atomistics.calculators.hessian.get_pressure_times_volume

atomistics.calculators.hessian.get_pressure_times_volume#

atomistics.calculators.hessian.get_pressure_times_volume(stiffness_tensor: ndarray, structure_equilibrium: Atoms, structure: Atoms) → float[source]#

Calculate the pressure times volume.

Parameters:

  • stiffness_tensor (np.ndarray) – The stiffness tensor.

  • structure_equilibrium (Atoms) – The equilibrium structure.

  • structure (Atoms) – The current structure.

Returns:

The pressure times volume.

Return type:

float