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Add finite-displacement periodic phonons - #52

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benjipeng merged 1 commit into
mainfrom
feat/dft-finite-displacement-phonons
Aug 26, 2026
Merged

Add finite-displacement periodic phonons#52
benjipeng merged 1 commit into
mainfrom
feat/dft-finite-displacement-phonons

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Summary

  • add explicit symmetry-reduced central-displacement planning and source-bound force sample identities
  • add raw reciprocity and acoustic-sum-rule diagnostics without silently correcting force constants
  • add mass-weighted Gamma-point modes, signed frequencies, acoustic translation overlap, and displacement convergence
  • add atomic no-pickle partial-sample persistence with exact restart equivalence
  • add a bounded 2-atom Silicon PBE/GTH-q4 material gate using eight SCFs

Verification

  • 9 focused phonon core, persistence, restart, evaluator, and Silicon dry-plan tests passed
  • Silicon material gate verified all 6 locked gates without ASR correction
  • optical mean 511.175 cm^-1; reference-context error 4.999 cm^-1
  • 0.02 to 0.01 bohr maximum drift 2.379 cm^-1
  • fresh displacement-set walls 11.850 and 11.868 s; peak temporary 23,820,912 bytes
  • ruff check src tests scripts
  • static API documentation generation (68 pages)
  • canonical site documentation sync check

Boundary

This closes the bounded Gamma-point phase. It does not claim phonon dispersion, supercell range convergence, LO-TO splitting, Raman/IR, or electron-phonon support.

@benjipeng
benjipeng merged commit a6ed7e8 into main Aug 26, 2026
@benjipeng
benjipeng deleted the feat/dft-finite-displacement-phonons branch August 26, 2026 16:39
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