examples/sparse_fock.py uses a synthetic Gaussian-distance Schwarz bound. The realistic next step is a PySCF-driven demo that consumes AO integrals from a real molecule and runs screened integral evaluation.
Acceptance: examples/pyscf_bridge.py that (a) builds a small water or benzene system via pyscf.gto.Mole, (b) extracts the diagonal ERI tensor, (c) runs trnsparse.schwarz_bounds + screen_quartets + sparsity_stats, (d) reports the effective sparsity. Gated via pytest.importorskip(\"pyscf\") in a test.
Un-milestoned — keep on the backlog until v0.3.0 Fock-build integration (#6) lands.
examples/sparse_fock.pyuses a synthetic Gaussian-distance Schwarz bound. The realistic next step is a PySCF-driven demo that consumes AO integrals from a real molecule and runs screened integral evaluation.Acceptance:
examples/pyscf_bridge.pythat (a) builds a small water or benzene system viapyscf.gto.Mole, (b) extracts the diagonal ERI tensor, (c) runstrnsparse.schwarz_bounds+screen_quartets+sparsity_stats, (d) reports the effective sparsity. Gated viapytest.importorskip(\"pyscf\")in a test.Un-milestoned — keep on the backlog until v0.3.0 Fock-build integration (#6) lands.