CederGroupHub / smol

Statistical Mechanics on Lattices
https://cedergrouphub.github.io/smol/
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Update evaluation of sampling efficiency in SampleContainer #443

Closed kamronald closed 10 months ago

kamronald commented 11 months ago

Normalize the sampling efficiency by number of samples saved, instead of the total number of MC iterations.

Summary

Major changes:

Changed the definition of sampling efficiency to be "# acceptances" / "# samples considered". For MC runs with sample thinning > 1, this becomes only an estimate for the true sampling efficiency, as we do not know the sampling efficiency of the discarded samples. However this estimate should be more accurate than the previous definition of sampling efficiency: "# acceptances" / "# total number of MC iterations"

Todos

If this is work in progress, what else needs to be done?

Checklist

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install