get_forces¶

atomate2.common.jobs.anharmonicity.get_forces(force_constants, phonon_supercell, displaced_structures)[source]¶

Calculate the DFT forces and harmonic forces.

Parameters:

force_constants (ForceConstants) – The force constants calculated by phonopy
phonon_supercell (Structure) – The supercell used for the phonon calculation
displaced_structures (dict[str, list]) – The output of run_displacements

Returns:

List of forces in the form [DFT forces, harmonic forces]

Return type:

list[np.ndarray]