Searched refs:DensFromFock (Results 1 – 9 of 9) sorted by relevance
1247 file_basic >> DensFromFock.SCF_step; in restore_from_checkpoint()1262 file_basic >> DensFromFock.create_m_files; in restore_from_checkpoint()1286 file_basic >> DensFromFock.n; in restore_from_checkpoint()1289 DensFromFock.factor = tmp_double; in restore_from_checkpoint()1292 file_basic >> DensFromFock.maxMul; in restore_from_checkpoint()1293 file_basic >> DensFromFock.leavesSizeMax; in restore_from_checkpoint()1294 file_basic >> DensFromFock.blocksize; in restore_from_checkpoint()1350 DensFromFock.matrixSizesAndBlocks = mat::SizesAndBlocks(blockSizes, DensFromFock.n); in restore_from_checkpoint()1379 …Finput.resetSizesAndBlocks(DensFromFock.matrixSizesAndBlocks, DensFromFock.matrixSizesAndBlocks); … in restore_from_checkpoint()1398 …DensFromFock.overlapMatrix.resetSizesAndBlocks(DensFromFock.matrixSizesAndBlocks, DensFromFock.mat… in restore_from_checkpoint()[all …]
76 …static void restore_from_checkpoint(GetDensFromFock& DensFromFock, /**< [out] Instance of GetDe…
123 load_density_and_project_sparse(GetDensFromFock &DensFromFock, in load_density_and_project_sparse() argument314 DensFromFock.set_no_occupied_orbs(noOfOccupiedOrbs); in load_density_and_project_sparse()333 DensFromFock.set_SCF_step(0); in load_density_and_project_sparse()335 DensFromFock.set_generate_figures(""); in load_density_and_project_sparse()339 DensFromFock.set_generate_figures("_alpha"); in load_density_and_project_sparse()341 DensFromFock.set_generate_figures("_beta"); in load_density_and_project_sparse()348 DensFromFock.unset_use_diag_on_error(); in load_density_and_project_sparse()350 DensFromFock.clean_eigs_intervals(); in load_density_and_project_sparse()352 if(DensFromFock.get_dens_from_fock(SDS, in load_density_and_project_sparse()362 DensFromFock.set_use_diag_on_error(); in load_density_and_project_sparse()[all …]
111 load_density_and_project_sparse(GetDensFromFock &DensFromFock,
370 DensFromFock.set_general_params(n, in SCF_general()400 DensFromFock.set_projection_method_params( in SCF_general()410 DensFromFock.unset_generate_figures(); in SCF_general()428 DensFromFock.set_use_purification(); in SCF_general()430 DensFromFock.unset_use_purification(); in SCF_general()433 if(DensFromFock.get_use_purification() > 0) in SCF_general()440 DensFromFock.set_use_acceleration(); in SCF_general()442 DensFromFock.unset_use_acceleration(); in SCF_general()452 DensFromFock.set_use_diag_on_error(); in SCF_general()454 DensFromFock.unset_use_diag_on_error(); in SCF_general()[all …]
149 DensFromFock.set_SCF_step(SCF_step); in get_starting_guess_density()205 DensFromFock.clean_eigs_intervals(); in get_starting_guess_density()744 DensFromFock.set_SCF_step(SCF_step); in get_new_density_matrix()768 DensFromFock.clean_puri_stats(); in get_new_density_matrix()770 DensFromFock.set_generate_figures(); in get_new_density_matrix()830 DensFromFock.unset_generate_figures(); in get_new_density_matrix()835 DensFromFock.clean_eigs_intervals(); in get_new_density_matrix()1722 DensFromFock.unset_use_diag_on_error(); in disturb_dens_matrix_exact_try()1724 DensFromFock.clean_eigs_intervals(); in disturb_dens_matrix_exact_try()1835 DensFromFock.unset_use_diag_on_error(); in disturb_fock_matrix()[all …]
166 DensFromFock.set_SCF_step(SCF_step); in get_starting_guess_density()228 DensFromFock.set_use_diag_on_error(); in get_starting_guess_density()239 DensFromFock.clean_eigs_intervals(); in get_starting_guess_density()257 DensFromFock.clean_eigs_intervals(); in get_starting_guess_density()268 DensFromFock.unset_use_diag_on_error(); in get_starting_guess_density()762 DensFromFock.set_SCF_step(SCF_step); in get_new_density_matrix()767 DensFromFock.set_generate_figures("_alpha"); in get_new_density_matrix()780 DensFromFock.get_use_purification() == 1 && in get_new_density_matrix()807 DensFromFock.unset_generate_figures(); in get_new_density_matrix()814 DensFromFock.set_generate_figures("_beta"); in get_new_density_matrix()[all …]
125 GetDensFromFock DensFromFock; variable
154 GetDensFromFock DensFromFock; in get_HML_dens_matrix() local157 DensFromFock.set_use_diagonalization(); in get_HML_dens_matrix()158 DensFromFock.set_use_diag_on_error(); in get_HML_dens_matrix()159 DensFromFock.unset_use_purification(); in get_HML_dens_matrix()181 DensFromFock.unset_use_acceleration(); in get_HML_dens_matrix()188 DensFromFock.unset_use_diag_on_error_guess(); in get_HML_dens_matrix()192 DensFromFock.set_purification_maxmul(88); in get_HML_dens_matrix()195 DensFromFock.set_gap_expected_lower_bound(0); in get_HML_dens_matrix()198 DensFromFock.clean_eigs_intervals(); in get_HML_dens_matrix()207 if(DensFromFock.get_dens_from_fock(F, in get_HML_dens_matrix()[all …]