get_sigma_per_element¶
- atomate2.common.jobs.anharmonicity.get_sigma_per_element(structure, forces_dft, forces_harmonic)[source]¶
Compute an element-resolved sigma^A.
Every element type in the structure will have a sigma^A value calculated for it.
- Parameters:
structure (Structure) – The structure to use for the calculation
forces_dft (np.ndarray) – DFT calculated forces
forces_harmonic (np.ndarray) – Harmonic approximation of the forces
- Returns:
List of tuples in the form (atom symbol, sigma^A) for all the atoms in the structure.
- Return type: