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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
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ideas for cyclically struggling optimizations #53

Open psi-rking opened 4 years ago

psi-rking commented 4 years ago

A couple ideas to try when get a test case that goes down,down,down,big up, down, down, down, big up, etc.. We already have dynamic step sizing that can be tweaked.

  1. Stochastically reordering the hessian updates.
  2. Adding a keyword triggering backsteps if the energies is higher than the one x steps ago. We know that with x=1, taking backward steps actually reduces overall, average performance. But perhaps with x=2 default, we could improve it.