pele.transition_states.orthogopt#
- pele.transition_states.orthogopt(v, coords, norm=False, translation_only=False)[source]#
make a vector orthogonal to eigenvectors of the Hessian corresponding to overall translations and rotations.
- Parameters:
- vnumpy array
the vector to make orthogonal
- coordsnumpy array
the zero eivengectors are calculated for this structure
- normbool, optional
normalize v before returning?
- translation_onlybool
if True, orthogonalize to translations but not rotations
- Returns:
- v
the orthogonalized vector