wulfric.BCT_get_S_matrix#

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

For arbitrary body-centered tetragonal cell returns matrix S that transforms it to the standardized form.

Changed in version 0.4.0: Renamed from BCT_standardize_cell

See Body-centred tetragonal (BCT) and Standardization of the cell for the details.

Parameters:
cell(3,3) numpy.ndarray

Primitive unit cell.

rtolfloat, default REL_TOL

Relative tolerance for numerical comparison.

atolfloat, default ABS_TOL

Absolute tolerance for numerical comparison.

Returns:
S(3,3) numpy.ndarray

Transformation matrix \(S\)

Raises:
StandardizationTypeMismatch

If none of the body-centered tetragonal conditions are satisfied.

Notes

It is assumed that the cell has the symmetries of the body-centered tetragonal lattice. If the cell is not body-centered tetragonal, the function will not work correctly.