uf3.representation.bspline.featurize_force_2B

featurize_force_2B(basis_functions, distances, drij_dR, knot_sequence, trailing_trim=0)[source]
Parameters

  • basis_functions (list) – list of callable basis functions.

  • distances (np.ndarray) – vector of distances of the same length as the last dimension of drij_dR.

  • drij_dR (np.ndarray) – distance-derivatives, e.g. from ufpotential.data.two_body.derivatives_by_interaction. Shape is (n_atoms, 3, n_distances).

  • knot_sequence (np.ndarray) – list of knot positions.

  • trailing_trim (int) – number of basis functions at trailing edge to suppress. Useful for ensuring smooth cutoffs.

Returns

rotation-invariant representations generated

using BSpline basis corresponding to force information. Array shape is (n_atoms, 3, n_basis_functions), where the second dimension corresponds to the three cartesian directions.

Return type

x (np.ndarray)