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Refresh MgO q10 feasibility evidence - #56

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benjipeng merged 1 commit into
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feat/dft-mgo-q10-feasibility
Aug 26, 2026
Merged

Refresh MgO q10 feasibility evidence#56
benjipeng merged 1 commit into
mainfrom
feat/dft-mgo-q10-feasibility

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Summary

  • restore a density-reconstructed reduced MgO q10 feasibility profile and keep an explicit full-mesh oracle profile
  • persist final SCF iteration diagnostics in point reports
  • refresh the transferability contract with source-bound cold and seeded feasibility evidence
  • retain the locked 2e-6 orbital residual gate and skip the full oracle after numerical failure

Result

  • cold reduced point: 3.5695e-6 direct orbital residual after 80 iterations
  • density-seeded continuation: 4.5987e-6 direct orbital residual after 80 iterations
  • density and energy gates pass; Davidson orbital convergence remains blocked

Validation

  • ruff check src
  • 10 focused MgO and transferability tests

@benjipeng
benjipeng merged commit 63b82a7 into main Aug 26, 2026
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@benjipeng
benjipeng deleted the feat/dft-mgo-q10-feasibility branch August 26, 2026 21:32
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