1.7696904 1.8267147 1.8341356 1.8577857 1.8793939 1.9030590 1.9196923 1.9681637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1642.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 680.997 Mflops Seclr4(Backtransform (CPU)) : 0.110 211.271 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.44444 0.44444 0.50000 721 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3194153 -3.3192608 -3.3132962 -3.3131427 -3.3044980 -3.3044611 -1.6738501 -1.6733053 -0.7890284 -0.7872986 -0.5107685 -0.5041283 -0.5016153 -0.4956992 -0.3510933 -0.3480655 -0.1193280 -0.1145124 0.2151246 0.2190330 0.3134270 0.3211781 0.3804298 0.3832821 0.4266094 0.4354388 0.4377769 0.4486262 0.4498409 0.4543177 0.4619058 0.4776792 0.4933789 0.5087818 0.5278181 0.5377777 0.5611903 0.5651820 0.6278715 0.6314400 0.8751961 0.8776411 0.8799851 0.8845577 0.8953633 0.8955294 0.9075659 0.9088526 0.9106528 0.9149097 0.9170244 0.9228952 0.9277112 0.9282872 0.9565754 0.9633670 0.9804937 0.9841007 0.9951718 1.0036647 1.0715936 1.0775032 1.1893508 1.2006631 1.2148761 1.2347785 1.3015957 1.3094530 1.3191842 1.3783846 1.4172712 1.4280649 1.4870485 1.5137067 1.5915508 1.6332742 1.6567192 1.6569586 1.6768423 1.6901631 1.7681519 1.7827439 1.8256064 1.8295753 1.8549648 1.8786315 1.8991120 1.9097555 1.9660632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4382.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1618.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 664.690 Mflops Seclr4(Backtransform (CPU)) : 0.100 230.129 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.44444 0.48148 0.00000 722 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194069 -3.3193555 -3.3132040 -3.3131532 -3.3044842 -3.3044731 -1.6735409 -1.6733581 -0.7891989 -0.7886247 -0.5081795 -0.5057684 -0.5003852 -0.4981588 -0.3498545 -0.3488320 -0.1174853 -0.1158556 0.2191016 0.2193314 0.3258117 0.3275785 0.3793764 0.3814811 0.4219131 0.4235890 0.4317179 0.4345197 0.4488460 0.4538545 0.4695062 0.4719911 0.5017087 0.5067773 0.5332628 0.5369280 0.5613238 0.5624311 0.6282073 0.6294951 0.8717307 0.8726291 0.8811276 0.8822184 0.8967529 0.8969496 0.9044996 0.9047466 0.9075020 0.9078302 0.9221987 0.9232210 0.9274079 0.9283964 0.9398109 0.9414418 0.9835527 0.9848034 1.0580285 1.0587022 1.0899840 1.0953569 1.1611651 1.1664421 1.2110485 1.2243020 1.2457799 1.2552325 1.4178263 1.4329777 1.4887002 1.4910631 1.5180339 1.5200006 1.5347132 1.5611247 1.5945678 1.6202473 1.6465482 1.6488386 1.6803733 1.6897051 1.8486607 1.8499437 1.9027777 1.9081625 1.9422524 1.9489482 1.9979677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3804.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1605.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 649.127 Mflops Seclr4(Backtransform (CPU)) : 0.090 251.692 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.44444 0.48148 0.08333 723 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3194069 -3.3193551 -3.3132039 -3.3131529 -3.3044829 -3.3044710 -1.6735407 -1.6733578 -0.7891977 -0.7886232 -0.5081986 -0.5057837 -0.5003845 -0.4981584 -0.3498256 -0.3488036 -0.1174445 -0.1158154 0.2188452 0.2191537 0.3250521 0.3266600 