structuretoolkit.analyse.symmetrize_vectors

structuretoolkit.analyse.symmetrize_vectors(structure, vectors, use_magmoms=False, use_elements=True, symprec=1e-05, angle_tolerance=-1.0)

Symmetrization of natom x 3 vectors according to box symmetries

Parameters:

• structure (Atoms) – The structure to analyse.

• vectors (ndarray/list) – natom x 3 array to symmetrize

• use_magmoms (bool) – Whether to consider magnetic moments (cf.

• get_initial_magnetic_moments

• use_elements (bool) – If False, chemical elements will be ignored

• symprec (float) – Symmetry search precision

• angle_tolerance (float) – Angle search tolerance

Returns:

(np.ndarray) symmetrized vectors