Non-analytical corrections (NAC)

This object contains the information needed to calculate the non-analytical corrections in phonopy phonon calculations. This includes the crystal structure, Born effective charges and dielectric tensor.

Setters and getters are provided to store the data from aiida objects and get the data in phonopy format:

example of use

Setup the nac_data object from calculation output data

structure = StructureData()
born_charges = NumpyArray()
dielectric_tensor = NumpyArray()

nac_data = NacData(structure=structure,
                   born_charges=born_charges,
                   epsilon=dielectric_tensor)

Use this object to setup a phonopy calculation

phonon = Phonopy()
primitive = phonon.get_primitive()
nac_parameters = nac_data.get_born_parameters_phonopy(primitive_cell=primitive.get_cell())
phonon.set_nac_params(nac_parameters)