uf3.representation.angles.featurize_energy_3b

featurize_energy_3b(geom: ase.atoms.Atoms, knot_sets: List[List[numpy.ndarray]], basis_functions: List, hashes: List, supercell: Optional[ase.atoms.Atoms] = None, trailing_trim: int = 0) → List[numpy.ndarray]

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 interaction

• hashes (list) – list of three-body hashes.

• supercell (ase.Atoms) – optional supercell.

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

Returns

feature grid per interaction.

Return type

grid_3b (List of np.ndarray)