def get_property(self, name, atoms=None, allow_calculation=True):
dft_result = None
if self.dft is not None:
dft_result = self.dft.get_property(name, atoms, allow_calculation)
dftd3_result = Calculator.get_property(self, name, atoms, allow_calculation)
if dft_result is None and dftd3_result is None:
return None
elif dft_result is None:
return dftd3_result
elif dftd3_result is None:
return dft_result
else:
return dft_result + dftd3_result
def get_property(self, name, atoms=None, allow_calculation=True):
"""Taken from the dftd3-calculator in ASE.
Here we are performing the dispersion correction first,
if it fails the time for the DFT calculation is not wasted."""
self_result = Calculator.get_property(self, name, atoms,
allow_calculation)
calc_result = None
if self.calc is not None:
calc_result = self.calc.get_property(name, atoms,
allow_calculation)
# little hack for get_potential_energy bypassing this routine
# in case of force_consistent=True
if 'free_energy' in self.calc.results:
# in case we request 'free_energy' with get_property,
# it will work the first time, the second call will pile
# up 'free_energy' in the results-array of the dispersion
# correction and return a wrong value...
self.results['free_energy'] = self.results['energy'] \
+ self.calc.results['free_energy']
# so here is a really ugly fix to also account for this case
# -> fix the calculator interface, pls.
if name == 'free_energy':
self_result = self.results['free_energy']
calc_result = None
else:
del self.results['free_energy']
if calc_result is None and self_result is None:
return None
if calc_result is None:
return self_result
if self_result is None:
return calc_result
return calc_result + self_result
