uf3.data.geometry.get_supercell_factors

get_supercell_factors(cell: Union[ase.cell.Cell, numpy.ndarray], r_cut: float = 10) → numpy.ndarray

Identify minimum number of replicas along each lattice vector direction to ensure that atoms within the unit cell may interact with neighbors (in periodic images) at distances of r_cut or more.

Parameters

• cell (ase.cell, np.ndarray) – 3x3 array of lattice vectors.

• r_cut (float) – cutoff radius.

Returns

minimum number of images per direction (radius).

Return type

supercell_factors