Adds a UQ model for primitive screening#155
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ryanmrichard merged 15 commits intomasterfrom Feb 24, 2026
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jwaldrop107
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Feb 24, 2026
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Majority of this looks good to me. I just have one removal request and a discussion point.
jwaldrop107
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Feb 24, 2026
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🚀 [bumpr] Bumped! |
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Is this pull request associated with an issue(s)?
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Description
This PR centers on predicting the error arising from libint screening primitive quartets. To that end it introduces an error model that determines if libint will screen a quartet, and if libint will, it estimates the error from screening that quartet by the screening threshold.
Other highlights:
TODOs
Get it to pass CI (I'm guessing it won't on the first try)