wulfric.TRI_get_S_matrix#

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

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

Changed in version 0.4.0: Renamed from TRI_standardize_cell

See Triclinic (TRI) 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 triclinic conditions are satisfied.

Notes

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