0.3795119 0.3814554 0.4235455 0.4252405 0.4317650 0.4345891 0.4487749 0.4536793 0.4695408 0.4721667 0.5014770 0.5065584 0.5332132 0.5369052 0.5611777 0.5620815 0.6282107 0.6294926 0.8723500 0.8728728 0.8814584 0.8824363 0.8968925 0.8970744 0.9051912 0.9054042 0.9077508 0.9083002 0.9221491 0.9232270 0.9274728 0.9284212 0.9405513 0.9422328 0.9835125 0.9849676 1.0536831 1.0548482 1.0884310 1.0935200 1.1639791 1.1692114 1.2128898 1.2261515 1.2475638 1.2569549 1.4142655 1.4303375 1.4774892 1.4838243 1.5093921 1.5247880 1.5487449 1.5704662 1.5960027 1.6206789 1.6489588 1.6528224 1.6840967 1.6916034 1.8464073 1.8487570 1.9005769 1.9060657 1.9415411 1.9481177 1.9971295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1786.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1016.111 Mflops Seclr4(Backtransform (CPU)) : 0.110 207.156 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.44444 0.48148 0.16667 724 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3194072 -3.3193553 -3.3132048 -3.3131533 -3.3044833 -3.3044718 -1.6735407 -1.6733579 -0.7891949 -0.7886202 -0.5082520 -0.5058266 -0.5003851 -0.4981596 -0.3497474 -0.3487281 -0.1173349 -0.1157074 0.2181470 0.2186680 0.3229417 0.3243572 0.3799090 0.3815037 0.4278595 0.4294391 0.4320807 0.4348185 0.4486134 0.4532102 0.4695462 0.4725945 0.5007899 0.5059197 0.5330406 0.5368404 0.5607582 0.5611154 0.6282032 0.6294696 0.8729988 0.8736145 0.8817310 0.8821753 0.8968117 0.8968892 0.9061028 0.9065849 0.9081907 0.9087364 0.9216541 0.9228152 0.9275470 0.9283095 0.9420908 0.9441886 0.9834105 0.9851964 1.0426977 1.0441394 1.0843732 1.0887930 1.1710382 1.1762325 1.2171231 1.2295480 1.2540132 1.2625637 1.4037976 1.4223701 1.4584207 1.4655863 1.5087955 1.5238602 1.5731213 1.5841298 1.6038921 1.6225841 1.6535550 1.6612761 1.6961005 1.6993647 1.8409079 1.8439334 1.8942203 1.8997552 1.9387977 1.9453386 1.9946303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 1.3 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1772.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 923.336 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.386 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.44444 0.48148 0.25000 725 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3194076 -3.3193558 -3.3132049 -3.3131534 -3.3044837 -3.3044723 -1.6735407 -1.6733580 -0.7891911 -0.7886161 -0.5083245 -0.5058853 -0.5003860 -0.4981613 -0.3496401 -0.3486247 -0.1171853 -0.1155600 0.2172011 0.2180097 0.3199909 0.3216420 0.3805068 0.3817759 0.4314578 0.4330669 0.4356278 0.4360688 0.4485859 0.4526177 0.4693524 0.4730928 0.4997411 0.5049893 0.5328035 0.5367467 0.5597595 0.5601877 0.6281962 0.6294377 0.8740648 0.8746814 0.8818256 0.8820531 0.8965891 0.8966653 0.9071943 0.9077084 0.9090689 0.9102475 0.9207932 0.9222361 0.9276227 0.9282302 0.9451312 0.9476643 0.9832338 0.9853987 1.0283378 1.0295834 1.0793079 1.0829396 1.1798103 1.1848154 1.2212718 1.2316755 1.2660092 1.2728693 1.3873156 1.4080976 1.4414822 1.4495935 1.5095156 1.5236284 1.5862679 1.5978484 1.6189152 1.6293941 1.6581303 1.6673111 1.7162643 1.7175185 1.8345845 1.8385154 1.8851233 1.8906232 1.9334172 1.9398018 1.9905721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1664.