atomistics.calculators.hessian.calc_forces_transformed

atomistics.calculators.hessian.calc_forces_transformed(force_constants: ndarray, structure_equilibrium: Atoms, structure: Atoms) → tuple[ndarray, ndarray]

Calculate the transformed forces and displacements.

Parameters:

• force_constants (np.ndarray) – The force constants array.

• structure_equilibrium (Atoms) – The equilibrium structure.

• structure (Atoms) – The current structure.

Returns:

The transformed forces and displacements.

Return type:

Tuple[np.ndarray, np.ndarray]