def get_number_of_spins(self):
if self.calc is None:
raise PropertyNotPresent(error_template % 'Number of spins')
nspins = self.calc.get_number_of_spins()
if nspins is None:
warnings.warn(warn_template % 'Number of spins')
return nspins
def get_eigenvalues(self, **kwargs):
if self.calc is None:
raise PropertyNotPresent(error_template % 'Eigenvalues')
eigenvalues = self.calc.get_eigenvalues(**kwargs)
if eigenvalues is None:
warnings.warn(warn_template % 'Eigenvalues')
return eigenvalues
def get_k_point_weights(self):
if self.calc is None:
raise PropertyNotPresent(error_template % 'K-point weights')
k_point_weights = self.calc.get_k_point_weights()
if k_point_weights is None:
warnings.warn(warn_template % 'K-point weights')
return k_point_weights
def get_ibz_k_points(self):
if self.calc is None:
raise PropertyNotPresent(error_template % 'IBZ k-points')
ibzkpts = self.calc.get_ibz_k_points()
if ibzkpts is None:
warnings.warn(warn_template % 'IBZ k-points')
return ibzkpts
def _get(self, name):
# Cyclic import, should restructure.
from ase.calculators.calculator import PropertyNotPresent
dct = self._outputmixin_get_results()
try:
return dct[name]
except KeyError:
raise PropertyNotPresent(name)
def get_fermi_level(self):
if self.calc is None:
raise PropertyNotPresent(error_template % 'Fermi level')
return self.calc.get_fermi_level()