stdsuite testing remp2, oo, dfcc #375
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
11 tasks
WardLT
approved these changes
Aug 16, 2022
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
This pairs with psi4/psi4#2633. It doesn't affect QCEngine's general purpose, so I'll plan to mint a v0.24.1 with this when the Psi4 use is finalized.
Adds ref values for df ccsd, ccsd(t), a-ccsd(t), for orbital-optimized mp2, mp2.5, mp3, ccd, ccd(t), a-ccd(t), and for remp2 and oremp2. Existing reference values computed with Psi4's dfocc and occ modules have been updated now that it can converge tighter.
Changelog description
Status