coulomb_kmc.common module

class coulomb_kmc.common.BCType(value)

Bases: enum.Enum

Enum to indicate boundary condition type.

FF_ONLY = 'ff-only'

Only the far-field contribution. I.E. ‘pbc’ without ‘27’

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_kmc.common.ProfInc

Bases: object

Base class to inherit that gives profiling methods.

coulomb_kmc.common.add_flop_dict(d1, d2)

Combines two FLOP counting dicts.

coulomb_kmc.common.new_flop_dict()

Returns a new FLOP counting dict with zero counts.

coulomb_kmc.common.spherical(xyz)

Converts the cartesian coordinates in xyz to spherical coordinates (radius, polar angle, longitude angle)

Parameters

xyz – Input xyz coordinates as Numpy array or tuple/list.