propose

It is recommended that the propose_with_dats interface is used. There is a simpler (and less efficient) method to propose moves called propose.

Using propose proposed moves can be passed to a KMCFMM instance as a tuple of proposed moves. If a KMCFMM instance is created as in propose_with_dats, then a set of proposed moves can be passed as

energies = kmc_fmm.propose(
    (
        id_0, np.array(((r_00x, r_00y, r_00z),
                        (r_01x, r_01y, r_01z)))
    ),
    (
        id_1, np.array(((r_10x, r_10y, r_10z),
                        (r_11x, r_11y, r_11z)))
    )
)

The particle ids, e.g. id_0, are local to the calling MPI rank. The call will return a tuple of NumPy arrays that correspond to the proposed moves that were passed. These arrays contain the system energy that would result from the proposed move being accepted.