FiniteDifferenceDocument#

pydantic model atomate2.vasp.schemas.defect.FiniteDifferenceDocument[source]#

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)[source]#

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