Update DFdriver#605
Open
EricaCMitchell wants to merge 9 commits intom-a-d-n-e-s-s:masterfrom
Open
Conversation
evaleev
requested changes
Apr 23, 2025
Contributor
evaleev
left a comment
evaleev
left a comment
There was a problem hiding this comment.
please make the speed of light the input parameter
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Description
Updates the Dirac-Fock code to correctly read in orbitals from moldft to compute a closed-shell system. PR is purposely more minimal to keep implementation independent of MPQC.
Note, I did have working version of DFdriver using small memory exchange algorithm, but it was 10x slower than current algo due to need for better calls to vmra.h and mra.h. Seems better to leave exchange as is to have independent implementation from MPQC, which does use smallmem exchange algorithm for bispinors.
Details
nucleus == 2