soprano.properties.symmetry.utils

Utility functions for symmetry calculations

soprano.properties.symmetry.utils._find_wyckoff_points(a, symprec=1e-05)

Find and return all Wyckoff points for a given atomic system, as well as the operations that each Wyckoff point is stable under, and whether the Hessian has local radial symmetry or is definite in them.

soprano.properties.symmetry.utils._loci_intersect(l1, l2)

Find the locus of points at the intersection of l1 and l2

soprano.properties.symmetry.utils._wyckoff_isohess(ops)

For each set of operations in wp_ops, representing a Wyckoff point that is symmetric under them, find whether the symmetry is such that any symmetric 3x3 tensor valued function ought to be isotropic in that point