Index A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | W | X | Z A align_fragment_columns() (crystod.salc.PySCFCrystalOrbitalDiagram method) amplitudes (crystod.phonon.ModulationTerm attribute) analyze_symmetry() (crystod.phonon.SymmetryAdaptedModulation static method) apply_symmetry_constraints() (in module crystod.md) arm_chunks (crystod.group.InducedRepresentation property) assign_bond_characters() (in module crystod.salc) atom (crystod.mol.AtomicOrbital attribute) atomic_ion_levels() (crystod.salc.PySCFCrystalOrbitalDiagram method) AtomicOrbital (class in crystod.mol) attach_atomic_columns() (crystod.salc.PySCFCrystalOrbitalDiagram method) B band_gap (crystod.search.Material attribute) band_indices (crystod.phonon.PhononMode attribute) basis (crystod.group.IsotropySubgroup attribute) bilbao_cif_lines() (in module crystod.group) bloch_overlap() (crystod.salc.CrystalOrbitalDiagram method) build_basis() (in module crystod.mol) build_bz_traces() (in module crystod.bz) build_supercell_bz_traces() (in module crystod.bz) build_symmetry_adapted_modes() (in module crystod.phonon) build_symmetry_projector() (in module crystod.md) C calc_reducible_characters() (crystod.salc.CrystalOrbital method) cell (crystod.search.Material attribute) CELL_CHOICES (in module crystod.search) cell_space_group_number (crystod.search.Material attribute) commensurate_qpoints() (in module crystod.phonon) compound_formula() (crystod.salc.PySCFCrystalOrbitalDiagram method) compute_star() (in module crystod.group) (in module crystod.salc) compute_term_energies() (in module crystod.group) compute_xrd_pattern() (in module crystod.xrd) computed_irreps_at() (crystod.group.SpaceGroupIrrepAlgebra method) conjugate_partner() (crystod.group.InducedRepresentation method) conventional_k() (crystod.group.IsoIRLabeler method) conventional_operations() (crystod.group.IsoIRLabeler method) conventional_setting() (crystod.group.IsotropyAnalyzer method) couple_shells() (in module crystod.group) CoupledRepresentation (class in crystod.group) crystal_system (crystod.search.Material attribute) CrystalOrbital (class in crystod.salc) CrystalOrbitalDiagram (class in crystod.salc) crystod.bz module crystod.group module crystod.mag module crystod.md module crystod.mol module crystod.phonon module crystod.salc module crystod.search module crystod.xrd module D d (crystod.xrd.Peak attribute) decompose() (in module crystod.group) decompose_characters() (crystod.group.IsoIRLabeler method) decompose_characters_many() (crystod.group.IsoIRLabeler method) decompose_orbital_rep() (crystod.salc.SymmetryAdaptedOrbitalBasis method) decompose_product() (crystod.group.SpaceGroupIrrepAlgebra method) decompose_representation() (in module crystod.group) degeneracy (crystod.phonon.PhononMode property) deprecated (crystod.search.Material attribute) describe_mode_spaces() (crystod.phonon.SymmetryOnlyVibrations method) description (crystod.search.SearchResult attribute) direct_product_character() (in module crystod.group) direction (crystod.group.IsotropySubgroup attribute) direction_label() (crystod.group.IsotropyAnalyzer method) E EHT_PARAMETERS (in module crystod.mol) EhtFragmentDiagram (class in crystod.mol) eigenvectors (crystod.phonon.SymmetryAdaptedModulation attribute) element (crystod.mol.AtomicOrbital attribute) energy_above_hull (crystod.search.Material attribute) enumerate_directions() (crystod.group.IsotropyAnalyzer method) errors (crystod.phonon.ImaginaryModeResult attribute) experimental (crystod.search.Material attribute) F families (crystod.xrd.Peak attribute) families_label (crystod.xrd.Peak property) fetch_materials() (in module crystod.search) filters (crystod.search.SearchResult attribute) find_irrep() (crystod.group.SpaceGroupIrrepAlgebra method) find_star_representative() (in module crystod.phonon) fixed_space() (crystod.group.IsotropyAnalyzer method) format_irrep_table() (in module crystod.group) format_product_report() (in module crystod.group) format_salc() (in module crystod.mol) format_spacegroup_table() (in module crystod.group) format_star_lines() (in module crystod.group) (in module crystod.salc) format_table() (in module crystod.search) formula (crystod.search.Material attribute) (crystod.xrd.XRDPattern attribute) frequency (crystod.phonon.PhononMode attribute) from_document() (crystod.search.Material class method) from_representation() (crystod.group.IsotropyAnalyzer class method) full_dimension() (crystod.group.SpaceGroupIrrepAlgebra method) G get_atomic_orbital_characters() (crystod.salc.CrystalOrbital method) get_brillouin_zone_3d() (in module crystod.bz) get_character_table() (in module crystod.group) get_commensurate_supercell_matrix() (in module crystod.phonon) get_commensurate_supercell_sizes() (crystod.phonon.SymmetryAdaptedModulation static method) get_constraint_description() (in module crystod.md) get_element_indices() (crystod.salc.SymmetryAdaptedOrbitalBasis method) get_folded_gamma_points() (in module crystod.bz) get_high_symmetry_qpoints() (crystod.phonon.SymmetryOnlyVibrations method) get_irrep_labels() (crystod.phonon.SymmetryOnlyVibrations method) (crystod.salc.CrystalOrbital method) (in module crystod.phonon) get_irt_irreps_at_k() (crystod.salc.CrystalOrbital method) get_irt_special_points() (crystod.salc.CrystalOrbital method) (in module crystod.phonon) get_isoir_label_map() (in module crystod.group) get_kpoint_name() (crystod.salc.CrystalOrbital method) get_little_group() (crystod.salc.CrystalOrbital method) get_little_group_symbol() (crystod.salc.CrystalOrbital method) get_longitudinal_ratio() (in module crystod.phonon) get_mode_labels() (crystod.phonon.SymmetryAdaptedModulation method) get_modified_permutation_rep() (crystod.salc.CrystalOrbital method) get_modulated_structure() (crystod.phonon.SymmetryAdaptedModulation method) get_multipole_rank_lists() (in module crystod.mag) get_orbital_basis() (crystod.salc.SymmetryAdaptedOrbitalBasis method) get_orbital_characters() (in module crystod.group) get_orbital_rep() (crystod.salc.SymmetryAdaptedOrbitalBasis method) get_permutation_characters() (crystod.salc.CrystalOrbital method) get_permutation_matrices() (in module crystod.mol) get_permutation_reps_at_k() (crystod.salc.CrystalOrbital method) get_q_label() (crystod.phonon.SymmetryAdaptedModulation method) get_seekpath_kpath() (in module crystod.bz) get_site_symmetry_operations() (in module crystod.md) get_special_kpoints() (in module crystod.bz) get_spin_representation() (in module crystod.mag) get_supercell_displacements() (crystod.phonon.SymmetryOnlyVibrations method) get_supercell_size() (crystod.phonon.SymmetryOnlyVibrations method) get_symmetry() (in module crystod.mol) get_symmetry_adapted_spaces() (crystod.phonon.SymmetryOnlyVibrations method) get_target_element_positions() (crystod.salc.CrystalOrbital method) get_vibration_basis() (crystod.phonon.SymmetryOnlyVibrations method) get_vibration_rep() (crystod.phonon.SymmetryOnlyVibrations method) ground_state() (in module crystod.group) H h_ii (crystod.mol.AtomicOrbital attribute) hamiltonian() (crystod.salc.CrystalOrbitalDiagram method) hamiltonian_matrix() (in module crystod.mol) hkl (crystod.xrd.Peak attribute) hund_candidates() (in module crystod.group) I