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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
165 stars 51 forks source link

RFO should update the Hessian #253

Closed shoubhikraj closed 1 year ago

shoubhikraj commented 1 year ago

In the RFO step, the inverse hessian is updated, but the augmented Hessian is built up from hessian, so the hessian should be updated instead

https://github.com/duartegroup/autodE/blob/161818ce505b443c10ce8ecfde78c863007aedd6/autode/opt/optimisers/rfo.py#L33-L48