χ-CCM / aiccm2026dev-b decisions and open questions

Last updated: 2026-08-26.

Decisions

ID	Decision	Reason
D1	Define the method as a finite BvK torus constrained to primitive-translation-invariant RHF determinants.	Gives a precise Hamiltonian, variational space, and finite-size problem.
D2	Evaluate the cyclic Gamma-supercell problem through the full unreduced Gamma-centred character mesh.	Exact finite-group Fourier equivalence; reuses the validated SCF/integral infrastructure.
D3	Use Wigner–Seitz weights only to partition tied minimum-image representatives of one translation class.	Weights sum to one and preserve one- and two-electron permutation symmetries.
D4	Reject the historical pair-product four-centre weighting.	Its displayed factors are not generally invariant under bra–ket interchange, so a conventional RHF scalar functional does not follow.
D5	In 3D use the common neutral periodic Ewald/GDF gauge, remove the Hartree (G=0) mode, and apply the BvK-supercell exchange Madelung correction.	Keeps electron–electron, electron–nuclear, nucleus–nucleus, and exchange finite-size conventions consistent in the 3D route.
D6	Reject charged cells and smearing in Phase 1.	Both require a different explicitly stated variational functional/background convention.
D7	Keep the existing CCM untouched and expose aiccm2026dev-b as a new PeriodicJKMethod.	Allows head-to-head comparison with no behaviour change to the peer implementation.
D8	Reuse native GDF, Ewald, basis, lattice, canonical orthogonalisation, DIIS, and output infrastructure.	These are not AICCM-specific; duplicating them would reduce comparability and correctness.
D9	Accept only the pair-resolved RSGDF or MDF fit; reject the q-only compcell fit.	The latter is not a consistent four-centre finite-torus Hamiltonian on tight cells and has known non-physical fixed points.
D10	Initialise the existing periodic citation flag for non-KPoints inputs.	The repo-wide gate exposed an unrelated unbound local in citation output. The false default restores the intended existing behaviour and does not alter any SCF result.
D11	Refresh two stale k-point recommender assertions found by the repo-wide gate.	They still expected the retired ungated-model error and Fermi–Dirac default, while the shipped implementation and changelog specify the environment gate and Methfessel–Paxton default. Production behaviour is unchanged.
D12	Expose three independently selectable integral backends: four_center, ri, and rijcosx.	They allow direct-versus-three-centre consistency tests when their dimensional Coulomb gauges are matched.
D13	Reuse the corrected-gauge BIPOLE Fock engine for four_center; do not use the legacy multi-k Ewald direct-exchange path.	The former contains direct four-centre short-range J/K plus the reciprocal long-range and BvK exchange correction. The legacy path is documented upstream as missing the exchange correction. This identifies the intended corrected-gauge algebra; D82 separately records that the current short-range internal traversal is not yet basis-independently converged.
D14	Permit production χ-CCM-B SCF only for 3D cells until a shared 1D/2D mixed-boundary Coulomb kernel is derived.	The finite group is dimension independent, but the Coulomb kernel is not. The current lower-dimensional four-center path uses a direct-truncated BIPOLE fallback rather than a neutral finite-torus wire/slab gauge, and the shared neutral-RI/GDF mesh collapses transverse Fourier components to (G_\perp=0), giving a transverse-uniform sheet term rather than (1/r). Returning lower-dimensional absolute energies from either family would be silent scientific corruption.
D15	Fail closed for RI/RIJCOSX RKS and RIJCOSX RHF at a one-cell mesh.	The native Gamma-only RKS GDF path is not pair-resolved and the COSX bridge is multi-k only; silently falling back would mislabel the backend.
D16	Audit the 2008 deMon2k KS-ADFT CCM separately from the 2014 four-center formula.	Janetzko et al. use multiplicative occurrence weights, but their Eq. (20) explicitly averages both AO-center orderings. The same bra–ket diagnosis cannot be copied without checking that symmetrization; quotient-space adjoint consistency and long-range truncation remain open.
D17	Superseded by D88. Transpose the repository’s row-lattice array when constructing the mathematical lattice generator.	This historical decision incorrectly asserted that PeriodicSystem.lattice stores lattice vectors as rows. The core and bindings define its columns as the direct-lattice vectors. D88 repairs the implementation and fingerprints affected records.
D18	Build χ-CCM MP2 from the χ-CCM RI-RHF character-mesh reference, not the existing toroidal Gamma-supercell HF helper.	The two references differ by 4.6408868 mHa per cell on the two-cell 8 x 12 x 12 bohr H2 control, so substituting the latter changes the finite zeroth-order Hamiltonian.
D19	Use a truncated metric inverse square root expressed in the original auxiliary-AO basis for post-HF momentum blocks.	Compact eigenspace factors have arbitrary phases and rotations independently at (q) and (-q). The canonical matrix function removes that gauge from cross-block MP2 contractions.
D20	Expose canonical RI-MP2 initially for 3D neutral closed-shell systems and fail closed for 1D/2D.	The 3D two-point H2 result agrees with external KRHF/KMP2 below one nanohartree per cell. The lower-dimensional long-range convention remains O1 and cannot yet support a single reference Hamiltonian.
D21	Transform the pair-resolved RI Hamiltonian to a real finite torus before local correlation.	The derived (N_c^{-2}) inverse transform reproduces the momentum-space RI integral normalization exactly and preserves the χ-CCM reference instead of substituting the legacy Gamma-supercell Hamiltonian.
D22	Count every occupied pair and ordered triples contribution on the finite torus, then divide the total correlation energy by (N_c).	This is unambiguous and passes the exact-limit oracle. Translation-reduced pair/triple orbits require an orbit-stabilizer derivation and are not approximated by occurrence weights.
D23	Use PBC-safe Pipek–Mezey occupied localization; reject molecular Foster–Boys localization.	Mulliken populations do not require the ordinary position operator, which is discontinuous on the torus boundary.
D24	Keep pair-distance screening, finite occupied-coupling radii, and local fitting disabled in the B local-correlation route.	The existing molecular algorithms use Euclidean distances. Minimum-image Wannier and auxiliary domains are required before those approximations can preserve translation symmetry. PNO truncation itself remains available.
D25	Localize one complete finite-torus occupied space, never independent k blocks.	A single unitary rotation preserves the occupied projector, density, and SCF energy exactly and produces translationally related occupied orbitals for local correlation.
D26	Label the present periodic spread as a projected circular AO-centre approximation, not an exact Marzari–Vanderbilt spread.	Exact continuum localization needs cross-k exponential-position matrix elements that the integral API does not yet expose.
D27	Construct B-specific PAOs with the metric projector and canonical Gram orthogonalization, and construct PNOs from a Hermitian positive-semidefinite pair density.	The algebra removes occupied leakage and PAO redundancy and gives nested PNO ranks as the occupation threshold is tightened. MP2 energy errors are not variational and need numerical validation.
D28	Enumerate occupied-pair orbits by closure under measured localization translation permutations, but do not skip representative pairs yet.	Orbit multiplicities are exact only after translation covariance is proven. The current Wannier control passes, while finite-supercell IAO cross overlaps leave a residual near (10^{-5}). Representative-only amplitude scattering has no energy-parity gate yet.
D29	Expose space-group symmetry as an off-by-default diagnostic and fail closed for integral reduction.	The compatible finite-cluster subgroup, nonsymmorphic atom/cell maps, irreducible k orbits, and primitive shell-pair/quartet orbit partitions are derived. General-k AO sewing matrices and representative scatter are not yet proven in every backend convention.
D30	Before the real local solver, construct and verify a full-rank real time-reversal gauge; at the complete-domain, zero-PNO-threshold MP2 limit, audit the result with an independent rotation-invariant full-space DF-MP2 contraction.	The first integration exposed unsafe complex-to-real casts in a solver whose equations are real. Explicit realification preserves the occupied projector. The public result reports both the raw value and any full-space correction. No correction is applied to truncated calculations.
D31	Make the real-space lattice extension the primary user parameter and derive the full Gamma-centered character net from it.	The method is a finite BvK torus, not two independently converged real- and reciprocal-space approximations. A shell radius (s_i) means (N_i=2s_i+1); the old mesh tuple remains only an exact compatibility alias.
D32	Extend UHF and UKS with independent alpha and beta idempotent projectors on the same declared finite Hamiltonian.	Spin changes the variational ranks and exchange contractions, not the translation quotient, Wigner–Seitz partition, or finite-torus convention. Separate density, electron-count, and spin-contamination audits make this explicit.
D33	Build unrestricted post-HF from the exact real transform of the χ-CCM RI-UHF Hamiltonian.	Reusing a molecular or legacy Gamma reference would change the finite zeroth-order Hamiltonian. The supercell multiplicity is (N_c(M-1)+1), preserving the spin difference in every primitive cell.
D34	Treat the present unrestricted DLPNO-UCCSD(T) engine as an O(N^6) correctness oracle.	Full-domain projection proves the PNO exact limit, but translation-representative amplitude propagation and minimum-image domains are not implemented. Calling it production reduced scaling would be false.
D35	Expose only gauge-invariant SCF properties derivable from the finite-net one-particle density.	Electron/spin counts, Mulliken populations, finite-net gaps, idempotency, and ⟨S²⟩ are defined. Cell dipoles, Berry-phase polarization, analytic response, and correlated properties need additional theory and fail closed.
D36	Move the B post-HF finite-torus setup kernels to native OpenMP code, but keep the equations and parity tests in Python-visible form.	The inverse RI-factor transform and AO-to-MO contractions are performance and memory bottlenecks. The native RI transform streams directly to the final real tensor instead of materialising the former six-dimensional complex temporary. The public method semantics do not change.
D37	Fail closed for 1D/2D four-center absolute energies rather than preserving the old vacuum-H2 molecular-limit shortcut.	The shortcut geometry did not test the uniform h-chain/lih-chain/polyethylene F1 class. The benchmark wave confirmed a mesh-independent, (Z)-scaled Madelung-size over-binding in real chain inputs, so the lower-dimensional four-center route is disabled until its neutral Green function is derived and tested.
D38	Surface SCF residuals and accelerator settings in every χ-CCM SCF diagnostic record.	The c-diamond and si-diamond RKS/PBE/RI queue failures reached the iteration cap with clean density idempotency and electron count, but the old JSON did not preserve the final commutator norm, energy step, or effective accelerator controls. Without those residuals one cannot distinguish a physical/gauge error, a true two-cycle, or an accelerator that is simply outside its basin. This is diagnostic hardening only; it does not change the finite Hamiltonian or mark the failed jobs as acceptable.
D39	Make the RSGDF reciprocal mesh respect the declared periodic dimensionality.	Low-dimensional χ-CCM routes embed chains and slabs in large vacuum-padding axes. The previous RSGDF dense mesh treated those inactive axes as periodic and built a full 3D sphere, so h-chain/lih-chain RI jobs appeared to hang at the per-pair (L_{P\mu\nu}) cache. The fix freezes inactive reciprocal indices at zero for dim < 3; 3D crystals retain the original full reciprocal sphere.
D40	Stream the canonical χ-CCM RI-MP2 energy contraction in native OpenMP code.	The earlier Python loop materialised one (O(n_o^2 n_v^2)) oovv scratch tensor per virtual k block for every occupied k pair. The new kernel contracts each momentum-conserving quartet directly from the pair-resolved (L_{Pia}(k_i,k_a)) factors, preserving the same spin expression while reducing scratch memory from (O(n_k n_o^2 n_v^2)) to scalar accumulators plus cache-resident slices.
D41	Build multi-k RKS XC from the full inverse-Bloch real-space density and Bloch-fold (V_\mathrm{xc}(R)) back to each k point.	A local or semilocal XC functional is periodic in the primitive cell, but its AO matrix elements are lattice matrices. Collapsing the finite-torus density to one Gamma AO block and adding the same (V_\mathrm{xc}) to all k points is exact only in the molecular/vacuum limit and is not a variational KS map for tight crystals.
D42	Attach an explicit finite-torus convention descriptor to χ-CCM SCF and post-HF results: coulomb_kernel="3d-periodic-g0", exchange_q0="bvk-ewald", the boundary model, the character mesh, and the BvK Madelung supercell.	Finite-N HF, MP2, CCSD(T), and DLPNO denominators depend on the exchange q=0 seam through the reference orbital energies. A strict-zero-mode reference is a different finite Hamiltonian with the same thermodynamic target, so it must not compare silently as the production χ-CCM Hamiltonian. The non-rank-1 Madelung remainder is finite-size physics of the same (v_E), not RI error or gauge freedom.
