get_sigma_a_per_mode¶
- atomate2.common.jobs.anharmonicity.get_sigma_a_per_mode(force_constants, structure, dft_forces, harmonic_forces)[source]¶
Calculate sigma^A for each mode.
- Parameters:
force_constants (ForceConstants) – Force constants calculated by Phonopy
structure (Structure) – Structure as a Pymatgen Structure object
dft_forces (np.ndarray) – Array of DFT forces
harmonic_forces (np.ndarray) – Array of harmonically approximated forces
- Returns:
List of tuples in the form (mode frequency in THz, Sigma^A) for all the modes in the structure
- Return type: