The elastic moduli as a whole
- class cij.core.full_modulus.FullThermalElasticModulus(calculator)
Bases:
objectCalculates the static and thermal part of the elastic constants.
- calculate_phonon_contribution()
- Return type
None
- fit_modulus(moduli, order=2)
Interpolate static elastic constants \(c^\text{st}_{ij}(V)\) as a function of volume with polynomial least square fitting
- Parameters
moduli (
ndarray) – The static elastic moduli \(c^\text{st}_{ij}(V)\) to be fittedorder (
int) – The order for least square fitting
- Return type
ndarray- Returns
The interpolated modulus \(c^\text{st}_{ij}(V)\)
- get_axial_strains()
- Return type
ndarray
- get_static_modulus(key)
Get interpolated static elastic modulus \(c^\text{st}_{ij}(V)\) as a function of volume.
- Parameters
key (
ModulusRepresentation) – the subscript symbol for static modulus
- property modulus_adiabatic
- property modulus_isothermal
- property modulus_keys: List[ModulusRepresentation]
- property v_array: ndarray
The array of interpolated volume points \(V\).
- property volumes: ndarray
The array of original volume points \(V\) from input.