def get_mull_charges(self):
"""
return atomic charges as obtained by Mulliken analysis
by Martin Stoehr ([email protected]) Oct 2015
"""
atoms = self.atoms
if ('output' in self.parameters
and 'mulliken' not in self.parameters['output']):
raise NotImplementedError('Tell AIMS to do Mulliken analysis!')
return FileIOCalculator.get_property(self, 'mull_charges', atoms)
def get_hirsh_charges(self):
"""
return atomic charges as obtained by Hirshfeld analysis
by Martin Stoehr ([email protected]) Oct 2015
"""
atoms = self.atoms
if ('output' in self.parameters
and 'hirshfeld' not in self.parameters['output']):
raise NotImplementedError
return FileIOCalculator.get_property(self, 'hirsh_charges', atoms)
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 = FileIOCalculator.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):
dft_result = None
if self.dft is not None:
dft_result = self.dft.get_property(name, atoms, allow_calculation)
dftd3_result = FileIOCalculator.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_hirsh_volrat(self, approach_tmp=None):
atoms = self.atoms
if ((not approach_tmp is None) and \
(approach_tmp in valid_hvr_approaches)):
hvr_model = approach_tmp
else:
hvr_model = self.hvr_approach
if (hvr_model == 'const'):
return np.array([
1.,
] * len(atoms))
elif (hvr_model == 'CPA'):
write_restart_args = ['restart_aims', 'restart_write_only']
correct_settings, restart_set_correct = False, False
for keystr in write_restart_args:
if keystr in self.parameters.keys():
if (self.parameters[keystr] == 'wvfn.dat'):
restart_set_correct = True
break
if ('output' in self.parameters.keys()):
basis_present = ('h_s_matrices' in self.parameters['output'])
correct_settings = basis_present
if np.any(self.atoms.pbc):
k_list_present = ('k_point_list'
in self.parameters['output'])
correct_settings = correct_settings and k_list_present
if (correct_settings and restart_set_correct):
return self.get_hvr_CPA()
else:
my_err_str = "Set either 'restart_aims' or 'restart_write_only' to 'wvfn.dat' "
my_err_str += "in order to perform external charge population analysis!"
raise ValueError(my_err_str)
elif (hvr_model == 'HA'):
if ('output' in self.parameters
and 'hirshfeld' not in self.parameters['output']):
my_err_str = "Set output 'hirshfeld' in order to use results from "
my_err_str += "Hirshfeld analysis!"
raise ValueError(my_err_str)
return FileIOCalculator.get_property(self, 'hirsh_volrat', atoms)
def get_friction_tensor(self, atoms):
if ('calculate_friction' not in self.parameters):
raise NotImplementedError
return FileIOCalculator.get_property(self, 'friction', atoms)
def get_hirsh_charge(self, atoms):
if ('output' in self.parameters
and 'hirshfeld' not in self.parameters['output']):
raise NotImplementedError
return FileIOCalculator.get_property(self, 'hirsh_charge', atoms)
