calc_sigma_a¶

atomate2.common.jobs.anharmonicity.calc_sigma_a(anharmonic_forces, dft_forces)[source]¶

Calculate sigma^A.

Parameters:

anharmonic_forces (np.ndarray) – Array of anharmonic forces (dft - harmonic)
dft_forces (np.ndarray) – Array of DFT forces

Returns:

sigma^A number

Return type: