get_sigma_per_site¶
- atomate2.common.jobs.anharmonicity.get_sigma_per_site(structure, forces_dft, forces_harmonic)[source]¶
Compute a site-resolved sigma^A.
This will calculate a sigma^A value for every site in the structure.
- 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 ({wyckoff symbol: sites}, sigma^A) for all the sites in the structure
- Return type: