OrbitalDoc

class emmet.core.molecules.orbitals.OrbitalDoc(**data)

Bases: PropertyDoc

Parameters:

• charge (int | None)

• spin_multiplicity (int | None)

• natoms (int | None)

• elements (list[Annotated[ElementTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, return_type=str, when_used=always)]] | None)

• nelements (int | None)

• nelectrons (int | None)

• composition (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• composition_reduced (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• formula_alphabetical (str | None)

• formula_pretty (str | None)

• formula_anonymous (str | None)

• chemsys (str | None)

• symmetry (PointGroupData | None)

• species_hash (str | None)

• coord_hash (str | None)

• property_name (str)

• property_id (str)

• molecule_id (MPculeID)

• deprecated (bool)

• deprecation_reasons (list[str] | None)

• level_of_theory (LevelOfTheory | None)

• solvent (str | None)

• lot_solvent (str | None)

• last_updated (datetime)

• origins (list[MolPropertyOrigin])

• warnings (list[str])

• open_shell (bool)

• nbo_population (list[NaturalPopulation])

• nbo_lone_pairs (list[LonePair] | None)

• nbo_bonds (list[Bond] | None)

• nbo_three_center_bonds (list[ThreeCenterBond] | None)

• nbo_hyperbonds (list[Hyperbond] | None)

• nbo_interactions (list[Interaction] | None)

• alpha_population (list[NaturalPopulation] | None)

• beta_population (list[NaturalPopulation] | None)

• alpha_lone_pairs (list[LonePair] | None)

• beta_lone_pairs (list[LonePair] | None)

• alpha_bonds (list[Bond] | None)

• beta_bonds (list[Bond] | None)

• alpha_three_center_bonds (list[ThreeCenterBond] | None)

• beta_three_center_bonds (list[ThreeCenterBond] | None)

• alpha_hyperbonds (list[Hyperbond] | None)

• beta_hyperbonds (list[Hyperbond] | None)

• alpha_interactions (list[Interaction] | None)

• beta_interactions (list[Interaction] | None)

static get_populations(nbo, indices)

Helper function to extract natural population information from NBO output

Parameters:

• nbo (dict[str, Any]) – Dictionary of NBO output data

• indices (list[int]) – Data subsets from which to extract natural populations

Returns:

population_sets (list of lists of NaturalPopulation)

static get_lone_pairs(nbo, indices)

Helper function to extract lone pair information from NBO output

Parameters:

• nbo (dict[str, Any]) – Dictionary of NBO output data

• indices (list[int]) – Data subsets from which to extract lone pair information

Returns:

lone_pairs (list of LonePairs)

static get_bonds(nbo, indices)

Helper function to extract bonding information from NBO output

Parameters:

• nbo (dict[str, Any]) – Dictionary of NBO output data

• indices (list[int]) – Data subsets from which to extract bonds

Returns:

bonds (list of Bonds)

static get_three_center_bonds(nbo, indices)

Helper function to extract bonding information from NBO output

Parameters:

• nbo (dict[str, Any]) – Dictionary of NBO output data

• indices (list[int]) – Data subsets from which to extract bonds

Returns:

threec_bonds (list of ThreeCenterBonds)

static get_hyperbonds(nbo, indices)

Helper function to extract hyperbond information form NBO output

Parameters:

• nbo (dict[str, Any]) – Dictionary of NBO output data

• indices (list[int]) – Data subsets from which to extract interactions

Returns:

interactions (list of Hyperbonds)

static get_interactions(nbo, indices)

Helper function to extract orbital interaction information from NBO output

Parameters:

• nbo (dict[str, Any]) – Dictionary of NBO output data

• indices (list[int]) – Data subsets from which to extract interactions

Returns:

interactions (list of Interactions)

classmethod from_task(task, molecule_id, deprecated=False, **kwargs)

Construct an orbital document from a task

Parameters:

• task (TaskDocument) – document from which vibrational properties can be extracted

• molecule_id (MPculeID) – MPculeID

• deprecated (bool) – bool. Is this document deprecated?

• kwargs – to pass to PropertyDoc

Returns:

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].