def __init__( self, surface, name=DEFAULT, identifiers=tuple(), added_atoms=DEFAULT, periodicity=tuple(tuple()), charge=0, initial_state=DEFAULT, parameters=DEFAULT, ): if added_atoms is DEFAULT: added_atoms = Atoms([]) self.__identifiers = convertShorthand(identifiers) surface = surface.copy() self.__periodicity = np.array(periodicity) self.__added_atoms = added_atoms.copy() self.__initial_state = initial_state self.__charge=charge API.System.__init__( self, name=name, sub_systems=[surface], initial_state=initial_state, parameters=parameters, )
def initialStateIdentifiers(self, identifiers): return convertShorthand(identifiers)
def identifiers(self): return convertShorthand(self.__identifiers)