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Use cell list for Grid neighbor search#7496

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PKUJZX wants to merge 1 commit into
deepmodeling:developfrom
PKUJZX:pr/neighbor-celllist-serial
Open

Use cell list for Grid neighbor search#7496
PKUJZX wants to merge 1 commit into
deepmodeling:developfrom
PKUJZX:pr/neighbor-celllist-serial

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@PKUJZX

@PKUJZX PKUJZX commented Jun 19, 2026

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Summary

This PR changes the internal candidate search used by Grid neighbor construction from a full expanded-image scan to a Cartesian cell list.

Scope

  • No public input/API changes.
  • No change to Find_atom self-last behavior.
  • No change to zero-distance or no-PBC semantics.

Validation

  • USE_OPENMP=OFF: MODULE_CELL_NEIGHBOR tests pass, 7/7.
  • USE_OPENMP=ON: MODULE_CELL_NEIGHBOR tests pass, 7/7.
  • USE_OPENMP=ON: abacus_basic_para builds successfully.

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2 participants