wulfric.ORC_get_S_matrix#

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

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

Changed in version 0.4.0: Renamed from ORC_standardize_cell

See Orthorhombic (ORC) 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 orthorhombic conditions are satisfied.

Notes

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