Hoist sigma_minus_dc out of the per-k loop in SumkDFT_opt#175
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sigma_minus_dc (Sigma_imp minus double counting) is independent of the k-point and the chemical potential, but lattice_gf() recomputed it (a full copy, and add_dc()) for every k -- and total_density() is called repeatedly during the chemical-potential bisection, so the cost was amplified. - Add SumkDFT_opt._compute_sigma_minus_dc(iw_or_w, with_dc). - lattice_gf() accepts an optional precomputed sigma_minus_dc (backward compatible: recomputes when not supplied). - extract_G_loc() and total_density_matsubara() precompute it once before the k-loop and pass it in. upfold() only reads gf_to_upfold, so sharing one object across all k is safe. Verified end-to-end with the TRIQS-compat (dcorelib) backend: tests/non-mpi passes (20 passed, HPhi-binary tests excluded). Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
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Summary
sigma_minus_dc(Sigma_imp minus double counting) is independent of the k-point and the chemical potential, butlattice_gf()recomputed it (a full copy, plusadd_dc()) for every k — andtotal_density()is called repeatedly during the chemical-potential bisection, amplifying the cost.SumkDFT_opt._compute_sigma_minus_dc(iw_or_w, with_dc).lattice_gf()accepts an optional precomputedsigma_minus_dc(backward compatible: it recomputes when not supplied).extract_G_loc()andtotal_density_matsubara()precompute it once before the k-loop and pass it in.upfold()only readsgf_to_upfold, so sharing one object across all k is safe.Verification
End-to-end with the TRIQS-compat (dcorelib) backend:
tests/non-mpipasses (20 passed; HPhi-binary tests excluded), including the wannier90 DMFT tests that exercise this path on both numpy 1.26.4 and numpy 2.5.0.🤖 Generated with Claude Code