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Refactor force and stress calculations to reduce peak memory usage and improve maintainability #6880

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@dyzheng

Details

Currently, the force and stress calculations in ABACUS use excessive temporary memory. I propose a refactor to lower the memory peak and standardize the implementation of force calculations, making the code easier to maintain.

Task list for Issue attackers (only for developers)

  • Reproduce the performance issue on a similar system or environment.
  • Identify the specific section of the code causing the performance issue.
  • Investigate the issue and determine the root cause.
  • Research best practices and potential solutions for the identified performance issue.
  • Implement the chosen solution to address the performance issue.
  • Test the implemented solution to ensure it improves performance without introducing new issues.
  • Optimize the solution if necessary, considering trade-offs between performance and other factors (e.g., code complexity, readability, maintainability).
  • Review and incorporate any relevant feedback from users or developers.
  • Merge the improved solution into the main codebase and notify the issue reporter.

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