uf3.representation.angles.arrange_deriv_3b

arrange_deriv_3b(triangle_values: numpy.ndarray, idx_lmn: numpy.ndarray, drij_dr: numpy.ndarray, drik_dr: numpy.ndarray, drjk_dr: numpy.ndarray, L: int, M: int, N: int) → List[List[numpy.ndarray]]

Parameters

• triangle_values (np.ndarray) – array of shape (n_triangles * 4, 3)

• idx_lmn (np.ndarray) – array of shape (n_triangles * 4, 3)

• dr{ij (np.ndarray) – direction-cosine arrays of shape (n_atoms, 3, n_triangles).

• ik (np.ndarray) – direction-cosine arrays of shape (n_atoms, 3, n_triangles).

• jk}_dr (np.ndarray) – direction-cosine arrays of shape (n_atoms, 3, n_triangles).

• L (int) – number of basis functions.

Returns

array-like list of shape

(n_atoms, 3, n_basis_functions) where 3 refers to the three cartesian directions x, y, and z.

Return type

force_grids (list)