_predict_gdml_wkr

mbgdml.predictors.gdml_predict._predict_gdml_wkr(r_desc, r_d_desc, n_atoms, sig, n_perms, R_desc_perms, R_d_desc_alpha_perms, alphas_E_lin, wkr_start_stop=None, chunk_size=None)

Compute (part) of a GDML prediction.

Every prediction is a linear combination involving the training points used for this model. This function evaluates that combination for the range specified by wkr_start_stop. This workload can optionally be processed in chunks, which can be faster as it requires less memory to be allocated.

Note

It is sufficient to provide either the parameter r or r_desc_d_desc. The other one can be set to None.

Returns:

Partial prediction of all force components and energy (appended to array as last element).

Return type:

numpy.ndarray