D43	Carry the same finite-torus convention descriptor into χ-CCM SCF properties, band structures, and Mayer bond analyses.	Electron counts, Mulliken charges, finite-net gaps, spin diagnostics, interpolated bands, and Mayer bond orders are one-particle analyses of the declared finite Hamiltonian. The formulas do not gain an extra convention factor, but the outputs must keep the Hamiltonian label so QVF, JSON, and manuscript comparisons cannot mix BvK-Ewald exchange with strict-zero-mode or low-dimensional kernels silently.
D44	Treat ECP electron and background bookkeeping as part of the finite Hamiltonian descriptor, not as a backend detail.	A periodic ECP removes core electrons from the variational space and replaces bare nuclear charges by (Z_\mathrm{eff}). χ-CCM now validates that ecp_total_ncore, per-atom effective nuclear charges, the effective electron count, and the neutral background are mutually consistent before SCF. Diagnostics, bands, Mayer analysis, and Mulliken charges use the effective counts rather than bare all-electron (Z).
D45	Contract χ-CCM Mayer bond orders from finite-torus residue blocks in native OpenMP code and fold the compact residue tensor directly.	The dense reference formula first materialises full AO supercell density and overlap matrices, multiplies them, and then folds a full atom-supercell pair matrix. The block-circulant identity ((PS)(\Delta)=\sum_G P(G)S(\Delta-G)) gives the same residue-resolved atom-pair tensor (M_{AB}(\Delta)) while storing only (N_c n_\mathrm{AO}^2) intermediate data plus (N_c n_\mathrm{atom}^2) Mayer data. The full-matrix path remains only as a compatibility and regression oracle.
D46	Build the χ-CCM post-HF momentum-conservation table in native OpenMP code.	RI-MP2 and local-correlation setup need the finite-group map (k_b=k_i-k_a+k_j) modulo reciprocal lattice vectors. The mathematical object is unchanged, including duplicate-character and non-closed-mesh rejection, but the (O(N_k^3)) loop no longer runs in Python.
D47	Reuse the native finite-character matrix transform for localization overlap and Fock matrices.	Occupied localization needs real finite-torus overlap and Fock matrices before the unitary gauge search. The old Python einsum path is retained as a test oracle, but production now uses the same OpenMP transform as post-HF and fails closed if a non-negligible imaginary residue would otherwise be discarded.
D48	Back-transform canonical χ-CCM occupied Bloch coefficients to Wannier coefficients in native OpenMP code.	The formula (w_{Rn}=\frac{1}{N}\sum_k e^{ikT}C_{kn}e^{-ikR}) is unchanged, but the old Python einsum materialised a four-index temporary over target cell, AO, home cell, and band. The native route streams directly into the final real-torus coefficient matrix and keeps the einsum path as a regression oracle.
D49	Expose the RSGDF kinetic-energy cutoff at the high-level periodic runner and print it in the χ-CCM log.	RI and RIJCOSX finite-N energies depend on the declared fitting representation and reciprocal auxiliary mesh. The direct B APIs already had rsgdf_ke_cutoff; the public run_periodic_job(..., jk_method="aiccm2026dev-b") surface now forwards the same keyword and writes gdf_method, rsgdf_ke_cutoff, and mdf_ke_cutoff to the .out file. The default remains 200 Ha, so existing inputs are unchanged. Recording the base cutoff does not attest a high-G tail completion or prove dense-core absolute-energy convergence.
D50	Stream canonical χ-CCM RI-MP2 pair factors from AO-space Lpq to MO-space Lov.	Canonical character-space MP2 only needs (L_{Pia}(k_i,k_a)), not the full AO-space (L_{P\mu\nu}(k_i,k_a)) cache. The MP2 route now builds one pair-resolved Lpq, transforms it with the native AO-to-MO kernel, then releases it. The local/DLPNO real-torus route still keeps the full pair cache because its inverse finite-group cderi transform requires all pairs simultaneously.
D51	Release χ-CCM RI temporaries immediately after their last mathematical use.	The AO-space pair cache is cleared as soon as the real-torus cderi tensor has been formed, and the canonical MP2 Lov dictionary is cleared after the native energy contraction. This changes only object lifetimes, not tensor definitions or contraction order.
D52	Partition χ-CCM local-correlation occupied-pair orbits in a native finite-group kernel.	The mathematical object is still the breadth-first closure of unordered occupied pairs under the supplied translation and optional point-group permutations. The implementation no longer builds that closure with Python sets on production paths; it returns representatives, offsets, and flattened members from a private native kernel while retaining the Python closure as the test oracle.
D53	Stream the real-torus complete-domain MP2 audit contraction in native OpenMP code.	Local-PNO exact-limit corrections need the full-domain MP2 energy on the real finite torus, but they do not need the full (ijab) tensor to be resident. The native kernel contracts (L_{Pia}L_{Pjb}) and (L_{Pib}L_{Pja}) directly inside the denominator loop and keeps the old tensor expression as a regression oracle.
D54	Build finite-translation occupied-index permutations in the private native χ-CCM kernel layer.	The permutations still represent simultaneous cyclic translations of all localized occupied orbitals, ordered by the same lexicographic finite-torus cell convention. Moving the table generator out of Python removes another setup loop before the native occupied-pair orbit closure, without changing the local-correlation approximation level.
D55	Move the finite-character inverse Bloch transform for residue blocks to native OpenMP code.	The transform (M(R)=\sum_k w_k\exp(-2\pi i k\cdot R)M(k)) defines density and property residue blocks throughout χ-CCM diagnostics. The native kernel streams over requested residues and matrix elements directly, preserving arbitrary normalized k weights and retaining the former einsum as a regression formula.
D56	Expose χ-CCM analytic-gradient status as a B-owned fail-closed API.	Γ-CCM now has an analytic gradient for its separately constructed union-and-weight energy, but χ-CCM production numbers declare the finite-character Hamiltonian with coulomb_kernel="3d-periodic-g0" and exchange_q0="bvk-ewald". A B force must differentiate that Hamiltonian, including the exchange seam, character AO/Pulay adjoint, and RI/RIJCOSX response where applicable. The public B gradient entry point records the convention and raises instead of substituting a Γ-CCM gradient; run_periodic_job also rejects B geometry optimizations and Hessians.
D57	Expose the 3-D Ewald nuclear-repulsion gradient as a χ-CCM-B component helper, not as a total force.	compute_aiccm2026dev_b_ewald_nuclear_gradient(system, result) validates the result’s finite-torus convention and returns only (\partial E_{nn}^{Ewald}/\partial R_A) for 3-D 3d-periodic-g0 / bvk-ewald B records. The helper gives the gradient derivation a parity-tested first term while compute_aiccm2026dev_b_gradient remains fail-closed until electron-nuclear, Pulay, exchange-seam, RI/RIJCOSX, and response terms are assembled.
D58	Expose the fixed-density 3-D Ewald electron-nuclear gradient as a χ-CCM-B component helper.	compute_aiccm2026dev_b_ewald_electron_nuclear_gradient(system, basis, result, density, lattice_options=...) validates the same finite-torus convention and differentiates only (\sum_g \mathrm{Tr}[D(g)V_{ne}^{Ewald}(g)]) for a caller-supplied real-torus density and lattice cutoff. Requiring explicit density and lattice options prevents silently mixing cutoffs or relaxed-density assumptions; the total force remains fail-closed until the SCF Pulay/adjoint, exchange seam, RI/RIJCOSX metric response, and post-HF response are assembled.
D59	Bundle the fixed-density 3-D Ewald electrostatic gradient components without exposing a total force.	compute_aiccm2026dev_b_ewald_electrostatic_gradient_components(...) returns the nuclear, electron-nuclear, and fixed-density sum arrays while recording the Ewald alpha, nuclear cutoff, reciprocal cutoff, and finite-torus convention used. This makes the next derivation tests compare one electrostatic object against finite differences, but still avoids claiming an SCF force because Pulay/adjoint, exchange seam, RI/RIJCOSX response, and relaxed-density terms are absent.
D60	Expose χ-CCM-B SCF density folding for fixed-density gradient components.	compute_aiccm2026dev_b_scf_density_lattice(system, basis, result, lattice_options=...) inverse-Bloch folds the result’s converged k-density onto the exact LatticeMatrixSet.cells requested by the lattice-sum options, with a fail-closed imaginary-residue guard. This removes ad hoc caller-side density reconstruction for the Ewald component helpers, but it is still not SCF force assembly because energy-weighted Pulay, exchange seam, RI/RIJCOSX response, and relaxed-density terms are absent.
D61	Expose the SCF-density 3-D Ewald electrostatic component bundle without exposing a force.	compute_aiccm2026dev_b_scf_ewald_electrostatic_gradient_components(system, basis, result, lattice_options=...) first inverse-Bloch folds the stored B SCF k-density onto the requested lattice-cell list, then reuses the fixed-density Ewald electrostatic bundle. This gives derivation tests a convention-checked Hellmann-Feynman electrostatic object for the stored density, but still excludes energy-weighted Pulay/adjoint, the BvK exchange seam, RI/RIJCOSX response, and post-HF response terms.
D62	Expose matching fixed-density 3-D Ewald electrostatic energy bundles for component finite-difference audits.	compute_aiccm2026dev_b_ewald_electrostatic_energy_components(...) and its SCF-density wrapper evaluate only E_nn^Ewald + sum_g Tr[D(g) V_ne^Ewald(g)] with the same alpha, nuclear cutoff, reciprocal cutoff, and finite-torus convention as the gradient component bundle. This removes duplicated caller-side V_ne scalar assembly from derivation tests, but it still is not a total SCF force or response energy because Pulay/adjoint, exchange seam, RI/RIJCOSX response, and relaxed-density terms remain absent.
D63	Require exact lattice-cell and AO-space support for explicit fixed-density Ewald electrostatic audits.	The explicit compute_aiccm2026dev_b_ewald_electron_nuclear_gradient(...), compute_aiccm2026dev_b_ewald_electrostatic_energy_components(...), and compute_aiccm2026dev_b_ewald_electrostatic_gradient_components(...) helpers now fail closed unless the caller-supplied density LatticeMatrixSet.cells exactly matches the cell list implied by lattice_options, the density header carries the same AO dimension as the operator template, and there is one block of the expected AO shape for every cell. This prevents comparing a scalar audit energy that ignores extra density cells with a derivative helper that would otherwise differentiate over them, and catches malformed component-test densities before lower-level contractions. The SCF-density wrappers already construct the matching cell list and AO space internally.
D64	Validate unrestricted SCF-density spin metadata before folding stored density blocks.	compute_aiccm2026dev_b_scf_density_lattice(...) now rejects UHF/UKS records whose effective electron count and multiplicity do not define non-negative integer alpha/beta occupations. Even when explicit alpha/beta density blocks are already present, folding them under impossible spin labels would corrupt component-gradient audits and downstream convention records.
D65	Validate restricted SCF-density electron metadata before folding stored density blocks.	compute_aiccm2026dev_b_scf_density_lattice(...) now rejects RHF/RKS-style records unless the result is labelled by singlet multiplicity and a non-negative even effective electron count. Explicit closed-shell density blocks no longer bypass the metadata check, so Ewald component audits cannot proceed with an impossible spin-paired density label.
D66	Validate stored SCF k-density AO dimensions before real-torus folding.	compute_aiccm2026dev_b_scf_density_lattice(...) now checks every stored k-density block against the active AO basis dimension before the inverse Bloch transform. A malformed result wrapper or stale density cache therefore fails at the B density-extraction boundary instead of reaching lower-level lattice setters or producing component-gradient audits in the wrong AO space.
D67	Stream the finite-cutoff multi-k Ewald Hartree J output-cell contraction used by BIPOLE comparisons.	compute_j_ewald_3d_ft_k_density_to_cells(...) now batches output cells when evaluating the AO-pair Fourier transform for the G != 0, zero-mode-dropped Hartree J reference, with the automatic cell batch sized from the active G slice. The contraction is exact on the selected finite G set and the dense all-cell path remains its regression oracle, but the selected kinetic-energy cutoff is a numerical partial sum rather than a proof of reciprocal-tail convergence.
D68	Emit optional χ-CCM-B Wannier-centre overlays as a QVF vendor section.	run_periodic_job(..., jk_method="aiccm2026dev-b", output_qvf=True, qvf_wannier_centers=True) now localizes the complete occupied finite-torus space with the B-owned Wannier gauge and writes x_ccm.wannier_centers in Angstrom and Angstrom-squared units for vibe-view. The density and orbital visual objects remain precomputed torus-periodic grids over the full BvK cell, and the overlay is opt-in so routine SCF output does not acquire extra localization work.
