atomistics.calculators.hessian.get_energy_pot

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atomistics.calculators.hessian.get_energy_pot#

atomistics.calculators.hessian.get_energy_pot(force_constants: ndarray, structure_equilibrium: Atoms, structure: Atoms, bulk_modulus: float = 0.0, shear_modulus: float = 0.0) → float[source]#

Calculate the potential energy of the system.

Parameters:

  • force_constants (np.ndarray) – The force constants array.

  • structure_equilibrium (Atoms) – The equilibrium structure.

  • structure (Atoms) – The current structure.

  • bulk_modulus (float, optional) – The bulk modulus. Defaults to 0.0.

  • shear_modulus (float, optional) – The shear modulus. Defaults to 0.0.

Returns:

The potential energy of the system.

Return type:

float

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