matlantis_features.features.phonon.symmetry.resolve_force_constants(atoms: Atoms, atoms_N: Atoms, symmetry_operations: SymmetryOperations, forces: ndarray, disp_index: ndarray, disp: ndarray) → ndarray#

Calculate the force constant from the least number of displacemented structures.

Parameters

  • atoms (Atoms) – The input structure.

  • atoms_N (Atoms) – The supercell.

  • symmetry_operations (SymmetryOperations) – The symmetry operations in the supercell.

  • forces (np.ndarray) – The forces of the displaced structures.

  • disp_index (np.ndarray) – The index of the displaced atom.

  • disp (np.ndarray) – the displacment vector of the displaced atom.

Returns

The force constant.

Return type

np.ndarray