def set_irreps(self, q, degeneracy_tolerance=1e-4):
self._irreps = IrReps(self._dynamical_matrix,
q,
factor=self._factor,
symprec=self._symprec,
degeneracy_tolerance=degeneracy_tolerance,
log_level=self._log_level)
return self._irreps.run()
def set_irreps(self,
q,
is_little_cogroup=False,
nac_q_direction=None,
degeneracy_tolerance=1e-4):
self._set_dynamical_matrix()
self._irreps = IrReps(self._dynamical_matrix,
q,
is_little_cogroup=is_little_cogroup,
nac_q_direction=nac_q_direction,
factor=self._factor,
symprec=self._symprec,
degeneracy_tolerance=degeneracy_tolerance,
log_level=self._log_level)
return self._irreps.run()
def __set_IRLabels(self, phonon, degeneracy_tolerance, factor, q, symprec):
"""
sets list of irreducible labels and list of frequencies without degeneracy
"""
# phonon.set_dynamical_matrix()
self.__Irrep = IrReps(dynamical_matrix=phonon._dynamical_matrix,
q=q,
is_little_cogroup=False,
nac_q_direction=None,
factor=factor,
symprec=symprec,
degeneracy_tolerance=degeneracy_tolerance)
self.__Irrep.run()
self._IRLabels = self.__Irrep._get_ir_labels()
self.__ListOfModesWithDegeneracy = self.__Irrep._get_degenerate_sets()
self.__freqlist = {}
for band in range(len(self.__ListOfModesWithDegeneracy)):
self.__freqlist[band] = self.__ListOfModesWithDegeneracy[band][0]
def set_irreps(self,
q,
is_little_cogroup=False,
nac_q_direction=None,
degeneracy_tolerance=1e-4):
if self._dynamical_matrix is None:
print("Warning: Dynamical matrix has not yet built.")
self._irreps = None
return None
self._irreps = IrReps(self._dynamical_matrix,
q,
is_little_cogroup=is_little_cogroup,
nac_q_direction=nac_q_direction,
factor=self._factor,
symprec=self._symprec,
degeneracy_tolerance=degeneracy_tolerance,
log_level=self._log_level)
return self._irreps.run()
