def get_dipole_moment(self, atoms): if ('dipole' not in self.parameters.get('output', []) or atoms.pbc.any()): raise NotImplementedError return FileIOCalculator.get_dipole_moment(self, atoms)
def get_dipole_moment(self, atoms): if ('dipole' not in self.parameters.get('output', []) or atoms.pbc.any()): raise PropertyNotImplementedError return FileIOCalculator.get_dipole_moment(self, atoms)
def get_dipole_moment(self, atoms=None): self.parameters['polarisation_calculate'] = True self.parameters['do_properties'] = True return FileIOCalculator.get_dipole_moment(self, atoms)