Skip to content

Fixed DFT-1/2 memory bug and added integration testing for DFT-1/2. #6573

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Merged
merged 2 commits into from
Oct 10, 2025
Merged

Fixed DFT-1/2 memory bug and added integration testing for DFT-1/2. #6573

merged 2 commits into from
Oct 10, 2025

Conversation

@Wuming-HUST
Copy link

@Wuming-HUST Wuming-HUST commented Oct 9, 2025

Reminder

  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

What's changed?

  • The memory out-of-bounds issue during DFT-1/2 calculations occurs because the self-energy potential for DFT-1/2 is not generated before initializing the effective potential potential_new. This problem can be fixed by reversing the order of operations and generating the DFT-1/2 self-energy potential earlier.

@Wuming-HUST
(Fix) Fixed the uninitialized error during DFT-1/2 calculations.
8f7097d 
* During DFT-1/2 calculations, the self-energy potential vsep_cell
required for DFT-1/2 was not initialized before computing potential_new.

* The generation of the self-energy potential vsep_cell has been moved
forward to before the computation of potential_new.
@Wuming-HUST
(Test) Add integration testing for DFT-1/2
af693da 
* Add integration testing 01_PW/209_PW_DFTHALF for DFT-1/2
@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes Unit Tests/Integreate Tests Issues/PR related to unit tests and integrate tests labels Oct 10, 2025
@mohanchen mohanchen merged commit 1f7e8fb into deepmodeling:develop Oct 10, 2025
14 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@mohanchen mohanchen mohanchen approved these changes

Assignees

No one assigned

Labels

Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes Unit Tests/Integreate Tests Issues/PR related to unit tests and integrate tests

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

2 participants

@Wuming-HUST @mohanchen