D69	Fold stored RI/RIJCOSX k-density blocks when emitting χ-CCM-B periodic QVF grids.	Four-center B results can expose real-space lattice density aliases directly, but RI and RIJCOSX store the converged finite-character density per k point. The QVF path now inverse-Bloch folds those k-density blocks onto the cyclic residues before expanding the BvK supercell density grid, so multi-cell 3D RI/RIJCOSX B archives carry the same torus-spanning periodic-grid contract as four-center B archives.
D70	Regression-test vibe-view’s χ-CCM-B QVF periodic contract on 3D controls.	The QVF writer tests now include a 3D vacuum-padded H-chain RI control and a compact 3D periodic H2-pair RI control with qvf_wannier_centers=True. Both assert structure.pbc, Angstrom row-vector BvK lattice fields, torus-spanning density grids, electron-count integration, orbital volume grids, and x_ccm.wannier_centers. This is a visualization/output contract gate only; it does not change the finite Hamiltonian or re-enable lower-dimensional RI/GDF routes.
D71	Cover unrestricted χ-CCM-B QVF output with spin-summed density and alpha/beta Wannier overlays.	The UHF/RI H3 doublet regression validates the upstream odd-electron periodic-output multiplicity normalization against the B route: the archive keeps the declared 3D finite-torus convention, writes a torus-spanning alpha-plus-beta density grid, and emits two alpha plus one beta x_ccm.wannier_centers entries. This is still a QVF/output contract; unrestricted crystalline orbital grids are not claimed until a spin-resolved periodic orbital-grid writer is added.
D72	Adopt the shared lower-dimensional neutral-RI/GDF fail-closed guard for χ-CCM-B RI and RIJCOSX.	The upstream 2026-07-10 audit showed that the lower-dimensional neutral-RI mesh is not merely a different gauge: by pinning every vacuum-axis reciprocal component to zero, it removes transverse Coulomb structure and produces vacuum-padding artifacts. χ-CCM-B therefore now fails closed for 1D/2D RI and RIJCOSX just as it already did for 1D/2D four-center, until O1 supplies one shared wire/slab Hamiltonian with matched electron-electron, electron-nuclear, nuclear, and exchange-seam terms. Fleet and paper route generators must keep every lower-dimensional row as explicit unsupported coverage rather than submitting it as a runnable calculation.
D73	Historically fail closed for every proposed Γ/χ energy delta unless both records carry one complete paired producer and numerical-input contract (superseded by D89’s empty approach map).	Route names and the exchange-q=0 label identify an intended pairing but do not prove the same numerical realization or construction. A reportable control value requires finite converged energies, the same clean full source SHA, native-core SHA256, versioned successful host probe, canonical input SHA256, 3D boundary/kernel, two-electron operator, auxiliary basis, RSGDF method/cutoff, linear-dependence threshold, and auxiliary phase convention. Contract v1 is RSGDF-only because it does not fingerprint MDF’s active cutoff. Conflicting payload aliases or missing/mismatched fields leave the control undefined, including raw JSON. The historical map excluded pure-PBE RI, the research WSSC aiccm-rijcosx, and all four-center A direct-torus versus B BIPOLE pairs because identical discretized operators had not been established. This prevents stale-build and common-mode backend defects from being mislabelled as approach or construction evidence. D89 further establishes that even a complete neutral-torus control contract would not by itself define a Γ-CCM/χ-CCM approach delta.
D74	Supersede v1 with the aiccm2026-gamma-chi/v2 comparator acceptance schema and historically retain B rhf-ri versus A aiccm-hf-direct as an SCF-representation candidate (superseded by D89).	The previously mapped A RI and RIJCOSX routes call the same multi-k GDF SCF drivers as B, so their agreement is common-path regression evidence rather than a Γ/χ representation delta. Contract v2 requires each producer to embed comparison_input, validates its exact shape and consistency with the result/contract, requires its canonical hash to equal comparison_contract.input_sha256, and records ao_linear_dependence_threshold=1e-7 separately from auxiliary_metric_linear_dependence_threshold=1e-9. It also reconciles requested and reported SCF smearing and accepts only smearing_temperature=0.0 Ha, preventing a finite-temperature state from being labelled as a representation delta. This removes v1’s ambiguous single threshold and makes the hashed input inspectable. The direct-torus A solver independently assembles and minimizes the Γ-supercell SCF representation but intentionally reuses the common per-q RSGDF fit and one-electron primitives, so it tests neutral-torus representation assembly rather than independently validating the RI builder or the union-and-weight Γ-CCM approach. It remains unreportable until both runners emit v2 with matched build and the composite producer-process provenance required by D77. A curation sidecar cannot retroactively attest the inputs, binary, probe, payload, or producer process that produced an existing energy. D89 supersedes this row’s former terminology and any approach-equivalence premise; its numerical or implementation decision remains historical context.
D75	Make the two historical benchmark producers’ attestations symmetric before revising or emitting the numerical-input schema.	Both benchmark producers now derive the source commit and cleanliness from the checkout providing imported vibeqc, record the same host/package/core identities, and bind the exact embedded pre-run numerical-probe attestation to a canonical digest. Generated B jobs use the same run.sh probe path through an explicit --b selector; the wrapper creates each attestation in an atomic private temporary directory, so an opt-out cannot inherit an old pass or collide with another job. Probe caching is allowed only for a clean tracked source and is keyed by source, core, host, package version, probe version, and the executing probe-script SHA256; changing the probe implementation therefore invalidates old passes. Cheap producer imports and API-shape checks still run before every cache hit. The comparator recomputes the attestation digest and requires these producer fields to agree, but the control remains undefined because no producer emits v2 numerical input. Emission is deferred until the common Bloch pair-density phase is separated from the different auxiliary factor gauges (canonical auxiliary-AO frame and compact eigenmodes). Every character must retain all primitive-cell AO directions for the current control; if projected spaces are admitted later, compare Fourier-related retained-space projectors rather than ranks alone. This changes evidence provenance only. It neither assigns a shared finite Hamiltonian to the Γ-CCM and χ-CCM constructions nor makes the control a cross-approach comparison.
D76	Serialize the resolved 3D direct electronic and nuclear lattice cutoffs in every χ-CCM-B four-center benchmark record.	The shared BIPOLE fix in 6fed8620 makes direct RHF/UHF/UKS callers apply the same neutral-cell policy already used by RKS and run_periodic_job: with the 3D Ewald J split active, the nuclear real-space cutoff cannot exceed the electronic J/K cutoff. The default pair therefore resolves from 15/25 bohr to 15/15 bohr. run_case_b.py now records the post-driver values as direct_lattice_cutoffs; RI and RIJCOSX records use null because those are not direct BIPOLE two-electron cutoffs. Pre-6fed8620 3D four-center records, including the June 21 H2 RHF/PBE0 smoke values, are revision-bound and must be rerun before quotation. The 15/15 pair records coherent physical density and nuclear support; it does not attest the larger internal ket-image traversal required by D82. This is numerical support within the declared BvK-Ewald Hamiltonian, not evidence about equality or difference between the Γ-CCM and χ-CCM constructions.
D77	Replace D75’s pre-run-only producer evidence with a composite producer-process attestation.	The cached aiccm-host-probe/v2 preflight remains required for a trusted dispatch, but each A and B producer now validates it against its own current clean source, host, package, native-core path SHA256, and probe implementation. In the producer process it binds a canonical SHA256 manifest of the copied benchmark payload, records linked native-library versions, and always runs a cheap shifted-mesh native-versus-Python AO-pair Fourier-transform canary. If the core-path SHA256 changed after preflight, the producer reruns the full v2 API, cutoff, and LiH direct-versus-GDF host checks in process; the cheap canary alone cannot recover a changed core. Immediately before serializing the result it re-reads the producer identity, library versions, and payload and requires exact stability. The core SHA256 identifies bytes currently at the imported module’s filesystem path, not bytes already mapped into memory, so the same-process numerical checks attest loaded behavior without overclaiming a cryptographic loaded-image identity. The comparator independently validates every nested shape, canonical digest, check version, and tolerance, then compares A and B by their current producer identities rather than requiring identical preflight history or identical stream-specific payload digests. D75 remains the history of the preflight cache and phase/AO-space blocks, but its pre-run-only evidence mechanics are superseded. Existing rows are not retroactively upgraded by curation or sidecars. D89 supersedes this row’s former terminology and any approach-equivalence premise; its numerical or implementation decision remains historical context.
D78	Build each Bloch RSGDF factor on the physical shifted reciprocal sphere `0 <	G+q
D79	Expose the fixed-density kinetic scalar and AO-centre derivative as a separate 3D χ-CCM-B gradient component.	compute_aiccm2026dev_b_fixed_density_kinetic_energy(...) evaluates sum_g Tr[D(g) T(g)] for a caller-supplied real-torus density, and compute_aiccm2026dev_b_fixed_density_kinetic_gradient(...) evaluates its analytic AO-centre derivative at the same fixed density. Both require the density cell indices, Cartesian translations, and AO blocks to match the caller’s lattice_options exactly, and the derivative is checked against central differences of the matching scalar on displaced bases. No SCF wrapper is exposed because current SCF results do not retain an attested resolved one-electron lattice cutoff from which the identical operator support can be reconstructed. This is one independently checkable derivative component, not a total force: the energy-weighted Pulay/adjoint, BvK exchange-q=0 seam, RI/RIJCOSX response, and post-HF response terms remain open and the total-gradient API remains fail-closed. D89 supersedes this row’s former terminology and any approach-equivalence premise; its numerical or implementation decision remains historical context.
D80	Expose a fixed energy-weighted overlap Lagrangian scalar and AO-centre derivative as a separate 3D χ-CCM-B gradient component.	compute_aiccm2026dev_b_fixed_energy_weighted_overlap_lagrangian(...) evaluates -sum_g,mu,nu W_mu,nu(g) S_mu,nu(g) for a caller-supplied real-torus energy-weighted density, and compute_aiccm2026dev_b_fixed_energy_weighted_overlap_gradient(...) evaluates its analytic AO-centre derivative with the numerical W(g) blocks and lattice held fixed. The scalar is a Lagrangian constraint companion, not a separately additive energy. Both helpers require exact cell indices, Cartesian translations, AO dimension, and block shapes, and the derivative is checked against central differences of the matching scalar using a time-reversal-consistent odd-character conjugate pair whose real-space blocks are individually nonsymmetric. No SCF wrapper is exposed: constructing the stationary B-owned energy-weighted density requires backend, spin, occupation, gauge, and support provenance, while the BvK seam or screened-exchange derivative remains a separate explicit term. The total-gradient API remains fail-closed. D89 supersedes this row’s former terminology and any approach-equivalence premise; its numerical or implementation decision remains historical context.
D81	Partly superseded by D88. Bind every χ-CCM-B gradient component audit and SCF-density fold to the recorded finite torus before adding another derivative term.	The mesh, boundary, descriptor-agreement, and complete-character-net requirements remain valid. Its historical row-vector premise and A_BvK = diag(N) A_system formula were wrong because PeriodicSystem.lattice stores vectors as columns; D88 replaces that binding with A_BvK = A_system diag(N). The other provenance limits remain: atoms, basis identity, resolved operator cutoffs, and the origin of caller-supplied D or W are unattested; stresses and cell derivatives are outside the contract; total gradients still fail closed.
D82	Treat two-electron numerical-support convergence as a separate reportability requirement for active 3D χ-CCM-B backends.	The MgO split audit in 51e3b250 proves that the four-center BIPOLE short-range ket-image traversal needs a smeared-kernel internal pad even when the physical 15/15-bohr density/nuclear supports are coherent. M4a established the explicit absolute-radius oracle; M4b added the separation-aware QQR bound and all pair-resolved padded compositions; M5 makes sr_image_precision=1e-6 the default for every erfc SR build, derives cutoff_bohr + bipole_sr_image_extent(...), enables range screening, and forwards the policy through all four drivers and unrestricted spin recursion. Historical unpadded four-center records are therefore revision-bound. A reportable producer must record the resolved precision or absolute radius rather than infer support from the physical cutoff alone. Restricted semilocal four-center RKS remains on the exact-FT Hartree default in this merge, so its dense-core reciprocal-tail warning and converged reciprocal-tail requirement remain; retiring that default in favor of repaired SR+LR is a separate decision. HSE’s dedicated screened \(K_{\mathrm{erfc}}\) traversal is owned by a separate workstream and is not attested by M5. RI and RIJCOSX do not traverse BIPOLE and retain their distinct default-RSGDF-KE=200 high-G fitting limitation from 2355f52e and tests/test_rsgdf_dense_mesh_tail.py. These are numerical realization defects, not new gauges, Coulomb kernels, or Γ/χ theory differences.
