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Establish source-bound UPF local fidelity - #59

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benjipeng merged 1 commit into
mainfrom
feat/dft-gth-fidelity-oracles
Aug 27, 2026
Merged

Establish source-bound UPF local fidelity#59
benjipeng merged 1 commit into
mainfrom
feat/dft-gth-fidelity-oracles

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Summary

  • add literal Quantum ESPRESSO source oracles for the existing GTH local and nonlocal formulas
  • preserve UPF radial quadrature and the complete PP_DIJ coupling matrix with fail-closed physics metadata
  • implement content-bound UPF identities plus the compensated periodic local transform and fixed-cell local forces
  • retain the rejected UZH q10 feasibility result without weakening transferability gates

Scope boundary

Periodic UPF nonlocal SCF is not enabled by this PR. Ultrasoft, PAW, spin-orbit, and nonlinear-core-correction inputs remain outside the admitted boundary.

Verification

  • uv run ruff check src tests/test_dft_upf.py tests/test_dft_gth_qe_oracle.py tests/test_dft_gth_transferability.py
  • 29 targeted UPF/GTH regression tests
  • real vendor Si UPF parser compatibility test
  • narrative and API documentation generators

@benjipeng
benjipeng merged commit df82fa3 into main Aug 27, 2026
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@benjipeng
benjipeng deleted the feat/dft-gth-fidelity-oracles branch August 27, 2026 01:03
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