coulomb_mc.mc_common module

Methods common to both the local and multipole versions

class coulomb_mc.mc_common.BCType(value)

Bases: enum.Enum

Enum to indicate boundary condition type.

FREE_SPACE = 'free_space'

Free-space, e.g. vacuum, boundary conditions.

NEAREST = '27'

Primary image and the surrounding 26 nearest neighbours.

PBC = 'pbc'

Fully periodic boundary conditions

class coulomb_mc.mc_common.MCCommon

Bases: object

get_lib_sl_combined_args(charge, ptr_old_position, ptr_new_position, energy, time_taken)

propose(move, use_one_call=True)

Get the energy difference of a proposed move.

Parameters

• move – Tuple (id, new_position) that represents the proposed move.

• use_one_call – Bool (default True) that chooses between multiple library calls or the agregated call.