D83	Record whether the declared exchange-q=0 convention is active in the actual operator.	exchange_q0="bvk-ewald" names the finite-torus family convention, while the new exchange_q0_applicability records active only when the actual operator has a nonzero full-range exact-exchange arm. RHF, UHF, and supported global hybrids such as PBE0 are active; pure functionals and HSE06 are inactive. HSE06 instead carries finite short-range K_erfc exchange with no singular q=0 seam. The live value is derived from the shared periodic exchange assembly, not a functional-name table. The fixed benchmark route registry independently declares the expected value for each route, and audit_b.py plus compare_b.py reject missing or contradictory applicability before a record can enter a table or real-Gamma control. This prevents a convention label from outrunning the operator without inventing another theory or Coulomb kernel.
D84	Render an absent Γ/χ comparison as not-defined, never as a blank beside an ok χ record.	D89 retains the explicit gamma_ccm_chi_ccm_approach_comparison_status="not-defined" field and empties the approach route map. The table and CSV no longer expose an unavailable Γ route, Γ energy, or χ-minus-Γ field. A separate real_gamma_control_status and explicitly named character-minus-real-Gamma value describe the neutral-torus Fourier control when its complete contract passes. The χ calculation status remains separate and is not a comparison verdict; the comparator defines no pass threshold.
D85	Bind the future stationary χ-CCM energy-weighted density to the final variational Fock, occupied space, and complete numerical realization before assembling D80 into a Pulay term.	For each character and spin, construct Lambda = C_occ^H F_var C_occ from the rebuilt physical, unmixed, unshifted final Fock and define restricted W=2 C_occ Lambda C_occ^H or unrestricted W=sum_sigma C_occ,sigma Lambda_sigma C_occ,sigma^H. This is covariant under occupied rotations and avoids relying on possibly stale stored canonical eigenvalues. Version 1 remains zero-temperature and integer-occupation only. The binding must attest the structure, basis/AO order, finite torus, retained-space projectors, density/orbital/occupation/Fock/W digests, resolved one- and two-electron support, exchange assembly, XC grid where applicable, and backend variational closure. The active BvK seam and screened exchange enter F_var and therefore W, but their explicit fixed-density nuclear-coordinate derivatives remain separate terms. Each approach binds its own stationary state to a construction-specific contract. Within one specified block-circulant Hamiltonian, character and real-Gamma forms may be mapped by the finite Fourier transform; that internal representation map does not identify the Γ-CCM and χ-CCM constructions. Total gradients remain fail-closed.
D86	Define the existing χ-CCM-B Fock-mixing diagnostic as the executed effective previous-Fock weight, while scf_options.fock_mixing remains the requested input.	Four-center RKS/UKS can resolve requested fock_mixing=0.0 to an executed 0.30 when DIIS is disabled. The earlier B diagnostic copied the request and therefore understated the accelerator that the shared driver actually used. AICCM2026DevBDiagnostics.fock_mixing and fleet convergence_diagnostics.fock_mixing now carry the executed value; the input record remains unchanged. This corrects provenance only and changes neither the SCF algorithm, energy, nor finite Hamiltonian. Pre-D86 DIIS-off four-center KS records remain useful but are not convergence-fingerprint-complete. Comparator v2 remains unchanged and incomplete. D89 supersedes this row’s former terminology and any approach-equivalence premise; its numerical or implementation decision remains historical context.
D87	Give every χ-CCM-B direct SCF runner one explicit Fock-mixing override rule, and fail closed where the selected route cannot execute the resolved request without changing operators.	A non-None fock_mixing= keyword overrides options.fock_mixing; otherwise the options value is used. The resolved request is validated in [0, 1) without rewriting the caller’s options.fock_mixing and is forwarded through all four four_center BIPOLE drivers, including both phases of unrestricted spin schedules, and multi-cell fitted RHF/RKS paths. Three-dimensional Gamma-only RI RHF accepts resolved zero but rejects nonzero: the shared dispatcher could execute mixing there only by substituting its legacy cutoff-selected Gamma GDF exchange fallback for the declared pair-resolved exxdiv="ewald" operator. The other one-cell fitted restrictions remain unchanged. RI and RIJCOSX UHF/UKS still have no previous-Fock mixing loop, so a nonzero resolved request raises NotImplementedError rather than being accepted and ignored; zero remains valid. The result and AICCM2026DevBDiagnostics.fock_mixing continue to record the executed backend-resolved value under D86, so a requested zero can still execute as 0.30 for DIIS-off four-center KS. On supported execution routes this repairs input plumbing and changes which existing convergence accelerator a caller selects, not the finite Hamiltonian or backend mixing formula. The Gamma explicit-zero correction deliberately restores the declared operator instead of preserving the old route-selection bug. The closed-shell fleet uses the options field and is unchanged. Successful pre-D87 direct calls with differing keyword/options values, plus fitted RI/RIJCOSX UHF/UKS calls with a nonzero options-only request, are not request-fingerprint-complete. Pre-D87 Gamma-only RI RHF calls where either input source was nonzero, including an explicit-zero keyword over nonzero options, followed the legacy operator and are not χ-CCM-B results. The common D72 guard now precedes all backend-specific Gamma and mixing guards, closing the 1D one-cell RI-RHF escape; any value from that route is invalid and unreportable. The lower-dimensional absolute-energy fail-close and analytic-total-gradient fail-close remain in force. D89 supersedes this row’s former terminology and any approach-equivalence premise; its numerical or implementation decision remains historical context.
D88	Repair χ-CCM-B lattice algebra and shared periodic fingerprints to the authoritative column-vector convention.	PeriodicSystem.lattice stores direct-lattice vectors as columns, so R_n = A_system n and A_BvK = A_system diag(N); successful B fleet payloads record primitive_lattice_bohr, and new B convention records serialize lattice_vector_convention="columns". This supersedes the false row-lattice premises in D17 and D81 across B torus, localization, symmetry, post-HF, reciprocal-vector, Madelung, probe-charge, and fleet-geometry helpers. The Madelung, probe-charge, and fleet helpers are shared, so the quarantine is not χ-only. For A=[[7,.4,.2],[.3,8,.5],[.1,.6,9]] bohr and N=(2,3,1), the corrected positive code convention gives xi_M=0.138352993811598; the pre-D88 fitted helper gave 0.143621616230995, while the pre-D88 four-center probe gave 0.138913224426180. The fitted error would overbind a two-electron RHF seam by 5.268622 mHa/cell. All affected pre-D88 Γ-CCM and χ-CCM records must be rerun under the fingerprint rule because no missing lattice-semantics field is inferred or retrofitted. A symmetric lattice that commutes with diag(mesh) is numerically outside this defect class, but its old record is not newly attested. The shared builders for graphene, mgo-slab, ice-ih, co2-dryice, and sio2-quartz require fresh Γ and χ fingerprints. Ordinary pre-D88 periodic GDF exact-exchange and BIPOLE J/K records for affected lattice/mesh combinations also require audit and rerun because they traverse the shared helpers. The theory article already uses the column convention correctly: this is a code and fingerprint repair, not a Coulomb-kernel, signed-Madelung, or theory change. The 1D/2D χ-CCM-B absolute-energy and analytic-total-gradient fail-closed policies remain in force. D89 supersedes this row’s former terminology and any approach-equivalence premise; its numerical or implementation decision remains historical context.
D89	Supersede the premise that Γ-CCM and χ-CCM are merely representation labels or are globally unitarily equivalent by name; empty the reportable Γ/χ approach-comparison map.	Γ-CCM and χ-CCM are distinct CCM approaches. Γ-CCM uses the union-and-weight/Wigner–Seitz integral-weighting construction; χ-CCM uses the finite-translation-group character construction. They are compared at a declared common exchange-q=0 convention. Their distinction is not a choice of Coulomb kernels, and equality for a specified operator/route is evidence to establish, not a naming premise. The current aiccm-hf-direct versus B rhf-ri pair is only a neutral-torus Γ-supercell/character representation control and is not evidence for the union-and-weight Γ-CCM approach, so no route is currently mapped to a reportable Γ/χ approach delta. This does not disturb the exact finite Fourier equivalence between character and real-Gamma representations of the same χ-defined finite Hamiltonian. B convention records use ccm_approach="chi-ccm", ccm_construction="finite-translation-group-character", and evaluation_representation="gamma-centred-character-mesh"; no Γ-CCM identity is assigned to the real-Gamma control. The bare gamma selector belongs to Γ-CCM; neutral fitted-torus controls use the explicit neutral-bloch/gdf and real-gamma names. Pre-D89 records are not numerically retracted solely for lacking these fields, but cannot support construction-comparison claims. D89 supersedes the terminology and approach-equivalence clauses in D73–D88 where present and in related prose while leaving their numerical, provenance, fail-closed, and implementation decisions in force.
D90	Classify each route by an explicitly bound construction, not by namespace ownership, evaluation representation, or inherited solver ancestry.	A-line ownership, real-Gamma evaluation, and reuse of an existing post-HF solver do not confer union-and-weight Γ-CCM identity. The mixed-boundary implementation in lowd_four_center.py and lowd_scf.py therefore remains an A-line wire construction/control until its complete Hamiltonian is derived from and gated against the union-and-weight/Wigner–Seitz map. Neutral-only UCCSD and DLPNO routes remain neutral fitted-torus controls unless their complete Hamiltonian and reference contracts are separately bound to an approach; solver ancestry cannot fill that gap. This classification changes no equations, APIs, numerical results, or route availability. Every 1D/2D χ-CCM-B SCF backend remains fail-closed, and no A-line wire result may be substituted for B.
D91	Define the acceptance contract for a future immutable deployment-bundle attestation when clean-checkout identity is structurally unavailable.	A reportable bundle-attested row would have to bind the immutable artifact bytes to a full source SHA proven resolvable on origin/main, record the branch and package version, independently verify the artifact checksum and native-core path SHA256, run the full versioned numerical probe plus the loaded-core canary in the producer process, bind the producer payload and native-library identities, and verify all identity layers again before serialization. It must record a schema-level attestation="bundle"; a reconstructed clean checkout records attestation="git-checkout". Any missing or mismatched layer fails closed. The current B producer, curator, and comparator implement only the D77 clean-checkout attestation and do not yet accept bundle rows. No authoritative immutable-artifact manifest is currently created and no accepted proof binds such a manifest’s full source SHA to origin/main, so no B bundle result is reportable under D91. This future alternative changes only evidence transport: it cannot alter the Hamiltonian, excuse a numerical-input or support contract, retroactively upgrade an existing row, or establish a Γ-CCM/χ-CCM construction comparison.
D92	Expose the fixed-density restricted active BvK exchange-q=0 seam scalar and AO-centre derivative as a separate χ-CCM-B gradient component.	compute_aiccm2026dev_b_fixed_density_restricted_bvk_exchange_seam_energy(...) evaluates -eta/4 sum_q w_q Tr[D(q) S(q) D(q) S(q)], and the matching gradient helper evaluates -eta/2 sum_q w_q Tr[D(q) S(q) D(q) dS(q)] by inverse-transforming eta D(q) S(q) D(q)/2 onto the overlap support and using the native overlap derivative. The API requires an active restricted 3D result, the complete unreduced uniform unshifted character net, finite Hermitian and time-reversal-consistent spin-summed density blocks, and a positive finite explicit operator coefficient eta. The coefficient is not inferred from binary applicability. D95 later records the route-resolved c_full, but current results still do not bind the numeric eta, caller density, BvK self-potential, basis, or overlap support. The positive code Madelung coefficient maps to a theory convention with signed self-potential xi_N < 0 as eta = -xi_N for RHF and eta = -c_full xi_N for a validated positive global-hybrid fraction; negative full-range fractions are outside this first component contract. Inactive pure/HSE records and unrestricted records fail closed on this restricted pair. An odd three-character skew-cell RHF projector pins the sign, factor of two, transform orientation, eta linearity, translational sum, and analytic derivative against central differences. This is a fixed-input derivation audit only: the caller’s density, eta, basis identity, and resolved overlap support are not bound to the SCF result. D94 later adds a separate unrestricted pair; screened-exchange derivatives, stationary response, and the total χ gradient remain open.
