pele.transition_states._orthogopt#
- pele.transition_states._orthogopt.orthogopt()[source]
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def orthogopt(v, coords, norm=False, translation_only=False):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
- pele.transition_states._orthogopt.orthogopt_translation_only()[source]
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def orthogopt_translation_only(v, coords, norm=False, translation_only=True):a convience wrapper for orthogopt with the translation_only flag set to True