source/densfromf/GetDensFromFock.cc

82 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "get_dens_from_fock_general, n = %i, use_diagonalizati…  in get_dens_from_fock()
87 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Before writeAndReadAll(): %s", allocStatsStr1.c_str()…  in get_dens_from_fock()
92 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, ((std::string)"writeAndReadAll sizesStr: '" + sizesStr…  in get_dens_from_fock()
95 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "After writeAndReadAll(): %s", allocStatsStr2.c_str());  in get_dens_from_fock()
99 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "GetDensFromFock::get_dens_from_fock: (noOfOccupiedOrb…  in get_dens_from_fock()
128       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock()
140 …do_output(LOG_CAT_ERROR, LOG_AREA_DENSFROMF, "get_dens_from_fock  (GetDensFromFock class) : error …  in get_dens_from_fock()
146 …do_output(LOG_CAT_ERROR, LOG_AREA_DENSFROMF, "get_dens_from_fock  (GetDensFromFock class) : error …  in get_dens_from_fock()
153 …do_output(LOG_CAT_ERROR, LOG_AREA_DENSFROMF, "get_dens_from_fock  (GetDensFromFock class) : purifi…  in get_dens_from_fock()
161       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "calling get_dens_from_fock_full, n = %i", n);  in get_dens_from_fock()
256 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Computed %d occupied eigenpairs and %d unoccupied eig…  in get_dens_from_fock()
259       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "get_dens_from_fock_full finished");  in get_dens_from_fock()
282 …do_output(LOG_CAT_INFO, LOG_AREA_SCF, "symmMatrixWrap::eucl_diff() for maxEigValMovement_eucl fail…  in get_eucl_diff_with_adapted_accuracy()
333    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "get_dens_from_fock_sparse() start!");  in get_dens_from_fock_sparse()
348       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "get_dens_from_fock_sparse():  set truncation "  in get_dens_from_fock_sparse()
354 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "get_dens_from_fock_sparse():  set stopping criterion "  in get_dens_from_fock_sparse()
375 … do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "After F.readFromFile(): %s", allocStatsStr3.c_str());  in get_dens_from_fock_sparse()
384 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "After creating wrapper MatrixType F_w(F): %s", allocS…  in get_dens_from_fock_sparse()
442 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "maxEigValMovement_frob  = %22.11f", (double)maxEigVal…  in get_dens_from_fock_sparse()
444 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "maxEigValMovement_mixed = %22.11f", (double)maxEigVal…  in get_dens_from_fock_sparse()
445 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "maxEigValMovement_eucl  = %22.11f", (double)maxEigVal…  in get_dens_from_fock_sparse()
475 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "lumo before truncation: [ %.12lf , %.12lf ]", (double…  in get_dens_from_fock_sparse()
476 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "homo before truncation: [ %.12lf , %.12lf ]", (double…  in get_dens_from_fock_sparse()
481 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Truncate matrix F and update intervals for homo and l…  in get_dens_from_fock_sparse()
516 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Truncating F_ort ( %s ), selected threshold = %10.6g",  in get_dens_from_fock_sparse()
525       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
554    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Chosen CHT Wrapper");  in get_dens_from_fock_sparse()
556    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Chosen Ergo Wrapper");  in get_dens_from_fock_sparse()
681    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
708       do_output(LOG_CAT_TIMINGS, LOG_AREA_DENSFROMF, ss.str().c_str());  in get_dens_from_fock_sparse()
713       do_output(LOG_CAT_TIMINGS, LOG_AREA_DENSFROMF, ss.str().c_str());  in get_dens_from_fock_sparse()
718       do_output(LOG_CAT_TIMINGS, LOG_AREA_DENSFROMF, ss.str().c_str());  in get_dens_from_fock_sparse()
725       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, ss.str().c_str());  in get_dens_from_fock_sparse()
730       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, ss.str().c_str());  in get_dens_from_fock_sparse()
735       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, ss.str().c_str());  in get_dens_from_fock_sparse()
738    do_output(LOG_CAT_TIMINGS, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
774    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Created .m files with results of the purification");  in get_dens_from_fock_sparse()
780          do_output(LOG_CAT_ERROR, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
788          do_output(LOG_CAT_WARNING, LOG_AREA_DENSFROMF, "Purification did NOT converge, ignoring.");  in get_dens_from_fock_sparse()
796          do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
801          do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
826          do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "LUMO eigenvector is computed.");  in get_dens_from_fock_sparse()
827          do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Perform congruence transformation.");  in get_dens_from_fock_sparse()
835 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "More unoccupied eigenvectors are computed. Perform co…  in get_dens_from_fock_sparse()
854          do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "HOMO eigenvector is computed.");  in get_dens_from_fock_sparse()
855          do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "Perform congruence transformation.");  in get_dens_from_fock_sparse()
862 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "More occupied eigenvectors are computed. Perform cong…  in get_dens_from_fock_sparse()
875       do_output(LOG_CAT_WARNING, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
881       do_output(LOG_CAT_WARNING, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
912    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
915    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
918    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
921    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
937    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
960    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
974 …do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, ((std::string)"writeAndReadAll sizesStr: '" + sizesStr…  in get_dens_from_fock_sparse()
997       do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF,  in get_dens_from_fock_sparse()
1009    do_output(LOG_CAT_INFO, LOG_AREA_DENSFROMF, "get_dens_from_fock_sparse ending OK");  in get_dens_from_fock_sparse()