D93	Enforce D82 with a route-specific vibeqc.aiccm2026dev-b.two-electron-support/v1 fleet attestation.	Successful and non-converged fleet records must carry an exact support payload. Current four-center RHF, PBE, and PBE0 rows qualify only when the producer preserves the executed low-level pbc-bipole backend and records the exact M5 sr_image_precision=1e-6 policy, electronic and nuclear cutoffs, and a finite resolved absolute sr_image_extent_bohr strictly beyond the electronic cutoff. The nested cutoffs must equal the independent direct_lattice_cutoffs serialization. This consumes the shared M4b/M5 QQR-padded erfc implementation; it does not duplicate BIPOLE. Pure four-center RKS has used the same padded SR+LR default since the exact-FT retirement, and HSE padding now exists in the shared direct route, correcting the historical status in D82. HSE remains outside the fleet and still needs route-specific quantitative validation. RI, RIJCOSX, MDF, and post-HF records serialize their preserved low-level backend plus active base support but remain not-qualified: no accepted high-G RSGDF tail contract, COSX exchange-domain contract, MDF contract, or correlation-factor support contract exists. audit_b.py and the comparison CLI independently reject every missing, malformed, internally contradictory, route-inconsistent, or not-qualified quantitative row; unsupported and error records remain explicit failure evidence and need no successful-support claim. Pre-M5 unpadded records and pre-2fd23eff symmetry-enabled pair-domain records remain revision-bound. This gate concerns numerical realization and reportability, not a new gauge, Coulomb kernel, or Γ-CCM/χ-CCM construction distinction.
D94	Expose the fixed-density unrestricted active BvK exchange-q=0 seam scalar and AO-centre derivative as a separate χ-CCM-B gradient component.	compute_aiccm2026dev_b_fixed_density_unrestricted_bvk_exchange_seam_energy(...) evaluates -eta/2 sum_q w_q sum_s Tr[D_s(q) S(q) D_s(q) S(q)], and the matching gradient helper evaluates -eta sum_q w_q sum_s Tr[D_s(q) S(q) D_s(q) dS(q)] by inverse-transforming M(q)=eta[D_alpha(q) S(q) D_alpha(q) + D_beta(q) S(q) D_beta(q)] onto the overlap support. The separate spin contraction forbids spurious alpha-beta exchange; setting D_alpha=D_beta=D/2 reduces the scalar, derivative, and inverse-transformed weight exactly to D92. The API requires an active 3D UHF result or a nonempty UKS/<functional> result, the complete unreduced uniform unshifted character net, independently finite, Hermitian, and time-reversal-consistent alpha and beta density blocks, and a positive finite explicit eta; a zero beta density is valid. Applicability proves only that the route resolves a nonzero full-range exact-exchange arm. D95 later records that arm’s fraction, but does not bind the caller’s eta or remaining state/support inputs, so eta remains explicit. This is a fixed-input derivation audit only: the supplied spin densities, eta, basis identity, and resolved overlap support are not bound to the SCF result. No SCF wrapper, D85 stationary-state binding, screened-exchange derivative, density or orbital response, RI/RIJCOSX three-center or metric response, or total χ gradient is exposed.
D95	Record the route-resolved exact-exchange assembly in a B-owned result descriptor.	AICCM2026DevBExactExchangeAssembly records finite c_full, c_sr, and the physical omega_screen_bohr_inv obtained from the shared live periodic exchange resolver, plus fixed resolver="vibeqc.periodic_screened_exchange.resolve_periodic_exchange" provenance, and is owned by both B diagnostics and the result convenience surface. RHF/UHF records are (1,0,0), pure DFT records are (0,0,0), supported global hybrids carry a nonzero c_full with no screened arm, and HSE-type records carry c_full=0, c_sr>0, and omega_screen_bohr_inv>0. D83 applicability must be active exactly when c_full is nonzero. Fleet JSON serializes the exact object as top-level exact_exchange_assembly, beside rather than inside finite_torus_convention, because the declared exchange-q=0 family and the route-resolved coefficients are different facts. This closes one coefficient-provenance prerequisite for D85 and screened-exchange derivation. It is not an independent attestation that the low-level backend applied the operator, does not qualify numerical support, does not change the Hamiltonian, and does not expose an SCF-bound seam, screened-exchange derivative, or total gradient. It also supplies no Γ-CCM/χ-CCM equivalence evidence: Γ-CCM remains the union-and-weight/Wigner–Seitz construction and χ-CCM remains the finite-translation-group character construction under any declared common exchange-q=0 convention.
D96	Make the D95 exact-exchange assembly an independently validated fleet acceptance contract.	b_routes.py owns an exact four-field stored-record validator and a route-registry oracle independent of the producer’s live resolver. Successful and non-converged RHF and post-HF rows require (c_full,c_sr,omega)=(1,0,0), PBE rows (0,0,0), and PBE0 rows (0.25,0,0), with the fixed D95 resolver string; booleans, non-finite values, missing or extra keys, and route contradictions fail closed. The route oracle also requires D83 applicability to be active exactly when its expected c_full is nonzero. audit_b.py reports the precise descriptor failure and compare_b.py refuses the row before rendering energies or controls. Unsupported and error rows remain failure evidence and need no successful exact-exchange claim. This validates producer metadata against an independent fleet declaration; it does not attest low-level operator action, qualify numerical support, change a Hamiltonian, or establish a Γ-CCM/χ-CCM approach comparison.
D97	Fail closed on every nonzero unrestricted χ-CCM-B level-shift request until one spin-projector operator is implemented and parity-tested across all backends.	For a restricted density (D=2P), the virtual-space shift is (F_b=F+bS-(b/2)SDS). For an unrestricted spin projector (P_\sigma), the matching operator is (F^\sigma_b=F^\sigma+bS-bSP_\sigma S). The current four-center UHF/UKS loop instead applies the restricted /2 coefficient to (P_\sigma), while the fitted multi-k UHF/UKS loop does not execute the requested shift. Accepting either behavior would misstate the convergence path and can select a different stationary basin. The B UHF and UKS entry points now reject any nonzero static value or schedule entry before backend dispatch; zero, an empty schedule, and an all-zero schedule remain valid. The public run_periodic_job(..., level_shift=...) surface forwards its resolved request into the B options object, so it cannot silently discard the value before that guard. D72 runs first, so no level-shift error can expose a 1D/2D energy. Restricted RHF/RKS driver semantics were otherwise unchanged at this milestone; D107 later closes the Gamma-only fitted RHF exception. This gate concerns convergence-control execution, not a new finite Hamiltonian, Coulomb kernel, or Γ-CCM/χ-CCM construction claim.
D98	Version the exact-exchange assembly descriptor and bind its screened-branch label to executed BIPOLE evidence.	AICCM2026DevBExactExchangeAssembly now carries schema="vibeqc.aiccm2026dev-b.exact-exchange-assembly/v1", the D95 resolver and coefficients, screened_exchange_applicability, and screened_exchange_assembly. This is the first formally versioned nested schema; the earlier D95/D96 four-field payload is historical and fails the current exact-key fleet gate rather than being inferred or backfilled. Screened applicability is active exactly when c_sr is nonzero and is independent of D83, which records whether the full-range q=0 seam is active from c_full. Inactive screened routes require not-applicable; the schema recognizes short-range-direct and full-range-minus-long-range, but current χ-CCM-B can emit only short-range-direct. The four-center RKS/UKS K-erfc branch emits a versioned execution value only after the direct screened kernel has been folded and contracted. The B wrapper requires that value to match the live resolver coefficient and physical omega; missing, stray, or contradictory evidence fails before diagnostics attach. The shared corrected-gauge route can still record exchange_ewald_split=True and exchange_exxdiv="ewald" when c_full=0; those selector labels do not claim that a full-range exchange seam executed, so D83 remains derived from c_full rather than raw route flags. RI and RIJCOSX remain fail-closed for every range-separated functional. All current fleet routes have c_sr=0 and independently require screened inactive/not-applicable. The descriptor is also preserved in B band metadata, QVF convention payload v2, and scalar .system run fields. D98 adds provenance and an executed-branch guard, not a new Hamiltonian, screened-exchange derivative, HSE fleet route, numerical-support qualification, or Γ-CCM/χ-CCM construction identity claim.
D99	Pin the shared 3D Ewald nuclear assembly and inherited fitted-support guards at the χ-CCM-B selector.	Since shared commit ddbe859d1, every supported fitted 3D χ-CCM-B path, including the available Gamma-only paths and all multi-k restricted and open-shell dispatch, uses ewald_nuclear_repulsion rather than nuclear_repulsion_per_cell. The routing and same-helper producer check remain valid, but D102 withdraws the former convergence and causality claims after the shifted-pair cutoff defect was identified. Since 6ce142339, compact dense-core MDF systems in the MgO/STO-3G class fail closed through the B selector. This does not narrow the separately validated vacuum-padded MDF envelope, but D93 still leaves all fitted rows not-qualified. Commit ad96a2f63 gives B the bounded shared-q auxiliary Fourier-transform cache as a bit-identical memory/performance inheritance. Every fitted RHF/RKS/UHF/UKS dispatch also pins ibz_native=False and compute_gradient=False, preserving the complete unreduced character mesh and total-gradient fail-close against future generic defaults. The run_ccm_rhf_gdf comparison producer is explicitly a neutral fitted-torus Bloch/GDF representation control, not Γ-CCM production, and rejects a mismatch between its executed nuclear scalar and a separate call to the same shared Ewald helper. D99 changes no construction, Coulomb convention, D83 applicability, D88 lattice binding, or D98 exchange evidence. All 1D/2D SCF and all analytic total-gradient routes remain fail-closed. Γ-CCM remains the union-and-weight/Wigner–Seitz construction and χ-CCM the finite-translation-group character construction.
D100	Evaluate χ-CCM-B localization projector diagnostics from native low-rank identities instead of materialized AO projectors.	For canonical and localized occupied coefficient matrices C0 and C1, the density-invariance norm is obtained from their occupied-space Gram matrices, the one-particle energy difference from Tr(C^H F C), and each translation-projector norm from the Gram matrix between C1 and its translated row permutation. Near exact invariance, where subtracting Gram norms would lose relative precision, the native kernel streams the AO-pair projector difference without storing it. It therefore needs only O(n_AO n_occ + n_occ^2) scratch instead of two O(n_AO^2) complex projectors plus dense translation and matrix-product temporaries. The former NumPy projector formula remains a private regression oracle, with deliberately nonunitary complex inputs pinning all three nonzero diagnostics. This is an exact diagnostic rewrite: it changes no localized coefficients, objective, Hamiltonian, finite-torus construction, PNO/domain semantics, or 3D-only support boundary.
D101	Add a dedicated D77-only high-level χ-CCM-B route-control producer for the pinned 1D/2D/3D campaign without admitting an RI absolute energy.	aiccm-2026/run_case_cmp_b.py owns schema vibeqc.aiccm2026dev-b.campaign-1d2d3d/v1 and calls only run_periodic_job(..., method="RHF", functional=None, jk_method="aiccm2026dev-b", aiccm_backend="ri"). The chain, monolayer, and crystal labels all remain declared dim=3; their exact lattices, atoms, meshes, STO-3G/default auxiliary basis, RSGDF KE=200, zero smearing, explicit static zero damping, disabled dynamic damping, zero level shift, HCORE guess, DIIS settings, tolerances, and requested/executed zero Fock mixing are bound and rechecked. The producer audits the complete character-residue product, Cartesian reciprocal consistency, D83/D88 convention and BvK lattice, route-resolved exchange assembly, a separate call to the same shared Ewald nuclear helper, total/electronic/nuclear assembly, and the D93 support payload. A contract-valid nonquantitative System 3D JSON from the exact same stable D77 producer identity is required by SHA256 and queue/attestation receipt before either embedded-object case can run. The source SHA must be exact current origin/main, include the required repair ancestors, and bind the tracked producer, probe, test-set, route-registry, and launcher bytes both before and after SCF. Bundle provenance is rejected because the normative D91 bundle contract has no transport/producer/auditor implementation. status="ok" means only that execution and the internal contract audit succeeded; every such record also carries evidence_role="route-plumbing-diagnostic", quantitative_status="not-qualified", and comparison_status="no-gamma-chi-construction-comparison-defined". The campaign JSON contains no absolute energy. The separate audit_cmp_b.py validates that contract without rendering energy; child audits require the exact fetched 3D JSON so the parent-file SHA and identifiers can be recomputed. The filename is excluded from generic fleet/comparison globs. D101 defines no v2 comparison_input or comparison_contract, no paired representation result, no Γ/χ approach map, and no construction coincidence claim.