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 695.703 Mflops Seclr4(Backtransform (CPU)) : 0.110 208.797 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.44444 0.48148 0.33333 726 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3194076 -3.3193559 -3.3132049 -3.3131535 -3.3044839 -3.3044723 -1.6735406 -1.6733580 -0.7891873 -0.7886118 -0.5083964 -0.5059438 -0.5003868 -0.4981628 -0.3495328 -0.3485212 -0.1170350 -0.1154123 0.2162656 0.2173562 0.3170899 0.3192368 0.3811442 0.3822099 0.4316564 0.4346913 0.4395944 0.4418490 0.4491646 0.4521551 0.4687825 0.4734435 0.4985320 0.5039929 0.5325489 0.5366357 0.5583639 0.5596121 0.6281903 0.6294074 0.8751672 0.8757706 0.8815817 0.8824771 0.8963480 0.8963949 0.9079263 0.9084039 0.9106855 0.9120687 0.9199783 0.9217185 0.9276694 0.9281843 0.9502463 0.9529926 0.9829939 0.9850366 1.0137073 1.0142108 1.0746671 1.0776534 1.1879809 1.1925326 1.2239913 1.2325545 1.2820830 1.2874127 1.3669092 1.3879735 1.4309655 1.4385194 1.5103363 1.5238097 1.5880950 1.6088382 1.6345010 1.6410798 1.6642136 1.6689561 1.7414270 1.7436621 1.8293376 1.8336702 1.8753353 1.8810954 1.9237596 1.9301047 1.9856512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1721.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 680.997 Mflops Seclr4(Backtransform (CPU)) : 0.120 195.841 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.44444 0.48148 0.41667 727 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3194082 -3.3193564 -3.3132051 -3.3131536 -3.3044846 -3.3044731 -1.6735407 -1.6733581 -0.7891845 -0.7886089 -0.5084491 -0.5059870 -0.5003877 -0.4981641 -0.3494544 -0.3484454 -0.1169251 -0.1153043 0.2155862 0.2168806 0.3150441 0.3175904 0.3816260 0.3825991 0.4317287 0.4349909 0.4424600 0.4461544 0.4507027 0.4521856 0.4679042 0.4735337 0.4975097 0.5032110 0.5323478 0.5365382 0.5573131 0.5591859 0.6281837 0.6293822 0.8758616 0.8765321 0.8813286 0.8828077 0.8958479 0.8959916 0.9083126 0.9087537 0.9117764 0.9132924 0.9193195 0.9213572 0.9275854 0.9279680 0.9569057 0.9595434 0.9822769 0.9828752 1.0010800 1.0025132 1.0715165 1.0740578 1.1937113 1.1977695 1.2253232 1.2328108 1.3006192 1.3036657 1.3450985 1.3672531 1.4255344 1.4321107 1.5109238 1.5240484 1.5886272 1.6119087 1.6473856 1.6502492 1.6671493 1.6720443 1.7653327 1.7695571 1.8258586 1.8291380 1.8677474 1.8748714 1.9102762 1.9161367 1.9813356 1.9953506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5143.074 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1800.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1484.599 Mflops Seclr4(Backtransform (CPU)) : 0.110 215.320 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.48148 0.50000 728 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194081 -3.3193560 -3.3132051 -3.3131537 -3.3044863 -3.3044751 -1.6735407 -1.6733582 -0.7891835 -0.7886079 -0.5084686 -0.5060028 -0.5003887 -0.4981654 -0.3494255 -0.3484175 -0.1168848 -0.1152646 0.2153385 0.2167072 0.3143153 0.3170066 0.3818055 0.3827542 0.4317492 0.4350765 0.4431803 0.4475852 0.4516859 0.4525179 0.4673944 0.4735025 0.4971039 0.5029128 0.5322660 