quemb.molbe.scanner.FDinfo

class quemb.molbe.scanner.FDinfo(kind='reference', atom_idx=<factory>, axis_idx=<factory>, delta_bohr=<factory>, ref_mol=None)

Container for finite difference metadata.

Attributes

kind: str = 'reference'

ref_mol: Mole | None = None

atom_idx: list[int] | None

axis_idx: list[int] | None

delta_bohr: list[float] | None

Methods

__init__([kind, atom_idx, axis_idx, ...])