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Minimize-LCAO-Memory: hRGint and DMRGint #4217

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@dyzheng

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@dyzheng

Describe the Code Quality Issue

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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.

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  • 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.

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