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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
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Functions to transform hessian cartesians <-> internals #13

Closed psi-rking closed 7 years ago

psi-rking commented 7 years ago

These don't obey Sayvetz conditions, but that probably doesn't matter. We can transform cartesian Hessians into internals which is what is most critical.

  1. Need to add keyword to control when to compute Hessian.

  2. Need to add code to give right answer when forces are non-zero.

psi-rking commented 7 years ago
  1. full_hess_every keyword now working.
psi-rking commented 7 years ago

Successfully transformed (for water) from cartesians -> internals -> cartesians -> internals and got same result at non-stationary points. Included force terms. In the future, we could satisfy COM/rotational constraints in the cartesian Hessian but it is not clear this is important for us.