Fix: correct nvc++ compiler compatibility issues#6854
Merged
mohanchen merged 8 commits intodeepmodeling:developfrom Jan 13, 2026
Merged
Fix: correct nvc++ compiler compatibility issues#6854mohanchen merged 8 commits intodeepmodeling:developfrom
mohanchen merged 8 commits intodeepmodeling:developfrom
Conversation
Add -O1 compile flag for dftu_yukawa.cpp when using NVHPC/PGI compiler to avoid 'gen_llvm_expr(): unknown opcode' internal compiler error.
Replace std::vector with static const array to avoid runtime initialization overhead and reduce memory allocations.
Refactor the loop over 'n' (which was restricted to n=0) and the switch statement in 'cal_slater_UJ' to use direct array access with index 0 and if-else blocks. This simplification resolves the NVC++ internal compiler error without needing the -O1 optimization workaround, so the workaround in CMakeLists.txt has been removed.
dzzz2001
changed the title
mohanchen
added
Compile & CICD & Docs & Dependencies
mohanchen
approved these changes
Jan 13, 2026
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Summary
This PR fixes several nvc++ (NVIDIA HPC SDK) compiler compatibility issues in the codebase.
Changes
dftu_yukawa.cppto resolve NVC++ internal compiler error (by simplifying the restricted loop and switch statement to direct array access)