def set_thermal_distances(self, atom_pairs, t_step=10, t_max=1000, t_min=0, cutoff_frequency=None): """ atom_pairs: List of list Mean square distances are calculated for the atom_pairs e.g. [[1, 2], [1, 4]] cutoff_frequency: phonon modes that have frequencies below cutoff_frequency are ignored. """ td = ThermalDistances(self._mesh.get_frequencies(), self._mesh.get_eigenvectors(), self._supercell, self._primitive, self._mesh.get_qpoints(), cutoff_frequency=cutoff_frequency) td.set_temperature_range(t_min, t_max, t_step) td.run(atom_pairs) self._thermal_distances = td
def set_thermal_distances( self, atom_pairs, t_step=10, t_max=1000, t_min=0, cutoff_eigenvalue=None ): """ atom_pairs: List of list Mean square distances are calculated for the atom_pairs e.g. [ [ 1, 2 ], [ 1, 4 ] ] cutoff_eigenvalue: phonon modes that have frequencies below cutoff_eigenvalue are ignored. e.g. 0.1 (THz) """ td = ThermalDistances( self.__mesh.get_eigenvalues(), self.__mesh.get_eigenvectors(), self.__mesh.get_weights(), self.supercell, self.primitive, self.__mesh.get_qpoints(), symprec=self.symprec, factor=self.factor, cutoff_eigenvalue=cutoff_eigenvalue ) td.set_temperature_range( t_min, t_max, t_step ) td.set_thermal_distances( atom_pairs ) self.__thermal_distances = td