0.5364917 0.5569210 0.5590269 0.6281786 0.6293700 0.8761044 0.8768424 0.8811629 0.8828381 0.8954553 0.8955272 0.9085107 0.9089692 0.9120974 0.9136976 0.9190915 0.9212633 0.9275599 0.9278835 0.9611393 0.9634487 0.9800926 0.9814329 0.9953330 0.9986119 1.0704122 1.0727976 1.1957628 1.1996098 1.2256961 1.2328594 1.3131036 1.3164115 1.3280540 1.3561629 1.4237707 1.4299620 1.5111371 1.5241488 1.5887438 1.6125575 1.6489785 1.6597488 1.6629125 1.6756334 1.7765262 1.7818789 1.8241767 1.8261543 1.8652161 1.8738198 1.9031491 1.9069434 1.9796212 1.9934206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 959.661 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.484 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.48148 0.48148 0.00000 729 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3194328 -3.3194165 -3.3131461 -3.3131285 -3.3044793 -3.3044764 -1.6733516 -1.6732905 -0.7897310 -0.7895399 -0.5062197 -0.5048079 -0.5018102 -0.5004611 -0.3488609 -0.3485213 -0.1161189 -0.1155714 0.2176859 0.2177646 0.3267343 0.3273620 0.3789209 0.3796593 0.4240771 0.4246572 0.4371140 0.4388175 0.4482720 0.4507280 0.4703889 0.4712858 0.5040053 0.5060208 0.5363391 0.5381616 0.5543445 0.5544199 0.6275960 0.6280207 0.8726104 0.8730202 0.8818777 0.8823064 0.8969588 0.8971143 0.9050142 0.9052421 0.9077059 0.9078331 0.9230594 0.9236107 0.9276681 0.9282604 0.9423660 0.9430908 0.9811260 0.9816971 1.0608812 1.0614745 1.0874083 1.0897146 1.1649070 1.1667191 1.2219521 1.2315466 1.2375759 1.2458271 1.4345770 1.4415473 1.5090336 1.5097634 1.5162197 1.5174104 1.5387759 1.5540553 1.5945803 1.6151912 1.6276086 1.6366715 1.6753429 1.6779034 1.8454701 1.8457594 1.9109237 1.9125077 1.9507179 1.9553514 1.9905814 1.9995831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1570.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 820.199 Mflops Seclr4(Backtransform (CPU)) : 0.120 190.134 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.48148 0.48148 0.08333 730 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194334 -3.3194160 -3.3131459 -3.3131291 -3.3044793 -3.3044750 -1.6733515 -1.6732902 -0.7897297 -0.7895386 -0.5062362 -0.5048248 -0.5018109 -0.5004628 -0.3488318 -0.3484915 -0.1160776 -0.1155304 0.2174958 0.2176023 0.3257301 0.3262972 0.3791653 0.3798380 0.4257746 0.4263679 0.4371063 0.4388358 0.4481374 0.4505640 0.4705661 0.4715258 0.5036374 0.5056495 0.5363187 0.5381399 0.5541763 0.5541996 0.6276003 0.6280252 0.8729255 0.8729985 0.8822110 0.8825250 0.8970804 0.8972793 0.9057136 0.9058624 0.9076823 0.9079663 0.9231495 0.9235050 0.9277788 0.9281264 0.9432189 0.9438629 0.9810196 0.9816855 1.0563980 1.0570357 1.0858370 1.0879621 1.1681060 1.1699349 1.2242004 1.2353478 1.2375197 1.2473102 1.4319529 1.4398633 1.4836623 1.4885348 1.5248601 1.5393596 1.5442166 1.5622736 1.5959387 1.6168087 1.6285635 1.6387367 1.6802478 1.6819871 1.8427068 1.8435270 1.9085674 1.9102030 1.9500886 1.9544598 1.9906727 1.9996239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 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) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1686.