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Add parallelization to atomic neighborhood construction #5125

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Add parallelization to atomic neighborhood construction #5125

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LiuXiaohui123321
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  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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Fix #5124

@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Sep 23, 2024
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@mohanchen mohanchen Awaiting requested review from mohanchen

@PeizeLin PeizeLin Awaiting requested review from PeizeLin

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Successfully merging this pull request may close these issues.

Atomic neighborhood construction is computationally inefficient for large-scale systems
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@LiuXiaohui123321 @mohanchen @abacus-ustc