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@dyzheng dyzheng commented Mar 4, 2025

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  • Have you linked an issue with this pull request?
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  • 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)

Linked Issue

Fix #5733

After this PR, energy of NSPIN1/2/4 would be same, while LIBXC-PBE and in house PBE still have digital difference both ABACUS and QE:

<style> </style>
  ABACUS QE
PBE -252.8442742 -252.8442742
LIBXC-PBE -252.8443168 -252.8443102

Unit Tests and/or Case Tests for my changes

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@dyzheng dyzheng requested a review from PeizeLin March 4, 2025 11:02
@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes labels Mar 4, 2025
@dyzheng dyzheng closed this Mar 17, 2025
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Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

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