image_elements() (crystod.group.CoupledRepresentation method) (crystod.group.InducedRepresentation method) imaginary_mode_subgroups() (in module crystod.phonon) ImaginaryModeResult (class in crystod.phonon) index (crystod.group.IsotropySubgroup attribute) induced_characters() (crystod.group.SpaceGroupIrrepAlgebra method) induced_characters_at() (crystod.group.SpaceGroupIrrepAlgebra method) InducedRepresentation (class in crystod.group) intensity (crystod.xrd.Peak attribute) (crystod.xrd.XRDPattern property) interpret_query() (in module crystod.search) irreducible_decomposition() (crystod.salc.CrystalOrbital method) irrep (crystod.group.IsotropySubgroup attribute) is_imaginary (crystod.phonon.PhononMode property) isoir_display_arm() (crystod.group.SpaceGroupIrrepAlgebra method) IsoIRLabeler (class in crystod.group) isotropy_subgroups() (in module crystod.group) (in module crystod.phonon) IsotropyAnalyzer (class in crystod.group) IsotropySubgroup (class in crystod.group) (class in crystod.phonon) K KALPHA_DOUBLETS (in module crystod.xrd) kpoint_name() (crystod.group.IsoIRLabeler method) L l (crystod.mol.AtomicOrbital attribute) label (crystod.group.InducedRepresentation property) (crystod.group.IsotropySubgroup attribute) (crystod.search.Material property) label_characters() (crystod.group.IsoIRLabeler method) label_phonon_modes() (in module crystod.phonon) labels (crystod.phonon.PhononMode attribute) line (crystod.xrd.Peak attribute) little_group() (crystod.group.SpaceGroupIrrepAlgebra method) little_group_data() (crystod.salc.CrystalOrbitalDiagram method) (crystod.salc.PySCFCrystalOrbitalDiagram method) load_isoir_irreps() (in module crystod.group) load_molecule() (in module crystod.mol) load_structure() (in module crystod.xrd) M m (crystod.mol.AtomicOrbital attribute) Material (class in crystod.search) material_id (crystod.search.Material attribute) materials (crystod.search.SearchResult attribute) MaterialsProjectError mode (crystod.phonon.ImaginaryModeResult attribute) mode_indices (crystod.phonon.ModulationTerm attribute) mode_info (crystod.phonon.SymmetryAdaptedModulation attribute) mode_vectors (crystod.phonon.SymmetryAdaptedModulation attribute) MODiagram (class in crystod.mol) ModulationTerm (class in crystod.phonon) module crystod.bz crystod.group crystod.mag crystod.md crystod.mol crystod.phonon crystod.salc crystod.search crystod.xrd multiplicity (crystod.xrd.Peak attribute) MULTIPOLE_NAMES (in module crystod.mag) N n (crystod.mol.AtomicOrbital attribute) n_free (crystod.group.IsotropySubgroup attribute) n_modes (crystod.phonon.SymmetryAdaptedModulation property) normalize_material_id() (in module crystod.search) nsites (crystod.search.Material attribute) number (crystod.group.IsotropySubgroup attribute) O orbital_label (crystod.mol.AtomicOrbital property) origin (crystod.group.IsotropySubgroup attribute) overlap_at() (crystod.salc.PySCFCrystalOrbitalDiagram method) overlap_matrix() (in module crystod.mol) P parse_config() (in module crystod.group) parse_manual_band() (in module crystod.bz) parse_transformation_matrix() (in module crystod.bz) Peak (class in crystod.xrd) PEAK_PROFILES (in module crystod.xrd) peaks (crystod.xrd.XRDPattern attribute) PhononMode (class in crystod.phonon) plot_xrd_pattern() (in module crystod.xrd) poscar_filename() (in module crystod.search) poscar_lines() (in module crystod.group) POSCAR_PREFIXES (in module crystod.search) poscar_text() (in module crystod.search) prepare_bands() (crystod.salc.PySCFCrystalOrbitalDiagram method) prettify_label() (in module crystod.bz) print_mode_info() (crystod.phonon.SymmetryAdaptedModulation