Adapter layer for QHA

class cij.core.qha_adapter.QHACalculator(settings)

Bases: Calculator

desired_pressure_status()

Return type: None

read_input(qha_input)

Return type: None

class cij.core.qha_adapter.QHACalculatorAdapter(settings, qha_input)

Bases: object

property ntv

property pressure_base

property t_array

property t_sample_array

v2p()

property v_array

property volume_base

class cij.core.qha_adapter.QHAPressureBaseInterface(calculator)

Bases: object

property bulk_modulus

property bulk_modulus_isothermal

property enthalpies

property entropies

property gibbs_free_energies

property heat_capacity

property helmholtz_free_energies

property p_array

property t_array

property t_sample_array

property thermal_expansivities

property volumes

class cij.core.qha_adapter.QHAVolumeBaseInterface(calculator)

Bases: object

property bulk_modulus

property bulk_modulus_isothermal

property enthalpies

property entropies

property gibbs_free_energies

property heat_capacity

property helmholtz_free_energies

property pressures

property t_array

property t_sample_array

property thermal_expansivities

property v_array