feat: more control of averaging potentials #1970
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Danbr4d
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Type: Enhancement
trisyoungs
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Sep 11, 2024
trisyoungs
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Oct 21, 2024
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For me, I think this PR is valuable as a proof of concept study that the averaging of potentials makes a positive difference, but we shouldn't merge it in in it's current form, simply because if we did we would immediately have to fix it up in a patch release anyway.
I think the best route forward is to introduce a PotentialSet class (distinct from a PartialSet and a PotentialMap, and living somewhere in the middle - we might consider renaming the latter to make the separation clear, since the new PotentialSet class would be based around a std::map) into which we can implement the necessary de/serialisation and += / /= operators necessary for the Averaging functions to work.
Co-authored-by: Adam Washington <adam.washington@stfc.ac.uk>
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Co-authored-by: Adam Washington <adam.washington@stfc.ac.uk>
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…lve into epsr-averaging
trisyoungs
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Dec 19, 2024
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Added in capability to average over a specified number of iterations instead of each time. The hope is that this will fix an issue of spikes in r-factor when running the averaging of potentials currently.