def _set_isotope(self, mass_variances):
if mass_variances is True:
mv = None
else:
mv = mass_variances
self._isotope = Isotope(
self._mesh,
self._primitive,
mass_variances=mv,
frequency_factor_to_THz=self._frequency_factor_to_THz,
symprec=self._symmetry.get_symmetry_tolerance(),
cutoff_frequency=self._cutoff_frequency,
lapack_zheev_uplo=self._pp.get_lapack_zheev_uplo())
self._mass_variances = self._isotope.get_mass_variances()
def __init__(
self,
mesh,
primitive,
mass_variances=None, # length of list is num_atom.
band_indices=None,
sigmas=[],
frequency_factor_to_THz=VaspToTHz,
symprec=1e-5,
cutoff_frequency=None,
lapack_zheev_uplo='L'):
self._mesh = mesh
self._sigmas = sigmas
self._iso = Isotope(mesh,
primitive,
mass_variances=mass_variances,
band_indices=band_indices,
frequency_factor_to_THz=frequency_factor_to_THz,
symprec=symprec,
cutoff_frequency=cutoff_frequency,
lapack_zheev_uplo=lapack_zheev_uplo)