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Refine direct Davidson Rayleigh quotients - #57

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benjipeng merged 1 commit into
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feat/dft-davidson-rayleigh-refinement
Aug 26, 2026
Merged

Refine direct Davidson Rayleigh quotients#57
benjipeng merged 1 commit into
mainfrom
feat/dft-davidson-rayleigh-refinement

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Summary

  • recompute each Rayleigh quotient from the authoritative direct Hpsi action before sealing Davidson residuals
  • remove the residual component parallel to each vector without another Hamiltonian application or FFT
  • add a deterministic stale-eigenvalue regression test
  • refresh the current MgO q10 failed evidence without changing its locked gate

Evidence

  • 118 impacted Davidson and periodic SCF regressions pass
  • injected parallel residual is removed while the orthogonal residual is preserved
  • MgO q10 seeded direct residual improves from 4.5987e-6 to 3.0126e-6
  • the 2e-6 MgO gate still fails, so no full-mesh oracle or EOS was run

@benjipeng
benjipeng merged commit 2c990d0 into main Aug 26, 2026
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@benjipeng
benjipeng deleted the feat/dft-davidson-rayleigh-refinement branch August 26, 2026 21:43
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