uf3.representation.distances.get_distance_derivatives

get_distance_derivatives(geom: ase.atoms.Atoms, supercell: ase.atoms.Atoms, r_min: float = 0.0, r_max: float = 10.0) → Tuple[numpy.ndarray, numpy.ndarray][source]

Identify pair distances within a supercell, subject to r_min < r < r_max, along with derivatives for evaluating forces. Legacy function for unary systems.

Parameters

  • supercell (ase.Atoms) – output of get_supercell used to account for atoms in periodic images.

  • geom (ase.Atoms) – unit cell ase.Atoms.

  • r_min (float) – minimum pair distance to consider.

  • r_max (float) – maximum pair distance to consider.

Returns

flattened np.ndarray of pair distances across supercell

within range.

drij_dR: np.ndarray of shape (n_atoms, 3, n_distances)

and the second dimension corresponds to x, y, and z directions. Used to evaluate forces.

Return type

distances