coulomb_kmc.kmc_octal module

class coulomb_kmc.kmc_octal.LocalCellExpansions(mpi_decomp)

Bases: coulomb_kmc.kmc_fmm_common.LocalOctalBase

Object to get, store and update local expansions from an fmm instance.

accept(movedata)

Accept a move using the coulomb_kmc internal accepted move data structure.

Parameters

movedata – Move to accept.

eval_field(points, out)

extract(movedata)

Inject a move using the coulomb_kmc internal accepted move data structure.

Parameters

movedata – Move to accept.

get_old_energy(num_particles, host_data)

Get old energies (for proposing extraction) using the coulomb_kmc internal proposed move data structures. For details see coulomb_kmc.kmc_mpi_decomp.FMMMPIDecomp.setup_propose_with_dats.

initialise(positions, charges, fmm_cells)

Initialise the data structures for the indirect interactions.

Parameters

• positions – Initial positions of charges.

• charges – Initial charge values.

• fmm_cells – FMM cells of the input charges.

inject(movedata)

Inject a move using the coulomb_kmc internal accepted move data structure.

Parameters

movedata – Move to accept.

propose(total_movs, num_particles, host_data, cuda_data)

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.