PhononDOS

class emmet.core.phonon.PhononDOS(**data)

Bases: BandTheoryBase

Define schema of pymatgen phonon density of states.

Parameters:

  • identifier (str | None)

  • structure (Annotated[StructureTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedStructureDict, when_used=always)] | None)

  • run_type (RunType | None)

  • frequencies (list[float])

  • densities (list[float])

  • projected_densities (list[list[float]] | None)

classmethod from_pmg(config)

Correctly parse pymatgen-like objects.

Return type:

Any

Parameters:

config (PhononDos | CompletePhononDos | dict)

property to_pmg: PhononDos | CompletePhononDos

Get / cache corresponding pymatgen object.

classmethod from_phonopy(phonon_dos_file, structure_file=None, projected_dos_file=None, **kwargs)

Create a PhononDOS from phonopy .dat output.

Ref. for data formats used by phonopy: - total_dos.dat : https://phonopy.github.io/phonopy/output-files.html#total-dos-dat-and-projected-dos-dat - projected_dos.dat : https://phonopy.github.io/phonopy/output-files.html#file-format-of-projected-dos-dat

Return type:

Self

Parameters:

  • phonon_dos_file (Annotated[str | Path | DirEntry[str] | PathLike[str], PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=str, when_used=always)])

  • structure_file (Annotated[str | Path | DirEntry[str] | PathLike[str], PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=str, when_used=always)] | None)

  • projected_dos_file (Annotated[str | Path | DirEntry[str] | PathLike[str], PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=str, when_used=always)] | None)

Parameters

phonon_dos_file (FSPathType) : path to total_dos.dat structure_file (FSPathType or None) : path to a POSCAR-like object,

either the base computational cell (POSCAR) or the supercell used in the phonon calculation (SPOSCAR).

projected_dos_file (FSPathType or None) : path to projected_dos.dat **kwargs : any other kwargs to pass into the PhononDOS constructor

model_config: ClassVar[ConfigDict] = {}

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