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
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