D102	Historically quarantine the shared 3D Ewald nuclear scalar until the shifted-pair cutoff defect is repaired and rerun.	Incoming a8b9ac2f8 records that cpp/src/ewald.cpp first enumerates translations by the unshifted norm and only then filters by the physical shifted pair distance. A translation outside the first sphere can therefore move inside the second, so finite-cutoff nuclear sums can omit valid images; the MgO 18-bohr reproducer differs from its 80-bohr control by about 2.1e-5 Ha and has a spurious displacement slope. This withdraws D99’s former convergence and single-cause language. Every completed quantitative-status B row from this interval carries the exact five-key vibeqc.aiccm2026dev-b.ewald-shifted-pair-support/v1 object with keys schema, qualification, reason, implementation, and repair_commit: qualification="not-qualified", a nonempty reason, implementation="unshifted-radius-preselection-before-shifted-pair-filter", and repair_commit=null. Version 1 has no qualified state and remains permanently quarantined. The D101 nuclear equality compares two calls to the same helper, so it proves routing and assembly only; D101 remains admissible solely as an energy-free not-qualified diagnostic. D104 supersedes the blanket hold only for fresh exact-v2 records. The defect is in a shared numerical realization, not a new Coulomb kernel or a Γ-CCM/χ-CCM construction distinction.
D103	Bind corrected-gauge direct overlap-fold support independently of D93 and fail closed on unqualified fleet evidence.	Shared commit 9633ee6bc stops RHF/RKS/UHF/UKS before the first BIPOLE Fock build when the measured overlap-fold drift exceeds 1e-2; the χ selector inherits that stop without a bypass. The exact diagnostic is (\delta_S=\max_{\mathbf{k}\in\mathcal K,\mu\nu}
D104	Bind the pair-complete shared 3D Ewald repair to exact per-record producer and numerical evidence.	Shared repair e578b86c00268a172b651cae29c7845836e31e17 enumerates real-space pairs from the centered source-observer displacement with exact interplanar bounds. The MgO point-charge canary mgo-point-charges-basis-shift-37a1/c18 compares an 18-bohr sum before and after shifting the oxygen basis charge by 37 a1; the repaired core gives zero difference against a 1e-10 Ha tolerance, while the stale core differs by about 15.08 Ha. A supported producer runs this canary before SCF and stops without assembling an absolute energy if either the repair ancestry or canary fails. It caches that same-process result, finalizes D77 provenance after calculation, and emits exact vibeqc.aiccm2026dev-b.ewald-shifted-pair-support/v2 evidence binding the implementation label, repair SHA, full producer commit, core build ID, probe-attestation ID, verified ancestry, and exact canary payload. Audit and comparison cross-bind all three identities to finalized provenance and the nested probe attestation. Old v1 rows are never upgraded. Fresh D77-clean direct records may clear this shared-Ewald component, but D93, D98, and D103 remain independent. Fitted, COSX, MDF, and post-HF rows remain limited by their own D93 support contracts. run_case_cmp.py emits v2 only for its neutral Bloch/GDF same-helper control and always keeps quantitative_status="not-qualified"; it is not the mapped real-Gamma control. The mapped A-owned aiccm-hf-direct producer currently emits no v2, so that optional comparison remains unavailable. Bundle deployments cannot qualify D104 until the separate D91 ancestry and immutable-artifact transport exists.
D105	Pin every χ-CCM-B four_center SCF dispatch to use_multipole_far_field=False while the shared quartet path is fail-closed.	D93 attests the direct M5 image domain, not quartet activation, multipole order, penetration dispatch, or approximation error. Commit 06e841c2f made a public true request reach the infrastructure builder as false, so historical exact-versus-far-field tests could pass without exercising the prototype. The shared BIPOLE drivers now default to false and reject explicit true before setup because the two-translation prototype does not preserve the exact three-translation Fock domain. χ retains its explicit false pin for RHF, RKS, UHF, and UKS so its numerical realization does not depend on a mutable shared default. Direct χ records produced while the unrecorded default could select the prototype are revision-bound. Any future activation requires a proved periodic-domain identity, versioned executed-path evidence, and matched-support quantitative validation. This is a numerical-realization guard within the declared 3D Ewald convention, not a different Coulomb kernel or a Γ-CCM/χ-CCM construction distinction. The fitted backends, lower-dimensional and total-gradient fail-closed policies, and D93/D98/D103/D104 requirements are unchanged.
D106	Transport an explicit high-G RSGDF tail through every fitted χ-CCM-B SCF route without treating transport as D93 qualification.	Shared commit 017c10bf4 makes a requested tail reach the cached-Lpq Hartree path for multi-k pure KS instead of being accepted and ignored. The χ RHF, RKS, UHF, and UKS selectors now accept rsgdf_tail_ke_cutoff only for RI or RIJCOSX with gdf_method="rsgdf", require a positive finite base cutoff and a finite tail strictly above it, forward the exact tail value to the shared fitted driver, and record it as aiccm_resolved_rsgdf_tail_ke_cutoff. Four-center and MDF combinations fail before SCF. The shared Gamma RHF driver otherwise interprets None as an automatic dense-core production tail. A Gamma-only χ RHF/RI request now fails before SCF whenever that resolver would extend the cutoff strictly above the base, so a successful null B field means that no complementary tail executed; an automatic value equal to an already sufficient base is normalized as inactive. The caller must make an extended cutoff explicit or use a nontrivial character mesh. Affected pre-D106 Gamma fitted and post-HF v1 records are revision-bound. This is diagnostic selector plumbing only: the D93 v1 fleet producers continue to require and serialize a null tail, every fitted and post-HF row remains not-qualified, and no tail result becomes reportable until a versioned B-owned convergence and support attestation supersedes D93. The complete character mesh, ibz_native=False, compute_gradient=False, 3D-only SCF boundary, and total-gradient fail-close are unchanged.
D107	Fail closed when restricted Gamma-only RI level shifting would change or bypass the declared χ fitted operator.	A (1,1,1) χ RHF/RI request normally enters the compensated PBC-GDF Gamma path with the declared periodic seam. A nonzero static level_shift excludes that path and sends the request to the legacy cutoff-selected Gamma driver without the selected RSGDF/MDF method, cutoff, tail, or matched exchange seam; a zero static value with a nonzero level_shift_schedule enters the PBC-GDF path but the schedule is not executed. Both cases misstate the requested convergence control, and the static case can replace the finite Hamiltonian while later χ metadata still reports bvk-ewald. The B RHF entry point now rejects either nonzero source before fitted backend dispatch. Zero and all-zero schedules remain valid. True multi-character fitted routes retain static and scheduled shifting, while four-center retains static shifting only with an empty schedule under D108. Previous-Fock mixing is checked first, D72 remains the first lower-dimensional failure, and Gamma post-HF inherits the protected RHF reference. A pre-D107 Gamma RI record with a nonzero static shift is not a declared χ result; a record with either a nonzero static or scheduled shift is request-fingerprint-invalid and revision-bound. This is an operator-identity guard, not a new Coulomb kernel or a Γ-CCM/χ-CCM construction claim.
D108	Fail closed on every nonempty restricted four-center options-level schedule until χ explicitly transports and verifies the BIPOLE schedule object.	The restricted BIPOLE RHF/RKS drivers consume only their separate LevelShiftSchedule argument, while the χ four-center wrappers pass the options object without lowering options.level_shift_schedule into that argument. The SCF therefore ignored a requested schedule even though later diagnostics could preserve the request. A nonempty schedule also supersedes the static shift under the public contract, so accepting an all-zero schedule beside a nonzero static value would incorrectly execute the static value. The χ RHF and RKS entry points now validate the options-level entries and reject every nonempty schedule before four-center backend dispatch. Static options.level_shift remains available with an empty schedule. True multi-character fitted restricted routes continue to consume both static and scheduled shifts. D72 retains first failure precedence. Pre-D108 restricted four-center records made with a nonempty schedule are request-fingerprint-invalid and revision-bound; this does not assert that their underlying static/default four-center Hamiltonian changed. The fail-close changes no finite Hamiltonian, Coulomb convention, Γ-CCM/χ-CCM construction distinction, or numerical-support qualification.
D109	Fail closed on every active χ-CCM-B quadratic-SCF fallback request until the selected backend executes and verifies it.	PeriodicRHFOptions and PeriodicKSOptions expose quadratic_fallback_iter, quadratic_fallback_shift, and quadratic_fallback_max_step, and the B campaign producer previously serialized them as ordinary SCF controls. None of the χ four-center RHF/RKS/UHF/UKS loops or fitted GDF/COSX loops reads those fields or performs the C1c orbital-rotation update. A positive activation iteration was therefore accepted without backend support or attestation on all three backends. The four χ entry points now require a non-negative integer activation and reject every positive value before backend SCF; zero remains the inactive supported setting, and its shift and step fields stay dormant. Existing route guards retain precedence: D72 reports the missing lower-dimensional Hamiltonian first, D107 still checks Gamma-RI previous-Fock mixing and level shifting first, and D108 still rejects a restricted four-center schedule first. Canonical and local closed-shell post-HF inherit D109 through their χ RHF reference. Pre-D109 3D ok/not_converged SCF or derived post-HF records that accepted a positive activation are conservatively request-fingerprint-invalid and revision-bound because the selected backend neither supported nor attested that conditional request. This quarantine does not show that a quadratic step was reached or that the energy changed; only a run with iterations > quadratic_fallback_iter definitively crossed the intended trigger. Unsupported/error records remain valid failure evidence, and nondefault shift/step values with activation zero remain valid and dormant. The guard changes no finite Hamiltonian, Coulomb convention, Γ-CCM/χ-CCM construction distinction, numerical-support qualification, or analytic-gradient status.
D110	Lower the restricted four-center static level-shift warm-up into the existing BIPOLE schedule and record the resolved executed length.	With an empty explicit schedule, the χ RHF/RKS wrapper formerly passed only options.level_shift to BIPOLE. BIPOLE therefore kept a nonzero shift active persistently even when level_shift_warmup_cycles=-1 or a positive integer requested its release, while χ diagnostics copied the raw request. The wrapper now validates a finite non-negative static shift. When that shift is active, the warm-up must be an integer greater than or equal to zero or -1 for auto. Auto resolves to at most five shifted startup cycles, a positive request is capped to leave one unshifted tail cycle, and the wrapper supplies LevelShiftSchedule([b] * resolved + [0.0]) to BIPOLE. An active auto or positive warm-up requires max_iter >= 2; a smaller budget fails before SCF because no shifted startup plus unshifted tail can be represented truthfully. Explicit warm-up zero keeps the supported persistent static-shift mode, including a one-cycle budget. A zero static shift leaves the modifier dormant and uninterpreted. API options.level_shift_warmup_cycles and campaign scf_options.level_shift_warmup retain the request, while AICCM2026DevBDiagnostics.level_shift_warmup_cycles and campaign convergence diagnostics record the executed effective length. With an empty schedule, diagnostic zero means persistent when the static shift is nonzero and inactive when it is zero. On a fitted route with a nonempty explicit schedule, zero instead means that the warm-up modifier was superseded; the caller’s options-level schedule remains the authoritative request. Inactive unrestricted routes likewise record executed warm-up zero instead of raw default -1. D108 still rejects every nonempty options-level four-center schedule before this resolver, D72 remains first, and D109 remains later. Fitted restricted schedule execution and D97 unrestricted failures are unchanged. Pre-D110 declared-3D restricted four-center RHF/RKS ok or not_converged records with a nonzero static shift, an empty explicit schedule, and a requested auto or positive warm-up are request-fingerprint-invalid and revision-bound: they executed a persistent shift but recorded a release request. Only a trajectory extending beyond the resolved warm-up proves that the intended release point was crossed, so this quarantine alone does not prove an energy change. Error/unsupported records, zero-shift dormant modifiers, and explicit persistent warm-up zero remain valid. This convergence-control repair changes no finite Hamiltonian, Coulomb convention, distinct Γ-CCM/χ-CCM construction, numerical-support qualification, or analytic-gradient status.
