Implement PAO slices in DLPNO-MP2 Integrals #2851
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@zachglick Can we get a review? This should be a quick one. |
zachglick
reviewed
Feb 17, 2023
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@zachglick Thank you for the review, this PR is now ready for merging |
zachglick
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Feb 17, 2023
loriab
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@loriab @JonathonMisiewicz Request merge of this PR after checks have passed, getting ready to open the first DLPNO-CCSD PR |
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I'll review later today. For now, I'll just say that I'm vehemently opposed to opening the first DLPNO-CCSD PR in Psi. I would much prefer a publicly available Psi4Numpy implementation first. |
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I just addressed the latest comments from @JonathonMisiewicz (Added some clarifying comments into the code). Requesting further review (if needed), and PR is ready for merge. |
loriab
approved these changes
May 22, 2023
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Description
Addresses (TODO: PAO slices) from original DLPNO-MP2 PR (#2093), reducing the scaling and storage costs of
Qiaintegrals in DLPNO-MP2 from quadratic to linear. Request review from @zachglick before merge.Dev notes & details
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