ElectronPhononRenormalisationDoc

class atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc(*, nsites=None, elements=None, nelements=None, composition=None, composition_reduced=None, formula_pretty=None, formula_anonymous=None, chemsys=None, volume=None, density=None, density_atomic=None, symmetry=None, structure=None, temperatures=None, band_gaps=None, vbms=None, cbms=None, delta_band_gaps=None, bulk_band_gap=None, raw_data=None)[source]

Bases: StructureMetadata

Electron-phonon band gap renormalisation document.

Parameters:

  • nsites (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)

  • 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_pretty (str | None)

  • formula_anonymous (str | None)

  • chemsys (str | None)

  • volume (float | None)

  • density (float | None)

  • density_atomic (float | None)

  • symmetry (SymmetryData | None)

  • structure (Structure)

  • temperatures (list[float])

  • band_gaps (list[float])

  • vbms (list[float])

  • cbms (list[float])

  • delta_band_gaps (list[float])

  • bulk_band_gap (float)

  • raw_data (RawElectronicData)

classmethod from_band_structures(temperatures, displacement_band_structures, displacement_structures, displacement_uuids, displacement_dirs, bulk_band_structure, bulk_structure, bulk_uuid, bulk_dir, elph_uuid, elph_dir, original_structure)[source]

Calculate an electron-phonon renormalisation document from band structures.

Parameters:

  • temperatures (list of float) – The temperatures at which electron phonon properties were calculated.

  • displacement_band_structures (list of BandStructure) – The electron-phonon displaced band structures.

  • displacement_structures (list of Structure) – The electron-phonon displaced structures.

  • displacement_uuids (list of str) – The UUIDs of the electron-phonon displaced band structure calculations.

  • displacement_dirs (list of str) – The calculation directories of the electron-phonon displaced band structure calculations.

  • bulk_band_structure (BandStructure) – The band structure of the bulk undisplaced supercell calculation.

  • bulk_structure (Structure) – The structure of the bulk undisplaced supercell.

  • bulk_uuid (str) – The UUID of the bulk undisplaced supercell band structure calculation.

  • bulk_dir (str) – The directory of the bulk undisplaced supercell band structure calculation.

  • elph_uuid (str) – The UUID of the electron-phonon calculation that generated the displaced structures.

  • elph_dir (str) – The directory of electron-phonon calculation that generated the displaced structures.

  • original_structure (Structure) – The original primitive structure for which electron-phonon calculations were performed.

Returns:

An electron-phonon renormalisation document.

Return type:

ElectronPhononRenormalisationDoc

model_config = {}

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