pele.transition_states.orthogopt

pele.transition_states.orthogopt(v, coords, norm=False, translation_only=False)

make a vector orthogonal to eigenvectors of the Hessian corresponding to overall translations and rotations.

Parameters :

v : numpy array

the vector to make orthogonal

coords : numpy array

the zero eivengectors are calculated for this structure

norm : bool, optional

normalize v before returning?

translation_only : bool

if True, orthogonalize to translations but not rotations

Returns :

v :

the orthogonalized vector