D111	Retain only the home-auxiliary representative of the translation-covariant real-torus RI factor and reconstruct its logical auxiliary orbit during AO-to-MO transformation.	With a complete cyclic translation group, its dual character mesh, and the common full primitive-auxiliary frame enforced by canonical_auxiliary_basis=True, the exact inverse transform satisfies B[P,T;R,S] = H[P;R-T,S-T] with H[P;R,S] = B[P,0;R,S]. Storing every auxiliary translation therefore repeated the same AO data N_c times. The local-correlation reference now retains H with shape (A, N_c M, N_c M) instead of the dense logical factor (N_c A, N_c M, N_c M), reducing retained real AO-factor memory from 8 A N_c^3 M^2 to 8 A N_c^2 M^2 bytes. A native circulant transform applies the corresponding C[R+T] coefficient shift and still returns the full logical (N_c A, n_left, n_right) MO factor expected by every restricted and unrestricted solver. The native home builder rejects incomplete translations, nondual or duplicate characters, nonfinite or out-of-range character coordinates, nonpositive meshes, and overflowing mesh products. Reduced q-dependent auxiliary frames are outside this contract. The adapter exposes explicit home storage and logical ranks, not a shape-misleading .B, .three_center, or allocated identity metric; the complete-space MP2 audit now consumes the adapter transform directly. Even, odd, and multi-axis real/complex oracles pin the sign, conjugation, storage ratio, and dense-factor parity. Multi-cell restricted MP2/CCSD(T) and one-cell unrestricted UMP2/UCCSD(T) exact-limit sentinels preserve their energies; the translated native transform itself is spin-independent and pinned on all three synthetic meshes. This is an exact representation and setup-memory change. The N_c^2 pair cache, full logical MO outputs, all-pair/all-triple correlated contractions, Hamiltonian, local approximations, numerical-support status, lower-dimensional fail-close, and analytic-gradient status are unchanged; no reduced-scaling correlation claim follows.

| D112 | Expose a fixed-input restricted energy-weighted-density algebra audit on the exact D80 overlap support, without calling it stationary SCF binding. | compute_aiccm2026dev_b_fixed_input_restricted_energy_weighted_density_lattice(...) accepts explicit character-resolved overlap blocks, occupied coefficients, and a candidate variational Fock. It requires a 3D restricted RHF/RKS χ result, the complete unreduced uniform dual character net with bounded exact-integer labels, agreement within consistency_tolerance between the supplied overlap and the Bloch sum of the caller’s lattice_options, finite Hermitian overlap and Fock blocks, common-rank occupied C_occ^H S C_occ = I, and time-reversal-consistent overlap, Fock, occupied projector, and output. It evaluates Lambda(q)=C_occ(q)^H F(q) C_occ(q) and W(q)=2 C_occ(q) Lambda(q) C_occ(q)^H, then applies W(g)=sum_q w_q exp(-2 pi i q.g) W(q) onto the requested overlap cell list with fail-closed nonfinite-algebra and imaginary-residue guards. The algebra is occupied-unitary invariant and, for D=2 C_occ C_occ^H, equals W=D F D/2. Even, odd, and multi-axis oracles pin the Fourier orientation; a nontrivial occupied rotation pins covariance; and the returned object feeds the D80 scalar and AO-centre derivative in a direct finite-difference test. The helper does not read stored orbital energies, infer occupations, rebuild or attest the final physical Fock, prove stationarity or backend variational closure, bind state or support digests beyond the explicit overlap list, or assemble a total gradient. D113 later supplies the matching fixed-input unrestricted algebra. The active seam composition, screened exchange, RI/RIJCOSX response, XC terms, post-HF response, stationary binding, and total gradients remain open. This changes no finite Hamiltonian, Coulomb convention, lower-dimensional fail-close, or numerical-support qualification. | | D113 | Expose the fixed-input unrestricted energy-weighted-density algebra on the same exact D80 overlap support, with separate spin validation and no stationary-state claim. | compute_aiccm2026dev_b_fixed_input_unrestricted_energy_weighted_density_lattice(...) accepts one explicit overlap stack plus separate alpha/beta occupied coefficients and candidate variational Focks for a 3D UHF or nonempty UKS route. For each spin it evaluates Lambda_s=C_occ,s^H F_s C_occ,s and W_s=C_occ,s Lambda_s C_occ,s^H=D_s F_s D_s, with D_s=C_occ,s C_occ,s^H, then returns the inverse transform of W=W_alpha+W_beta. There is no factor of two in one spin and no cross-spin term. Spin ranks may differ but are independently constant over the character net; either one may be zero, both zero fail closed, and an explicit Fock for a zero-rank spin remains subject to finite, Hermitian, and sewing checks. Overlap orthonormality, occupied projectors, Focks, W_s, and each spin’s inverse-transform imaginary-residue guard are validated separately so defects cannot cancel in the sum. Independent occupied rotations leave each W_s invariant. When C_alpha=C_beta=C and F_alpha=F_beta=F, the result reduces exactly to D112: W=2 C Lambda C^H=D F D/2 for the spin-summed restricted density D. The complete bounded dual net, exact overlap-support match, finite-algebra, inverse-transform orientation, spin-summed imaginary-residue guard, and 3D guards remain those of D112, and the summed output composes directly with D80 at fixed numerical W. This helper does not infer occupations, bind its inputs to stored unrestricted densities or orbitals, rebuild or attest either final physical Fock, prove stationarity or backend variational closure, or assemble a force. D85 binding, explicit seam or screened-exchange derivatives, RI/RIJCOSX and XC derivatives, response, post-HF terms, and total gradients remain open. This changes no finite Hamiltonian, Coulomb convention, lower-dimensional fail-close, or numerical-support qualification. | | D114 | Farm complete restricted four-center direct-ERI output tasks across MPI ranks without partitioning the internal translation sum. | The χ RHF four_center selector now opts into cyclic chi-direct-output-cell scheduling. Each task is one complete caller-declared real-space AO J/K output task, possibly restricted by a symmetry shell mask. The existing native domains kernel receives only that rank’s output indices but retains the identical full padded (c_lambda,c_sigma) domain, density support, masks, and erfc kernel. The surrounding driver leaves the replicated reciprocal long-range Hartree assembly, long-range exchange channels, and BvK q=0 correction unchanged. Complete output tasks are allgathered in canonical cell-key order before incremental-Fock state is updated, so no floating partial-block reduction changes arithmetic. Empty ranks skip the native call because its legacy empty subset means all cells. The scheduling parcel binds task count, strategy, source ownership, and an ordered-output-cell SHA-256 fingerprint; duplicate, missing, reordered, or malformed parcels fail closed. This is a scheduling fingerprint, not a digest of the full internal domain or operator. The automatically selected pair-resolved and symmetry-representative direct domains use the same scheduler with masks kept parallel to owned outputs. Results carry vibeqc.pbc-bipole.output-cell-farming-execution/v1 evidence with rank counts, task count, strategy, task kind, cell-order fingerprint, complete-internal-sum truth, and allgather mode. Serial execution is bit-identical to the unfarmed native traversal. D114 performs no representative/residue partition and assigns no physical Wigner weight. A direct-ERI radial output task is not a Γ-CCM union-and-weight WSC and is not automatically a χ finite-group residue; any future residue-level scheduler must aggregate tied Wigner representatives before interpreting one residue contribution. The milestone covers restricted 3D χ RHF four_center only. χ RKS/UHF/UKS, fitted backends, character/residue-level scheduling, post-HF representative-pair scaling, analytic gradients, and lower dimensions remain unchanged. No Coulomb interaction is truncated by distance, no finite Hamiltonian or q=0 convention changes, and no reduced-scaling DLPNO claim follows. | | D115 | Gate MPI initialization and communicator binding on validated launch evidence, not on package availability. | The top-level package imports the shared MPI helpers, while importing mpi4py.MPI initializes MPI by default. An installed [mpi] extra must therefore not turn plain serial import vibeqc into an MPI participant. With neither recognized launcher-rank evidence nor an explicit required-size contract, mpi4py.MPI remains unloaded and every helper uses the exact serial identity world (comm=None, rank=0, size=1, active=False). Complete finite Open MPI, PMI/Intel/MPICH, MVAPICH, actual Slurm task-step, or PMIx rank evidence activates the native module; the D114 wrapper additionally sets VIBEQC_MPI_REQUIRED=1 with exact expected size two. Size-only allocation variables and Slurm allocation, batch, extern, interactive, or pending-step markers never activate MPI. An incomplete source with unambiguous task-rank evidence, a malformed complete source, contradictory complete launcher families, missing or broken mpi4py under a detected launch, inadequate MPI thread support, a finalized runtime, and communicator rank/size disagreement all fail closed instead of creating independent serial rank-zero calculations. Incomplete auxiliary-family markers are ignored only when another accepted launch signal already supplies evidence; its available rank/size values are then checked against COMM_WORLD. A valid one-rank launch binds COMM_WORLD but remains active=False; a multi-rank world activates as before. This changes shared process discovery only. D114 task ownership and arithmetic, the distinct Γ-CCM union-and-weight and χ finite-character constructions, the finite Hamiltonian, Coulomb and q=0 conventions, locality approximations, numerical-support status, lower-dimensional fail-close, and analytic-gradient status are unchanged. | | D116 | Extend complete direct-output-cell farming to restricted four-center RKS only when one execution record covers the complete direct phase. | The χ RKS four_center selector now opts pure semilocal and full-range-hybrid routes into the same cyclic chi-direct-output-cell schedule as D114. Without symmetry-representative reduction, pure semilocal RKS farms its padded J-only traversal; a global hybrid farms the fused padded J/K traversal. When a symmetry plan requires representative masks, the shared fused domains builder may compute K beside J even for a pure functional, with K discarded from the RKS operator. The RKS driver transports the builder’s exact task census and ordered-cell fingerprint onto the result and χ diagnostics. XC grid construction and quadrature, reciprocal Hartree, long-range exchange, the BvK q=0 seam, character transforms, diagonalization, and output remain replicated. HSE-type screened hybrids deliberately stay serial at this layer: their base J and separate screened-K traversals cannot both be attested by the single-phase v1 execution record, so the generic driver rejects farming rather than letting the label outrun the operator. Serial PBE and PBE0 are bit-identical to their unfarmed drivers, and real two-rank PBE reproduces energy, XC energy, Fock, and density exactly in the one-thread regression. The source-controlled --d116-rks-mpi acceptance profile fixes c-diamond/STO-3G, the (2,2,2) mesh, 15-bohr cutoffs, one PBE SCF cycle, zero Fock mixing, and symmetry off. Its d116-rks-mpi-validation/v2 contract accepts absolute differences no greater than 1e-10 Ha for total, electronic, nuclear, and XC energies and no greater than 1e-12 elementwise for every Fock and density block. Array block shapes, convergence and iteration state, executed zero mixing, D83 exchange_q0_applicability="inactive", rank and task census, canonical order and fingerprint, launcher controls, and source/core process identity remain exact. The v1 parallel-execution schema is unchanged because scheduling and binding semantics did not change. exact_parity remains observational in v2; contract_parity is the normative verdict. Existing v1 receipts remain exact-contract evidence and are not reinterpreted. This is implementation parity, not an absolute-energy or whole-SCF scaling result. D116 still farms radial AO output blocks, not Γ-CCM union-and-weight WSCs or χ finite-group residues; it assigns no Wigner weight and does not truncate the Coulomb interaction. UHF, UKS, fitted backends, post-HF work, gradients, true residue/translation-class scheduling, numerical-support qualification, and lower dimensions remain unchanged. | | D117 | Distribute the SCF density-diagnostic inverse transform over exact χ finite-group residues, after grouping its zero-offset Wigner–Seitz cell aliases. | The diagnostic scheduler validates the declared three-axis mesh, complete uniform dual character net, normalized weights, complete canonical residue coverage, and representative-translation congruences. Within the zero-offset cell representative set supplied by the density diagnostic, aliases tied to one residue are grouped before ownership; duplicates, nonpositive/nonfinite weights, unequal tied weights, or a sum different from one fail closed. This does not attest the offset-dependent representative sets required by AO pairs, quartets, or local domains. One cyclic task evaluates D(g)=sum_q w_q exp(-2 pi i q.g) D(q) with the complete character net. Representative weights certify the zero-offset real-space partition only and are not applied again to the residue block. Active ranks require an identical SHA-256 construction fingerprint over mesh, ordered characters and weights, representative scope, residues, translations, and weights. The existing native subset transform runs only for locally owned nonempty tasks; an oversubscribed empty rank contributes an explicit empty parcel because the native empty-subset convention means all outputs. The shared exact ordered gather separately validates the task count, strategy, source ownership, exact-once census, and ordered-residue fingerprint before every rank receives