Draft
Conversation
loriab
reviewed
Feb 9, 2026
Collaborator
loriab
left a comment
loriab
left a comment
There was a problem hiding this comment.
I just noticed this and saw some tweaks to propose. You might want to add the new class to INSTALL.md, too.
| message(VERBOSE "setting components ${_amlist}") | ||
|
|
||
| foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH) | ||
| foreach(_cls ONEBODY;ERI;RKB_ERI;ERI3;ERI2;G12;G12DKH) |
Collaborator
There was a problem hiding this comment.
there's a slight disadv to the underscore if ppl are splitting the integral codes (e.g., rkb_eri_ffff_d1) on underscore, but I think RKB_ERI is fine.
… unique am shell sets and phase change for this operator
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Implement 2-electron 4-center relativistic integrals with restricted kinetic balance condition (RKB).
Implement 2e 3-center relativistic integrals with RKB.
erf attenuated σpVσp 1-e integrals