quemb.shared.io.write_cube¶
- quemb.shared.io.write_cube(be_object, cube_file_path, fragment_idx=None, cubegen_kwargs=None)¶
Write cube files of embedding orbitals from a BE object.
- Parameters:
be_object (
BE) – BE object containing the fragments, each of which contains embedding orbitals.cube_file_path (
str|PathLike) – Directory to write the cube files to.fragment_idx (
Sequence[int] |None) – Index of the fragments to write the cube files for. If None, write all fragments.cubegen_kwargs (
Dict[str,Any] |None) – Keyword arguments passed to cubegen.orbital.
- Return type: