The elastic moduli as a whole

class cij.core.full_modulus.FullThermalElasticModulus(calculator)

Bases: object

Calculates the static and thermal part of the elastic constants.

calculate_phonon_contribution()

Return type

None

fit_modulus(moduli, order=2)

Interpolate static elastic constants $c_{ij}^{\text{st}}(V)$ as a function of volume with polynomial least square fitting

Parameters

• moduli (ndarray) – The static elastic moduli $c_{ij}^{\text{st}}(V)$ to be fitted

• order (int) – The order for least square fitting

Return type

ndarray

Returns

The interpolated modulus $c_{ij}^{\text{st}}(V)$

get_axial_strains()

Return type

ndarray

get_static_modulus(key)

Get interpolated static elastic modulus $c_{ij}^{\text{st}}(V)$ 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.