{{ message }}
Enable seminumerical exact exchange calculation with CUDA#183
Open
vmitq wants to merge 2 commits into
Open
Conversation
Co-authored-by: Lukas Gergs <lg@terraquantum.swiss>
There was a problem hiding this comment.
Pull request overview
This PR adds support for computing the seminumerical exact-exchange (EXX) contribution to the nuclear gradient on CUDA device backends, and exposes it through the public XCIntegrator / replicated-integrator APIs.
Changes:
- Add
eval_exx_gradAPI plumbing acrossXCIntegratorand replicated integrator layers. - Add device storage + local-work driver support for EXX-gradient intermediates and reduction.
- Extend the standalone driver to load/write/print/compare
EXX_GRADfrom HDF5 references.
Reviewed changes
Copilot reviewed 33 out of 33 changed files in this pull request and generated 10 comments.
Show a summary per file
💡 Add Copilot custom instructions for smarter, more guided reviews. Learn how to get started.
- Fix allreduce length from nbf to 3*nbf - Guard EXX_GRAD access in standalone_driver for UKS/GKS where the vector is empty - Add missing settings to util::unused - Fix typos
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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 implements a new feature: the calculation of the seminumerical exact exchange contribution to the gradient. Currently, the EXX gradient is supported only for CUDA+cuBLAS.