Add ao_f12g12() and ao_double_commutator() for a quadruplet of bases #2987
+26
−2
Conversation
This file contains hidden or 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
loriab
approved these changes
Jun 17, 2023
loriab
added
the
libmints
jturney
approved these changes
Jun 22, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
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Outdated suggestions cannot be applied.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
A small addition needed for an F12 code to work Python-side. Adds the ability to call
with an arbitrary combination of 4 bases (some combinations require
SCREENING == 'NONE'- see #2973). The other kinds of F12 integrals, e.g.ao_f12(), already have this functionality and just the two above types were missing.Dev notes & details
This minor PR should be completely orthogonal to the recent PRs from @EricaCMitchell. All of these PRs will be needed for the upcoming F12 codes.
Checklist
ctest -L quickpasses with no errorsStatus