def get_up_down_spin(magmom, element, xc): magmom = np.linalg.norm(magmom) filename = get_pseudo_potential_suffix(element, xc) valence_electron = float(read_electron_valency(filename)) return [ valence_electron / 2 + magmom / 2, valence_electron / 2 - magmom / 2 ]
def get_up_down_spin(magmom, element, xc, data_path, year): magmom = np.linalg.norm(magmom) suffix = get_pseudo_potential_suffix(element, xc, year) filename = os.path.join(data_path, 'VPS/' + suffix + '.vps') valence_electron = float(read_electron_valency(filename)) return [ valence_electron / 2 + magmom / 2, valence_electron / 2 - magmom / 2 ]