matscipy.calculators.mcfm.neighbour_list_mcfm.neighbour_list_base

Classes

NeighbourListBase()

Interface for the neighbour list.

class matscipy.calculators.mcfm.neighbour_list_mcfm.neighbour_list_base.NeighbourListBase

Bases: object

Interface for the neighbour list. mcfm module can use any neighbour list object as long as it provides the implementation of the two routines below.

Methods

get_neighbours(a)	Return neighbors of atom number a.
update(atoms)	Make sure the list is up to date.

update(atoms)

Make sure the list is up to date. If clled for the first time, build the list

Parameters:

atoms (ase.Atoms) – atoms to initialize the list from

Returns:

True of the update was sucesfull

Return type:

bool

get_neighbours(a)

Return neighbors of atom number a.

A list of indices to neighboring atoms is returned.

Parameters:

a (int) – atomic index

Returns:

array of neighbouring indices

Return type:

np.array