wulfric.MCLC_get_S_matrix#

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

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

Changed in version 0.4.0: Renamed from MCLC_standardize_cell

See Base-centred monoclinic (MCLC) 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.

atolfloat, default ABS_TOL

Absolute tolerance for numerical comparison.

Returns:
S(3,3) numpy.ndarray

Transformation matrix \(S\)

Raises:
StandardizationTypeMismatch

If none of the base-centered monoclinic conditions are satisfied.

Notes

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