pyspinw.cell_offsets

Cell offsets (i.e. reference to a particular unit cell in a crystal)

Functions

cell_offset_generator(a, b, c)

Iterator for cells in supercell

Classes

CellOffset(i, j, k)

Representation of the relative position of individual unit cells within the lattice

class pyspinw.cell_offsets.CellOffset(i: int, j: int, k: int)

Bases: SPWSerialisable

Representation of the relative position of individual unit cells within the lattice

property as_tuple

As a tuple of ints

static coerce(cell_offset_or_data)

Convert a cell offset specification to a CellOffset object

Input could be a tuple, None or CellOffset

property i

First cell offset component

property j

Second cell offset component

property k

Third cell offset component

position_in_supercell(supercell_size: tuple[int, int, int])

Get the position within a supercell, rather than an infinite crystal (do mods)

serialisation_name = 'cell_offset'

property vector

Vector of index (int array)

pyspinw.cell_offsets.cell_offset_generator(a, b, c)

Iterator for cells in supercell