method) print_report() (crystod.mol.EhtFragmentDiagram method) (crystod.mol.MODiagram method) (crystod.mol.PyscfDiagram method) project_salcs() (in module crystod.mol) PySCFCrystalOrbitalDiagram (class in crystod.salc) PyscfDiagram (class in crystod.mol) Q qpoint (crystod.phonon.ModulationTerm attribute) (crystod.phonon.PhononMode attribute) qpoint_label (crystod.phonon.PhononMode attribute) query (crystod.search.SearchResult attribute) R read_xdatcar() (in module crystod.md) representative_q (crystod.phonon.PhononMode attribute) resolve_direction() (crystod.group.IsotropyAnalyzer method) resolve_kpoint_input() (in module crystod.group) (in module crystod.salc) resolve_qpoint() (crystod.phonon.SymmetryOnlyVibrations method) (in module crystod.phonon) resolve_space_group() (in module crystod.search) run() (crystod.salc.PySCFCrystalOrbitalDiagram method) S scan_imaginary_modes() (in module crystod.phonon) SCHOENFLIES_TO_HM (in module crystod.mol) search_materials() (in module crystod.search) SearchResult (class in crystod.search) separate_ferro_combination() (in module crystod.mag) shell (crystod.mol.AtomicOrbital attribute) shell_terms() (in module crystod.group) site_symmetry_irreps() (crystod.salc.PySCFCrystalOrbitalDiagram method) size (crystod.group.IsotropySubgroup attribute) sketch_partners() (crystod.salc.CrystalOrbitalDiagram method) (crystod.salc.PySCFCrystalOrbitalDiagram method) smear_pattern() (in module crystod.xrd) solve_at() (crystod.salc.CrystalOrbitalDiagram method) (crystod.salc.PySCFCrystalOrbitalDiagram method) sort (crystod.search.SearchResult attribute) SORT_KEYS (in module crystod.search) space_group (crystod.phonon.ImaginaryModeResult attribute) (crystod.search.Material attribute) (crystod.xrd.XRDPattern attribute) space_group_number (crystod.phonon.ImaginaryModeResult attribute) (crystod.search.Material attribute) SpaceGroupIrrepAlgebra (class in crystod.group) special_kpoints() (crystod.salc.CrystalOrbitalDiagram method) stabilizer_of() (crystod.group.IsotropyAnalyzer method) standardize_cell() (in module crystod.search) star() (crystod.group.SpaceGroupIrrepAlgebra method) structure (crystod.search.Material attribute) structure_name (crystod.xrd.XRDPattern attribute) subgroup_of() (crystod.group.IsotropyAnalyzer method) subgroups (crystod.phonon.ImaginaryModeResult attribute) supercell_for() (crystod.salc.CrystalOrbitalDiagram method) symbol (crystod.group.IsotropySubgroup attribute) SymmetryAdaptedModulation (class in crystod.phonon) SymmetryAdaptedOrbitalBasis (class in crystod.salc) SymmetryModeAnalysis (class in crystod.group) SymmetryOnlyVibrations (class in crystod.phonon) T table_lines() (crystod.search.SearchResult method) (crystod.xrd.XRDPattern method) total (crystod.search.SearchResult attribute) translation_phases() (crystod.group.InducedRepresentation method) truncated (crystod.search.SearchResult property) two_theta (crystod.xrd.Peak attribute) (crystod.xrd.XRDPattern property) two_theta_range (crystod.xrd.XRDPattern attribute) U url (crystod.search.Material property) W wavelengths (crystod.xrd.XRDPattern attribute) WAVELENGTHS (in module crystod.xrd) write_displaced_structure() (crystod.phonon.SymmetryOnlyVibrations method) write_html() (crystod.mol.EhtFragmentDiagram method) (crystod.mol.MODiagram method) (crystod.mol.PyscfDiagram method) write_peak_table() (in module crystod.xrd) write_poscar() (in module crystod.search) write_vesta_with_arrows() (in module crystod.phonon) X xray_type (crystod.xrd.XRDPattern attribute) XRAY_TYPES (in module crystod.xrd) XRDPattern (class in crystod.xrd) Z zeta (crystod.mol.AtomicOrbital attribute)
