coulomb_kmc.kmc_local module

This module handles the direct interactions between charges.

class coulomb_kmc.kmc_local.LocalParticleData(mpi_decomp)

Bases: coulomb_kmc.kmc_fmm_common.LocalOctalBase

Class to handle the direct interactions. Both field evaluation for proposals and accepted moves.

Parameters

mpi_decomp – Instance of coulomb_kmc.kmc_mpi_decomp.FMMMPIDecomp.

accept(movedata)

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

Parameters

movedata – Move to accept.

eval_field(points, out)

Appends the direct field at the given points onto out.

extract(movedata)

Extract a charge from the data structures using the old_position.

Parameters

movedata – Standard datastructure for accepted moves.

realdata = movedata[:7].view(dtype=REAL)
old_position = realdata[0:3:]
charge       = realdata[6]
gid          = movedata[7]
old_fmm_cell = movedata[8]
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, ids)

Initialise the data structures for the direct interactions.

Parameters

  • positions – Initial positions of charges.

  • charges – Initial charge values.

  • fmm_cells – FMM cells of the input charges.

  • ids – Unique global ids of charges.

inject(movedata)

Inject a charge from the data structures using the new_position.

Parameters

movedata – Standard datastructure for accepted moves.

realdata = movedata[:7].view(dtype=REAL)
new_position = realdata[3:6:]
charge       = realdata[6]
gid          = movedata[7]
new_fmm_cell = movedata[9]
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.