Searched refs:gap_expected_lower_bound (Results 1 – 7 of 7) sorted by relevance
71 ergo_real gap_expected_lower_bound; member179 gap_expected_lower_bound(0.05), in Options()
318 ergo_real threshold_Hcore = subspaceThr * scfopts.gap_expected_lower_bound / (1+subspaceThr); in SCF_general()380 DensFromFock.set_gap_expected_lower_bound(scfopts.gap_expected_lower_bound); in SCF_general()
540 threshold_1 = gapMin > scfopts.gap_expected_lower_bound ? in get_2e_part_and_energy()542 subspaceThr_1 * scfopts.gap_expected_lower_bound / (1 + subspaceThr_1); in get_2e_part_and_energy()
105 gap_expected_lower_bound = 0; in GetDensFromFock()303 gap_expected_lower_bound = gap_expected_lower_bound_; in set_gap_expected_lower_bound()627 …ergo_real gap_expected_lower_bound; /**< Expected lower bound for the gap to be used in earl… variable
510 threshold_1 = gapMin > gap_expected_lower_bound ? in get_dens_from_fock_sparse()512 subspaceThr_1 * gap_expected_lower_bound / (1 + subspaceThr_1); in get_dens_from_fock_sparse()1078 file_basic << std::setprecision(8) << (double)gap_expected_lower_bound << "\n"; in create_checkpoint()1255 DensFromFock.gap_expected_lower_bound = tmp_double; in restore_from_checkpoint()
169 ergo_real gap_expected_lower_bound = 0; in get_HML_dens_matrix() local170 DensFromFock.set_gap_expected_lower_bound(gap_expected_lower_bound); in get_HML_dens_matrix()
788 scf.gap_expected_lower_bound = var_get_realSCF("gap_expected_lower_bound"); in es_run()1666 …KWSCF(gap_expected_lower_bound, VAR_FLOAT,"Expected lower bound of HOMO-LUMO gap, used in e… in registerInputVariables()