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Implement point-group SCF density reconstruction - #55

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benjipeng merged 1 commit into
mainfrom
feat/dft-scf-symmetry-density
Aug 26, 2026
Merged

Implement point-group SCF density reconstruction#55
benjipeng merged 1 commit into
mainfrom
feat/dft-scf-symmetry-density

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Summary

  • retain exact point-group orbit metadata in KPointMesh and workload artifacts
  • reconstruct scalar and collinear-spin SCF densities with device-resident FFT-grid permutations
  • fail closed for unsupported point-group forces and stress
  • update Fe q16 method evidence and DFT roadmap boundaries

Validation

  • ruff check src
  • API docs generation check
  • 130 focused DFT regression tests
  • tiny full/reduced cubic SCF parity
  • Fe q16 matched oracle: 4.0505e-6 Ha/atom energy difference and 0.002563 moment difference

@benjipeng
benjipeng merged commit 23ee8fe into main Aug 26, 2026
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@benjipeng
benjipeng deleted the feat/dft-scf-symmetry-density branch August 26, 2026 21:09
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