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Description
Describe the Code Quality Issue
In test of large scale LCAO base case, such as Si512 , the memory records of hRGint
and DMRGint
looks much larger than hR
and DMR
, the difference derived from the parallel method of FFT-grid.
I guess a more suitable FFT-Grid parallel partitioning algorithm will help to save memory.
Additional Context
No response
Task list for Issue attackers (only for developers)
- Identify the specific code file or section with the code quality issue.
- Investigate the issue and determine the root cause.
- Research best practices and potential solutions for the identified issue.
- Refactor the code to improve code quality, following the suggested solution.
- Ensure the refactored code adheres to the project's coding standards.
- Test the refactored code to ensure it functions as expected.
- Update any relevant documentation, if necessary.
- Submit a pull request with the refactored code and a description of the changes made.