get_sigmas¶
- atomate2.common.jobs.anharmonicity.get_sigmas(dft_forces, harmonic_forces, force_constants, structure, one_shot, element_resolved=False, mode_resolved=False, site_resolved=False)[source]¶
Get the desired sigma^A measures.
- Parameters:
dft_forces (np.ndarray) – Array of DFT forces
harmonic_forces (np.ndarray) – Array of forces from harmonic model
force_constants (ForceConstants) – ForceConstants object containing a list of force constants
structure (Structure) – The structure to calculate sigma^A on
one_shot (bool) – If true, find the one-shot approximation. If false, find the full sigma^A number.
element_resolved (bool) – If true, resolve sigma^A to the different elements. Default is false.
mode_resolved (bool) – If true, resolve sigma^A to the different modes. Default is false.
site_resolved (bool) – If true, resolve sigma^A to the different sites. Default is false.
- Returns:
Dictionary in the form {sigma^A type: float/list with sigma^A values} that contains all the sigma^A values
- Return type: