uf3.forcefield.calculator.evaluate_forces_3b

evaluate_forces_3b(geom: ase.atoms.Atoms, knot_sequences: List[numpy.ndarray], c_grid: numpy.ndarray, sup_geom: Optional[ase.atoms.Atoms] = None) → numpy.ndarray

Evaluate forces of a configuration based on knot sequences and bspline coefficients.

Parameters

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

• knot_sequences (list) – knot sequences.

• c_grid (np.ndarray) – 3D grid of bspline coefficients.

• sup_geom (ase.Atoms) – optional supercell.

Returns

force components for each atom in configuration.

Return type

forces (np.ndarray)