Index _ | A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | S | T | U | V | X _ _localize_virtual_spin() (nbed.localizers.virtual.ConcentricLocalizer method) _n_active_atoms (nbed.localizers.virtual.ConcentricLocalizer attribute) A active_occ_inds (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) (nbed.localizers.system.LocalizedSystem attribute) (nbed.localizers.system.RestrictedLS attribute) (nbed.localizers.system.RestrictedOpenLS attribute) (nbed.localizers.system.UnrestrictedLS attribute) B basis (nbed.config.NbedConfig attribute) BOTH (nbed.config.ProjectorTypes attribute) BOYS (nbed.config.OccupiedLocalizerTypes attribute) BOYSLocalizer (class in nbed.localizers.occupied) build() (nbed.ham_builder.HamiltonianBuilder method) build_hamiltonian (nbed.config.NbedConfig attribute) build_ordered_xyz_string() (in module nbed.utils) C c_active (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) c_enviro (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) c_loc_occ (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) (nbed.localizers.system.LocalizedSystem attribute) (nbed.localizers.system.RestrictedLS attribute) (nbed.localizers.system.RestrictedOpenLS attribute) (nbed.localizers.system.UnrestrictedLS attribute) c_loc_occ_and_virt (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) c_loc_virt (nbed.localizers.system.LocalizedSystem attribute) (nbed.localizers.system.RestrictedLS attribute) (nbed.localizers.system.RestrictedOpenLS attribute) (nbed.localizers.system.UnrestrictedLS attribute) calculate_hf_energy() (in module nbed.scf.huzinaga_scf) calculate_ks_energy() (in module nbed.scf.huzinaga_scf) charge (nbed.config.NbedConfig attribute) classical_energy (nbed.driver.NbedDriver attribute) cli() (in module nbed.embed) CONCENTRIC (nbed.config.VirtualLocalizerTypes attribute) ConcentricLocalizer (class in nbed.localizers.virtual) config (nbed.driver.NbedDriver attribute) convergence (nbed.config.NbedConfig attribute) D dft_in_dft() (in module nbed.driver) DISABLE (nbed.config.VirtualLocalizerTypes attribute) dm_active (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) (nbed.localizers.system.LocalizedSystem attribute) (nbed.localizers.system.RestrictedLS attribute) (nbed.localizers.system.RestrictedOpenLS attribute) (nbed.localizers.system.UnrestrictedLS attribute) dm_enviro (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) (nbed.localizers.system.LocalizedSystem attribute) (nbed.localizers.system.RestrictedLS attribute) (nbed.localizers.system.RestrictedOpenLS attribute) (nbed.localizers.system.UnrestrictedLS attribute) dm_loc_occ (nbed.localizers.system.LocalizedSystem attribute) (nbed.localizers.system.RestrictedLS attribute) (nbed.localizers.system.RestrictedOpenLS attribute) (nbed.localizers.system.UnrestrictedLS attribute) E embed() (nbed.driver.NbedDriver method) embedded_scf (nbed.localizers.virtual.VirtualLocalizer attribute) energy_elec() (in module nbed.scf.embedded_hcore_funcs) enviro_occ_inds (nbed.localizers.occupied.BOYSLocalizer attribute) (nbed.localizers.occupied.IBOLocalizer attribute) (nbed.localizers.occupied.PMLocalizer attribute) (nbed.localizers.occupied.SPADELocalizer attribute) (nbed.localizers.system.LocalizedSystem attribute) (nbed.localizers.system.RestrictedLS attribute) (nbed.localizers.system.RestrictedOpenLS attribute) (nbed.localizers.system.UnrestrictedLS attribute) F force_unrestricted (nbed.config.NbedConfig attribute) from_spin_components() (nbed.localizers.system.UnrestrictedLS static method) G geometry (nbed.config.NbedConfig attribute) get_active_space_integrals() (in module nbed.ham_builder) get_huzinaga_operator() (in module nbed.scf.huzinaga_scf) H HamiltonianBuilder (class in nbed.ham_builder) HUZ (nbed.config.ProjectorTypes attribute) huzinaga (nbed.driver.NbedDriver attribute) huzinaga_scf() (in module nbed.scf.huzinaga_scf) I IBO (nbed.config.OccupiedLocalizerTypes attribute) IBOLocalizer (class in nbed.localizers.occupied) init_huzinaga_rhf_with_mu (nbed.config.NbedConfig attribute) L localization (nbed.config.NbedConfig