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 678.089 Mflops Seclr4(Backtransform (CPU)) : 0.110 206.185 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.48148 0.48148 0.16667 731 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194335 -3.3194161 -3.3131460 -3.3131287 -3.3044790 -3.3044751 -1.6733515 -1.6732903 -0.7897266 -0.7895353 -0.5062824 -0.5048700 -0.5018154 -0.5004703 -0.3487498 -0.3484105 -0.1159672 -0.1154201 0.2169803 0.2171605 0.3230734 0.3235692 0.3798275 0.3803694 0.4303375 0.4309641 0.4370946 0.4388796 0.4477990 0.4501199 0.4710097 0.4721457 0.5025445 0.5045666 0.5362481 0.5381462 0.5535088 0.5537915 0.6276077 0.6280294 0.8737627 0.8738553 0.8821513 0.8823297 0.8970728 0.8971968 0.9071057 0.9073859 0.9080633 0.9085353 0.9227073 0.9231079 0.9278582 0.9281288 0.9450864 0.9458773 0.9808232 0.9816268 1.0447842 1.0454171 1.0817157 1.0835098 1.1758968 1.1777321 1.2287706 1.2374125 1.2459303 1.2531899 1.4236506 1.4354787 1.4544920 1.4624850 1.5299075 1.5401913 1.5667990 1.5796868 1.6015981 1.6224879 1.6299859 1.6426930 1.6945959 1.6952336 1.8373139 1.8384184 1.9018388 1.9036408 1.9477142 1.9514479 1.9914464 1.9992159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1620.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 642.231 Mflops Seclr4(Backtransform (CPU)) : 0.050 456.322 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.48148 0.48148 0.25000 732 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194339 -3.3194167 -3.3131466 -3.3131290 -3.3044796 -3.3044756 -1.6733515 -1.6732903 -0.7897225 -0.7895308 -0.5063451 -0.5049320 -0.5018218 -0.5004807 -0.3486381 -0.3483001 -0.1158163 -0.1152701 0.2162807 0.2165618 0.3196203 0.3201995 0.3807300 0.3811528 0.4364313 0.4370752 0.4371537 0.4389387 0.4474331 0.4495259 0.4715347 0.4729804 0.5008465 0.5029245 0.5361421 0.5381510 0.5525752 0.5532314 0.6276141 0.6280323 0.8748778 0.8752823 0.8819638 0.8820537 0.8969828 0.8970028 0.9081194 0.9086152 0.9092843 0.9099753 0.9219927 0.9222882 0.9276612 0.9279081 0.9484428 0.9494113 0.9806429 0.9814625 1.0296453 1.0301538 1.0766002 1.0780028 1.1850416 1.1868077 1.2320467 1.2372365 1.2616133 1.2655382 1.4075619 1.4248359 1.4300828 1.4433168 1.5318672 1.5409166 1.5792311 1.5933627 1.6144887 1.6307327 1.6340732 1.6462697 1.7172833 1.7178351 1.8309834 1.8322869 1.8923105 1.8941033 1.9422983 1.9454724 1.9915731 1.9979263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1624.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 653.779 Mflops Seclr4(Backtransform (CPU)) : 0.110 209.898 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.48148 0.48148 0.33333 733 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194349 -3.3194172 -3.3131469 -3.3131297 -3.3044799 -3.3044762 -1.6733516 -1.6732904 -0.7897183 -0.7895267 -0.5064078 -0.5049942 -0.5018281 -0.5004910 -0.3485266 -0.3481900 -0.1156656 -0.1151197 0.2155866 0.2159684 0.3163750 0.3171244 0.3816278 0.3819827 0.4370552 0.4390019 0.4421638 0.4434109 0.4475354 0.4489487 0.4719106 0.4738037 0.4988295 0.5010529 0.5360304 0.5381521 0.5516183 0.5526682 0.6276231 0.6280308 0.8759717 0.8762137 0.8816297 0.8819892 0.8967172 0.8967485 0.9088353 0.9089901 0.9112137 0.9117523 0.9210078 0.9216169 0.9274782 0.9276779 0.9536234 0.9547038 0.9802556 0.9811629 1.0140503 1.0142882 1.0718765 1.0730298 1.1930747 1.1946648 1.2334888 1.2370720 1.2807903 1.2831663 1.3844688 1.3961326 1.4252206 1.4326528 1.5330342 1.5415034 1.5839821 1.6004176 1.6274451 1.6318958 1.6488839 1.6505266 1.7451114 1.7459327 1.8256610 1.8273486 1.8819193 1.8838426 1.9319513 1.9347076 1.9899427 1.9960282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1767.