Reuse stored projectors in AtomicNonlocal forces #1101
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
|
Yes, sure, makes sense to re-use what we already computed. @Technici4n Any problems with merging this before #1088 ? |
|
Yes sure sounds good! |
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Outdated suggestions cannot be applied.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.
During the calculation of the AtomicNonlocal forces, the projectors are recomputed for each element and k-point. There is no good reason to do that since they are already stored in the TermAtomicNonlocal.
This mostly impacts GPU performance, as relatively slow CPU loops over G + k vectors are avoided. This PR might collide with #1088.