Repository navigation
Implement GPU LNO-CCSD in GPU4PySCF - #15
Closed
TengZTodayIsGonnaBeBetter wants to merge 20 commits into
Closed
TengZTodayIsGonnaBeBetter wants to merge 20 commits into
TengZTodayIsGonnaBeBetter wants to merge 20 commits into
Conversation
Add lno-cc method in gpu4pyscf
Add lno-cc method in gpu4pyscf
Add lno-cc method in gpu4pyscf
Add lno-cc method in gpu4pyscf
Implement lazy imports for LNO module to avoid runpy warnings.
Implement LNO-CCSD in GPU4PySCF with four main computational stages performed on the GPU: 1. Global DF AO-to-MO integral transformation 2. Local MP2 one-particle density matrix construction 3. Fragment AO-to-LAS integral transformation 4. Fragment CCSD amplitude iterations Include a bridge to the PySCF-forge LNO framework, DIIS support, and CPU/GPU execution options.
Fix Ruff E702 errors in LNO modules
Implement GPU LNO-CCSD in GPU4PySCF
Revert "Implement GPU LNO-CCSD in GPU4PySCF"
Implement lazy imports for LNO module.
Implement GPU LNO-CCSD in GPU4PySCF
Add C50H102 GPU LNO-CCSD example
Collaborator
|
Wrong target, please PR to pyscf/gpu4pyscf fork |
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Summary
This pull request introduces a GPU implementation of local natural orbital coupled-cluster singles and doubles (LNO-CCSD) in GPU4PySCF.
The implementation includes four main computational stages performed on the GPU:
Implementation
Examples
Include an example for C50H102 using the cc-pVDZ basis set, with configurable calculation settings and LNO thresholds.