wulfric.CUB_get_S_matrix#

wulfric.CUB_get_S_matrix(cell, rtol=0.0001, atol=1e-08)[source]#

For arbitrary cubic cell returns matrix S that transforms it to the standardized form.

Changed in version 0.4.0: Renamed from CUB_standardize_cell

See Cubic (CUB) and Standardization of the cell for the details.

Parameters:
cell(3,3) array-like

Primitive unit cell.

rtolfloat, default REL_TOL

Relative tolerance for numerical comparison. Ignored here, but preserved for the unification of input.

atolfloat, default ABS_TOL

Absolute tolerance for numerical comparison. Ignored here, but preserved for the unification of input.

Returns:
S(3,3) numpy.ndarray

Transformation matrix \(S\).

Notes

It is assumed that the cell has the symmetries of the cubic lattice. If the cell is not cubic, the function will not work correctly.