decomp_to_total#

mbgdml.mbe.decomp_to_total(E_nbody, F_nbody, entity_ids, entity_combs, use_ray=False, n_workers=1, ray_address='auto')[source]#

Sum decomposed \(n\)-body energies and forces for total \(n\)-body contribution.

This is a wrapper around mbgdml.mbe.mbe_contrib().

Parameters:

  • E_nbody (numpy.ndarray, ndim: 1) – All \(n\)-body energies. numpy.nan values are allowed for structures that were beyond the descriptor cutoff.

  • F_nbody (numpy.ndarray, ndim: 3) – All \(n\)-body energies. numpy.nan values are allowed for structures that were beyond the descriptor cutoff.

  • entity_ids (numpy.ndarray, ndim: 1) – Integers specifying which atoms belong to which entities for the supersystem (not the \(n\)-body structure).

  • entity_combs (numpy.ndarray, ndim: 2) – Structure indices and Entity IDs of all structures in increasing order of \(n\). Column 0 is the structure index and the remaining columns are entity IDs.

  • use_ray (bool, default: False) – Use ray to parallelize computations.

  • n_workers (int, default: 1) – Total number of workers available for ray. This is ignored if use_ray is False.

  • ray_address (str, default: "auto") – Ray cluster address to connect to.

Returns:

:obj:`numpy.ndarray`, ndim – Total \(n\)-body energies.

Return type:

1