zadorlab / sella

A Python software package for saddle point optimization and minimization of atomic systems.
https://www.ecc-project.org/
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Make IRC forward/reverse direction choice deterministic #15

Closed mjohnson541 closed 1 year ago

mjohnson541 commented 1 year ago

Define v0ts to be the direction where the first nonzero element is positive. This should prevent non-deterministic direction choice of this eigenvector which makes it difficult to run independent forward and reverse IRCs (as in some cases the reverse and forward IRCs pick different v0ts's causing them to be the same IRC branch).

ehermes commented 1 year ago

Looks good.