opan.utils.symm

Utilities submodule for molecular symmetry operations and detection.

Warning

Module is NON-FUNCTIONAL

[Assumes molecule has already been translated to center-of-mass.]

[Molecular geometry is a vector, in order of x1, y1, z1, x2, y2, z2, …]

[Will need to harmonize the matrix typing; currently things are just

passed around as np.array for the most part.]

Todo

Complete symm module docstring, including the member functions