def evaluate(self, symbols_and_values_in, symbol_out):
tensor = ElasticTensor.from_voigt(symbols_and_values_in.get('E_ij'))
if symbol_out == 'E':
return tensor.y_mod
return None
def _evaluate(self, symbol_values):
structure = symbol_values['structure']
cij = symbol_values['C_ij']
elastic_tensor = ElasticTensor.from_voigt(cij)
debye_temp = elastic_tensor.debye_temperature(structure)
return {'d': debye_temp}
def get_debye_temp(mpid):
"""
Calculates the debye temperature from eleastic tensors on the Materials Project
Credits: Joseph Montoya
"""
pd.np.seterr(over="ignore") # ignore overflow in double scalars
data = mpr.get_data(mpid)[0]
struct = Structure.from_str(data['cif'], fmt='cif')
c_ij = ElasticTensor.from_voigt(data['elasticity']['elastic_tensor'])
td = c_ij.debye_temperature(struct)
return td
def evaluate(self,
symbols_and_values_in,
symbol_out):
if symbol_out == 'Cij':
tensor = ComplianceTensor.from_voigt(symbols_and_values_in.get('Sij'))
return tensor.elastic_tensor.voigt
elif symbol_out == 'Sij':
tensor = ElasticTensor.from_voigt(symbols_and_values_in.get('Cij'))
return tensor.compliance_tensor.voigt
return None