quemb.molbe.opt.BEOPT.objfunc

BEOPT.objfunc(xk)

Computes error vectors, RMS error, and BE energies.

If nproc (set in initialization) > 1, a multithreaded function is called to perform high-level computations.

Parameters:

xk (list[float]) – Current potentials in the BE optimization.

Returns:

Error vectors.

Return type:

list