attribute) localize() (nbed.localizers.occupied.OccupiedLocalizer method) localize_virtual() (nbed.localizers.virtual.ConcentricLocalizer method), [1] (nbed.localizers.virtual.VirtualLocalizer method) localized_system (nbed.driver.NbedDriver attribute) LocalizedSystem (class in nbed.localizers.system) M max_dft_cycles (nbed.config.NbedConfig attribute) max_hf_cycles (nbed.config.NbedConfig attribute) max_ram_memory (nbed.config.NbedConfig attribute) max_shells (nbed.config.NbedConfig attribute) (nbed.localizers.virtual.ConcentricLocalizer attribute) mm_charges (nbed.config.NbedConfig attribute) mm_coords (nbed.config.NbedConfig attribute) mm_radii (nbed.config.NbedConfig attribute) model_config (nbed.config.NbedConfig attribute) module nbed.config nbed.driver nbed.embed nbed.ham_builder nbed.localizers.occupied nbed.localizers.system nbed.localizers.virtual nbed.scf.embedded_hcore_funcs nbed.scf.huzinaga_scf nbed.utils MU (nbed.config.ProjectorTypes attribute) mu (nbed.driver.NbedDriver attribute) mu_level_shift (nbed.config.NbedConfig attribute) N n_act_proj_aos (nbed.localizers.virtual.ConcentricLocalizer attribute) n_active_atoms (nbed.config.NbedConfig attribute) (nbed.localizers.virtual.VirtualLocalizer attribute) n_mo_overwrite (nbed.config.NbedConfig attribute) nbed() (in module nbed.embed) nbed.config module nbed.driver module nbed.embed module nbed.ham_builder module nbed.localizers.occupied module nbed.localizers.system module nbed.localizers.virtual module nbed.scf.embedded_hcore_funcs module nbed.scf.huzinaga_scf module nbed.utils module NbedConfig (class in nbed.config) NbedDriver (class in nbed.driver) norm_cutoff (nbed.config.NbedConfig attribute) O occupied_threshold (nbed.config.NbedConfig attribute) OccupiedLocalizer (class in nbed.localizers.occupied) OccupiedLocalizerTypes (class in nbed.config) overlap_cutoff (nbed.config.NbedConfig attribute) overlap_two_basis (nbed.localizers.virtual.ConcentricLocalizer attribute) overwrite_config_kwargs() (in module nbed.config) (in module nbed.embed) P parse() (in module nbed.utils) parse_config() (in module nbed.config) PM (nbed.config.OccupiedLocalizerTypes attribute) PMLocalizer (class in nbed.localizers.occupied) post_embed() (nbed.driver.NbedDriver method) PROJECTED_AO (nbed.config.VirtualLocalizerTypes attribute) projected_overlap (nbed.localizers.virtual.ConcentricLocalizer attribute) projector (nbed.config.NbedConfig attribute) ProjectorTypes (class in nbed.config) pubchem_mol_geometry() (in module nbed.utils) R reduce_virtuals() (in module nbed.ham_builder) restricted_active (nbed.config.NbedConfig attribute) restricted_global (nbed.config.NbedConfig attribute) RestrictedLS (class in nbed.localizers.system) RestrictedOpenLS (class in nbed.localizers.system) run() (nbed.localizers.occupied.BOYSLocalizer method) (nbed.localizers.occupied.IBOLocalizer method) (nbed.localizers.occupied.OccupiedLocalizer method) (nbed.localizers.occupied.PMLocalizer method) (nbed.localizers.occupied.SPADELocalizer method) run_ccsd_emb (nbed.config.NbedConfig attribute) run_dft_in_dft (nbed.config.NbedConfig attribute) run_emb_ccsd() (in module nbed.driver) run_emb_fci() (in module nbed.driver) run_fci_emb (nbed.config.NbedConfig attribute) S save_ordered_xyz_file() (in module nbed.utils) savefile (nbed.config.NbedConfig attribute) setup_logs() (in module nbed.utils) shells (nbed.localizers.virtual.ConcentricLocalizer attribute) singular_values (nbed.localizers.virtual.ConcentricLocalizer attribute) SPADE (nbed.config.OccupiedLocalizerTypes attribute) SPADELocalizer (class in nbed.localizers.occupied) spin (nbed.config.NbedConfig attribute) symmetry (nbed.config.NbedConfig attribute) T two_e_cross (nbed.driver.NbedDriver attribute) U unit (nbed.config.NbedConfig attribute) UnrestrictedLS (class in nbed.localizers.system) V validate_xyz_file() (in module nbed.config) virtual_localization (nbed.config.NbedConfig attribute) virtual_threshold (nbed.config.NbedConfig attribute) VirtualLocalizer (class in nbed.localizers.virtual) VirtualLocalizerTypes (class in nbed.config) X xc_functional (nbed.config.NbedConfig attribute)