FiniteDifferenceDocument

class atomate2.vasp.schemas.defect.FiniteDifferenceDocument(*, wswqs, dir_name=None, ref_dir=None, distorted_dirs=None)

Bases: BaseModel

Collection of computed wavefunction overlap objects.

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

Parameters:

• wswqs (list[WSWQ])

• dir_name (str)

• ref_dir (str)

• distorted_dirs (list[str])

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

model_config = {}

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