coulomb_kmc.kmc_fmm_self_interaction module

class coulomb_kmc.kmc_fmm_self_interaction.FMMSelfInteraction(fmm, domain, boundary_condition, local_exp_eval, mirror_direction=None)

Bases: object

Handles the self interaction between the new position and old position of a proposed move.

Parameters

• fmm – PyFMM instance to use.

• domain – domain to use.

• boundary_condition – Boundary condition of the KMC instance.

• local_exp_eval – LocalExpEval instance to use for expansion manipulation.

• mirror_direction – Mirror direction tuple for Dirichlet boundary conditions (default None).

accept(movedata)

initialise()

propose(total_movs, num_particles, host_data, cuda_data, arr, use_python=False)

Propose a move using the coulomb_kmc internal proposed move data structures. For details see coulomb_kmc.kmc_mpi_decomp.FMMMPIDecomp.setup_propose_with_dats.