Merged
Conversation
Member
|
What do you think about https://github.com/cp2k/cp2k/blob/master/src/qs_tensors.F#L1820 along with https://github.com/cp2k/cp2k/blob/master/src/qs_tensors.F#L1904? ( Sorry for bothering you with this; just wanted a to hear your opinion since your PR touches |
Contributor
Author
|
You mean variable |
8c808d0 to
eae1ba7
Compare
Member
|
LGTM |
Member
|
Is this PR ready to be merged? |
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
This PR brings various improvements to the RI-HFXk method. These aim at increasing performance, reducing memory usage, and improving user experience.
Main changes are:
MIX_CL_TRUNCpotential for RI-HFX methods (includingOther minor optimizations were also implemented.
The
MIX_CL_TRUNCpotential was thoroughly tested against the 4-center HFX implementation, for energy, forces, and stress. Relevant regtests were added.