FiniteDifferenceDocument

pydantic model atomate2.vasp.schemas.defect.FiniteDifferenceDocument

Collection of computed wavefunction overlap objects.

Overlaps obtained using a single reference WAVECAR and a list of WAVECARs from distorted structures.

field wswqs: list[WSWQ] [Required]

field dir_name: str = None

Directory where the WSWQ calculations are performed

field ref_dir: str = None

Directory where the reference W(0) wavefunction comes from

field distorted_dirs: list[str] = None

Directories where the distorted W(Q) wavefunctions come from

classmethod from_directory(directory, ref_dir=None, distorted_dirs=None)

Read the FiniteDiff file.

Parameters:

• directory (str | Path) – Path to the FiniteDiff directory.

• ref_dir (str | Path) – Directory where the reference W(0) wavefunction comes from.

• distorted_dirs (List[str | Path]) – List of directories where the distorted W(Q) wavefunctions come from.

Returns:

FiniteDiffDocument object.

Return type:

FiniteDiffDocument