The cij calculator cij.core.modulus_worker module
- class cij.core.modulus_worker.ElasticModulusWorker(calculator)
Bases:
object- find_or_create_elastic_modulus_phonon_contribution(cls, e)
- 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_modulus_adiabatic(key)
- get_modulus_isothermal(key)
- get_phonon_modulus_adiabatic(key)
- get_phonon_modulus_isothermal(key)
- get_shear_phonon_modulus(key, flag)
- 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 v_array: ndarray
The array of interpolated volume points \(V\).
- property volumes: ndarray
The array of original volume points \(V\) from input.
- class cij.core.modulus_worker.ShearPhononCalculator(key, e)
Bases:
object- property fictitious_strain
The fictitious strain
- property fictitious_strain_energy: ndarray
The strain energy for the fictitious strain under the original coordinate system except for the unknown
- property fictitious_strain_energy_rotated: ndarray
The strain energy for the fictitious strain under the rotated coordinate system
- property fictitious_strain_rotated
The fictitious strain in the rotated coordinate system
- get_elastic_modulus(key)
- Return type
ndarray
- get_elastic_modulus_rotated(key)
- Return type
ndarray
- get_target_elastic_modulus()
The elastic modulus need to be calculated from the difference in fictitious strain energy of the rotated coordinate system and the known terms in the original coordinate.
- Return type
ndarray
- property transformation_matrix
The transformation matrix
- cij.core.modulus_worker.calculate_fictitious_strain_energy(fictitious_strain, resolve_elastic_modulus, target=None)
Calculate the strain energy for under given coordinate system, ignore the unknown.
- Parameters
fictitious_strain (
ndarray) – the fictitious strain where strain energy is calculatedresolve_elastic_modulus (
callable) – the function used to get elastic modulustarget (
Optional[ModulusRepresentation]) – the key for the elastic modulus
- Return type
ndarray