atomistics.calculators.hessian.get_forces#
- atomistics.calculators.hessian.get_forces(force_constants: ndarray, structure_equilibrium: Atoms, structure: Atoms) ndarray[source]#
Calculate the forces on atoms based on the force constants, equilibrium structure, and current structure.
- Parameters:
force_constants (np.ndarray) – The force constants array.
structure_equilibrium (Atoms) – The equilibrium structure.
structure (Atoms) – The current structure.
- Returns:
The forces on atoms.
- Return type:
np.ndarray