wulfric.ORCF_get_S_matrix

wulfric.ORCF_get_S_matrix(cell, rtol=0.0001, atol=1e-08)

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

Changed in version 0.4.0: Renamed from ORCF_standardize_cell

See Face-centred orthorhombic (ORCF) 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 face-centered orthorhombic conditions are satisfied.

Notes

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