uf3.representation.angles.featurize_force_3b

featurize_force_3b(geom: ase.atoms.Atoms, knot_sets: List[List[numpy.ndarray]], basis_functions: List[List], trio_hashes: Dict[int, numpy.ndarray], supercell: Optional[ase.atoms.Atoms] = None, trailing_trim: int = 0) → List[List[List[numpy.ndarray]]][source]

Generate features per force component per atom for a configuration.

Parameters

  • geom (ase.Atoms) – configuration of interest.

  • knot_sets (np.ndarray) – list of lists of knot sequences per interaction

  • basis_functions (list) – list of lists of callable basis functions for each chemical interaction

  • trio_hashes (dict) – map of interaction to integer hashes.

  • supercell (ase.Atoms) – optional supercell.

  • trailing_trim (int) – number of

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

grid_3b (list)