SiteIndexConverter

class libcasm.xtal.SiteIndexConverter(

self: SiteIndexConverter,

transformation_matrix_to_super: numpy.ndarray[numpy.int64[3, 3]],

n_sublattice: int,

)

Bases: pybind11_object

Convert between integral site indices \((b,i,j,k)\) and linear site index \(l\).

Constructor

Parameters:

• transformation_matrix_to_super (array_like, shape=(3,3), dtype=int) – The transformation matrix, T, relating the superstructure lattice vectors, S, to the unit structure lattice vectors, L, according to S = L @ T, where S and L are shape=(3,3) matrices with lattice vectors as columns.

• n_sublattice (int) – The number of sublattices in the Prim.

Methods

always_bring_within	Automatically bring IntegralSiteCoordinate values within the supercell when querying for the index (on by default).
bring_within	Bring the given IntegralSiteCoordinate into the superlattice using superlattice translations.
integral_site_coordinate	Given the linear index of a site, retrieve the corresponding IntegralSiteCoordinate.
linear_site_index	Given the IntegralSiteCoordinate of a site, retrieve its corresponding linear index.
never_bring_within	Prevent the index converter from bringing IntegralSiteCoordinate within the supercell when querying for the index.
total_sites	Returns the total number of sites within the superlattice.