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)