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1022.148 Mflops Seclr4(Backtransform (CPU)) : 0.110 210.313 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.48148 0.48148 0.41667 734 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3194350 -3.3194177 -3.3131469 -3.3131297 -3.3044799 -3.3044760 -1.6733515 -1.6732904 -0.7897152 -0.7895235 -0.5064536 -0.5050396 -0.5018325 -0.5004984 -0.3484447 -0.3481090 -0.1155545 -0.1150093 0.2150822 0.2155374 0.3141261 0.3150137 0.3822860 0.3826102 0.4370443 0.4390560 0.4447345 0.4482117 0.4485337 0.4494027 0.4720117 0.4744013 0.4970650 0.4994957 0.5359428 0.5381566 0.5509026 0.5522578 0.6276312 0.6280316 0.8767357 0.8771279 0.8813833 0.8819528 0.8966094 0.8966099 0.9093384 0.9095354 0.9125347 0.9131285 0.9202881 0.9210456 0.9275341 0.9276997 0.9601561 0.9611665 0.9800238 0.9803997 1.0005598 1.0010900 1.0686603 1.0696360 1.1984554 1.1998553 1.2340709 1.2369707 1.3016369 1.3027408 1.3599918 1.3704013 1.4219495 1.4272909 1.5337452 1.5419190 1.5858929 1.6036502 1.6294453 1.6368326 1.6566716 1.6605886 1.7713234 1.7728756 1.8229307 1.8243307 1.8735280 1.8758539 1.9170252 1.9193124 1.9883692 1.9941726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5203.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1762.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 952.268 Mflops Seclr4(Backtransform (CPU)) : 0.120 198.919 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.48148 0.48148 0.50000 735 MATRIX SIZE 1030 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3194355 -3.3194182 -3.3131476 -3.3131303 -3.3044831 -3.3044792 -1.6733517 -1.6732905 -0.7897147 -0.7895230 -0.5064714 -0.5050568 -0.5018369 -0.5005034 -0.3484151 -0.3480797 -0.1155140 -0.1149690 0.2148978 0.2153797 0.3133254 0.3142634 0.3825258 0.3828424 0.4370318 0.4390705 0.4450212 0.4483690 0.4500584 0.4507773 0.4719695 0.4746041 0.4963256 0.4988661 0.5358933 0.5381399 0.5506326 0.5521004 0.6276255 0.6280237 0.8769581 0.8773988 0.8810114 0.8816846 0.8955617 0.8955665 0.9092732 0.9094552 0.9127928 0.9134089 0.9197370 0.9205417 0.9271757 0.9273041 0.9640574 0.9648245 0.9792810 0.9798232 0.9940746 0.9953942 1.0674936 1.0684097 1.2003259 1.2016464 1.2341508 1.2368603 1.3145810 1.3157090 1.3444951 1.3565075 1.4206996 1.4255097 1.5339670 1.5420593 1.5863629 1.6045457 1.6294260 1.6383510 1.6598102 1.6649287 1.7834962 1.7853909 1.8215235 1.8223778 1.8699485 1.8729042 1.9084797 1.9099465 1.9876466 1.9933938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 735 ===> TOTAL CPU TIME: 4.8 (INIT = 0.1 + K-POINTS = 4.7) > SUM OF WALL CLOCK TIMES: 1.0 (INIT = 0.5 + K-POINTS = 0.5) Maximum WALL clock time: 538.537105798721 Maximum CPU time: 3865.31000000000