canonical residue order. Restricted diagnostics use one schedule; unrestricted alpha and beta densities are transformed separately and must produce identical execution records. Results expose vibeqc.aiccm2026dev-b.residue-inverse-transform-execution/v1, whose schema and truth fields are implementation constants and whose public construction rejects contradictory group, rank, ownership, census, and fingerprint fields. Evidence includes character mesh and labels, residue keys, representative scope, multiplicities and unit weight sums, local/per-rank ownership, both fingerprints, complete-character-sum truth, and explicit extra_wigner_weight_applied=false. Odd, even, skew, two-rank, three-rank, rank-drift, unrestricted-spin, and empty-rank controls reproduce the complete serial transform exactly. Unlike the construction-neutral D114/D116 radial output task, D117’s work unit is genuinely one χ residue, but it accelerates attached density diagnostics only. SCF J/K, XC, diagonalization, localization, QVF/property transforms, post-HF, gradients, and all scientific operators are unchanged. This is not Γ-CCM WSC farming, changes no Coulomb or q=0 convention, introduces no distance cutoff, and establishes no DLPNO scaling. | | D118 | Treat χ population sidecars on a multi-character mesh as finite-torus properties rather than molecular Gamma proxies. | The dedicated χ population implementation contracts the complete character-resolved density and overlap blocks and already supplies Mulliken populations and primitive-cell Mayer data under the result’s finite-torus descriptor. The high-level capability gate must therefore admit aiccm2026dev-b for every supported character mesh and plan the χ-specific text and JSON formats. The single-Gamma restriction remains in force for routes that have only the molecular proxy. This changes output routing only; it does not change the SCF state, Hamiltonian, Coulomb or exchange-q=0 convention, or property equations. | | D119 | Preserve the unrestricted spin polarization when constructing the visual BvK system for χ QVF output. | Repeating a primitive cell of multiplicity (M) over (N_c) finite-torus cells repeats (N_\alpha-N_\beta=M-1), so the archive system has multiplicity (N_c(M-1)+1), the same contract already used by D33 post-HF. The former hard-coded singlet label contradicted UHF provenance, electron parity, and alpha/beta Wannier counts even on a one-cell mesh. Root provenance describes that visual BvK system, while job.spec records the primitive requested charge and multiplicity explicitly rather than relying on singlet defaults. Charge still scales by (N_c), restricted singlets remain singlets, and the density and orbital payloads are unchanged. A synthetic charged helper control pins field scaling only and does not widen the neutral χ SCF production envelope. This is a QVF metadata correction only; it changes no SCF state, finite Hamiltonian, Coulomb or exchange-q=0 convention, or distinction between the Γ-CCM union-and-weight and χ finite-character constructions. | | D120 | Exclude χ-CCM from the generic periodic QVF DOS and bonding-property rebuild, and reject an explicit χ COOP/COHP request before SCF. | The generic QVF path constructs a fixed-cutoff Ewald/HF-like lattice operator from the converged density. It neither reuses the executed finite-character J/K assembly nor includes the XC potential for KS jobs, so its finite DOS, PDOS, COOP, COHP, and Mayer arrays would describe a surrogate Hamiltonian under a χ label. Omitting that rebuild preserves the route-owned torus density/orbital grids, convention payload, population sidecar and Mayer analysis, Wannier overlay, and direct Python band/property APIs. COOP/COHP has no route-owned χ implementation or alternate sink, so an explicit request fails before SCF instead of finishing without a valid payload. This is a post-SCF routing guard and changes no SCF operator, density, energy, Coulomb kernel, exchange-q=0 convention, or distinction between the Γ-CCM union-and-weight and χ finite-character constructions. | | D121 | Validate every χ post-HF numerical-support cutoff as a positive finite real value before reference SCF work. | Canonical MP2, restricted local MP2/CC, and unrestricted MP2/CC share three numerical-support controls: lattice_cutoff_bohr, rsgdf_ke_cutoff, and gdf_linear_dep_threshold. The former restricted guards used only <= 0 or min(...) <= 0, which let NaN and positive infinity pass, while the unrestricted gateways had no corresponding check. One field-specific validator now rejects booleans, non-real values, nonfinite values, zero, and negative values at the five shared restricted/unrestricted gateways before RHF/UHF reference or integral work begins. All public canonical and DLPNO MP2, CCSD, and CCSD(T) wrappers inherit this contract. Valid positive finite controls retain their previous values and execution. This is an input-domain repair only; it changes no finite-character Hamiltonian, post-HF equation, Coulomb kernel, exchange-q=0 convention, or Γ-CCM/χ-CCM construction distinction. | | D122 | Reject an explicit auxiliary basis on every χ four-center SCF route before backend work. | The BIPOLE four_center backend evaluates the complete direct electron-repulsion operator and has no density-fitting auxiliary basis. The χ RHF/RKS/UHF/UKS selectors nevertheless accepted aux_basis, dropped it from the BIPOLE call, and could report a successful calculation under an unexecuted requested control. One shared guard now rejects every non-None value after the existing state, dimensionality, and SCF-control validations but before direct backend dispatch. Omitted auxiliary controls keep the direct path unchanged, while RI and RIJCOSX continue to forward the exact requested auxiliary basis. Historical χ four-center records carrying an explicit aux_basis did not execute that control and are provenance-invalid. This is an input and provenance repair only; it changes no finite-character Hamiltonian, SCF equation, Coulomb kernel, exchange-q=0 convention, or Γ-CCM/χ-CCM construction distinction. |

Acceptance supersession: D74 records the historical v2 scaffold, D78 supersedes its emission condition, D89 empties the approach route map, and D90 prevents namespace, representation, or solver ancestry from filling that map. D91 leaves D77 authoritative until a separately versioned bundle schema and its authoritative artifact manifest, source-SHA proof, producer, curator, comparator, and tests actually land. D95 through D98 do not provide those bundle identity layers. D98 supersedes D96’s unversioned four-field payload with the independently validated exact v1 coefficient and screened-assembly declaration, while D93 enforces D82 two-electron-domain qualification and D103 independently enforces corrected-gauge overlap-fold qualification before any B absolute energy can enter an audit or comparison table. D101 does not qualify fitted support or supersede D77, D89, D91, or D93; it provides only a fail-closed, nonquantitative route-control record under those decisions. D102 supersedes D99’s former convergence and single-cause interpretation; same-helper nuclear equality remains dispatch evidence only. D104 now admits fresh exact-v2 records whose repair ancestry, same-process canary, and finalized D77 identity all pass. Every old v1 record remains permanently quarantined. D104 does not satisfy D93, D98, or D103, and it does not qualify the mapped A-owned real-Gamma control. aiccm2026-gamma-chi/v2 must not be emitted unchanged. Even a complete neutral-torus representation-control contract would not by itself establish a Γ-CCM/χ-CCM approach delta. The q=0 support/order is byte-preserved. Pre-D78 exact-GDF-K RHF/UHF and hybrid RI, neutral-torus fold, and RI post-HF/full-pair records built nonzero-q RSGDF factors and are revision-bound. Semilocal RI and RIJCOSX SCF use only q=0 RSGDF factors for J and are numerically unaffected by D78.

Source disagreements recorded

• The 2014 paper’s numerical convergence is evidence, not a proof of a variational energy. The independent formulation supplies the missing finite Hamiltonian and constrained variational statement.

• The historical two-, three-, and four-centre pair-product boundary factors are not adopted. aiccm2026dev-b weights translation equivalence classes, not arbitrary centre pairs.

• A converged, plausible energy is not accepted if the density is non-idempotent, the electron count is wrong, the Fock is non-Hermitian, or the finite-mesh/supercell identity fails.

• A long-range correction added only to the final scalar energy is insufficient. Its functional derivative must be present in the SCF Fock.

• The deMon2k two-center claim that the reference center is arbitrary requires equality of the two weighted representative sums, not only symmetry of the underlying free-space integral. Its explicitly symmetrized three-center Eq. (20), however, already addresses the simplest AO-pair interchange.

Open questions and queued work

ID	Question / work	Current position
O1	One common long-range convention for 1D chains and 2D slabs.	χ-CCM-B now fails closed for all 1D/2D SCF backends. Four-center is blocked because its direct-truncated lower-dimensional BIPOLE gauge is not the neutral finite-torus Hamiltonian and over-binds chain benchmarks by a Madelung-scale constant. RI and RIJCOSX are blocked because the shared lower-dimensional neutral-RI/GDF mesh collapses transverse reciprocal components to (G_\perp=0), producing a sheet-like non-Coulomb kernel and vacuum-padding artifacts. A future shared mixed-boundary kernel must derive the 1D/2D Green function, self-potential, electron-nuclear and nuclear terms, and exchange q=0 seam together before any lower-dimensional B absolute energy can be reported.
O2	Global-minimum and stability analysis.	RHF SCF gives a stationary determinant in the constrained space. Add orbital-Hessian/stability checks before production status.
O3	Finite-size convergence law for exact exchange.	Measure rather than assume monotonicity; fit insulating test ladders by geometry and basis.
O4	Open-shell production validation.	UHF/UKS now run through 3D four-center and 3D RI/RIJCOSX; 3D UMP2/UCCSD(T)/PNO pilots use the exact χ-CCM transform. Add external periodic open-shell references, stability analysis, and larger spin-contaminated controls.
O5	KS-DFT production validation.	Closed-shell RKS now runs through 3D direct, RI, and RIJCOSX backends. Multi-k GDF/RKS now Bloch-folds the lattice XC matrix from the full real-space density. The 2026-06-28 c-diamond and si-diamond STO-3G/PBE/RI local re-runs and the 2026-06-30 OpenBLAS-pinned Twin re-runs converged with the default accelerator after this fix. The 2026-07-01 Twin LiH/MgO/NaCl STO-3G/PBE/RIJCOSX runs also converged on the 2 x 2 x 2 B net; because pure PBE has zero exact-exchange weight, this primarily validates RIJCOSX route plumbing rather than COSX exchange physics. A separate STO-3G/PBE0/RI block converged for the same three systems, but it does not exercise COSX. PBE0/RIJCOSX validation remains open; when attempted, LiH/STO-3G should be treated only as route smoke because it is the known ultra-diffuse short-range-envelope warning case. Since 87bd4ee3, 3D B four-center RKS/UKS evaluates HSE06 with its screened 0.25 K_erfc(omega=0.11) exchange and no full-range seam, while B RI and RIJCOSX fail closed for every range-separated functional because the χ fitted-backend contract has no B-owned screened-COSX validation or provenance. Shared generic COSX support does not widen χ by inheritance. PBE and PBE0 are unchanged. Current four-center PBE/PBE0 fleet rows need D104-clean shared-Ewald evidence, D93’s executed M5 padded domain/physical cutoffs, and D103’s drift <= 1e-4 overlap-fold evidence; fitted KS rows remain held by their high-G and COSX support contracts even when D104 passes. Old D102 v1 totals remain quarantined. Four-center HSE uses the shared M5 pad but is not a fleet route and still needs route-specific quantitative validation. Grid convergence, nonlocal functionals, forces, broader fleet confirmation, matched all-electron basis/reference comparisons, lower-dimensional mixed-boundary support, and the historical DFT weighting comparison remain open.
O6	Coupled cluster and local correlation.	Restricted and unrestricted real-torus PNO MP2/CCSD/(T) routes are implemented in 3D, including full-domain exact-limit oracles. The finite-torus setup transforms and canonical RI-MP2 energy contraction now use native OpenMP kernels, but the correlated CC solvers still evaluate all pairs/triples with full contractions. The explicit closed-shell triples_mode="local" path with positive tcut_tno now shares one ordered pair inventory between native TNO-density construction and native amplitude projection; issue #298 pins native/NumPy parity without changing the default (T1) route or the local-correlation approximation. Translation-representative amplitude propagation, minimum-image screening/local fitting, relaxed correlated densities, and external periodic CC benchmarks remain open.
O7	ECP benchmark validation.	Basic effective-charge neutrality is now checked before χ-CCM SCF and recorded in diagnostics. Remaining work is numerical validation on ECP-bearing periodic benchmarks, including post-HF reference consistency and output citation/provenance audits for each ECP basis family.
O8	3D ionic benchmark ladder.	LiH, MgO, and NaCl have Twin STO-3G RKS/PBE/RI, RKS/PBE0/RI, and RKS/PBE/RIJCOSX records on the 2 x 2 x 2 B net with the declared 3d-periodic-g0 / bvk-ewald convention. They do not yet have RKS/PBE0/RIJCOSX records. Diamond has the earlier RKS/PBE/RI confirmation, while Al2O3 remains the missing member of that common PBE/RI four-crystal ladder. The records remain convergence and route-plumbing evidence, but D93 marks their dense-core default-KE fitted support not-qualified until a high-G contract is recorded; PBE0/RI rows are additionally revision-bound by D78. Fresh four-center rows need D104-clean shared-Ewald evidence, the recorded D93 M5 absolute radius/physical cutoffs, and D103 mesh-bound overlap-fold evidence. The fixed LiH/STO-3G 15-bohr direct routes are blocked at delta_S=7.0985e-2; a diagnostic-only 2 x 2 x 2 ladder reaches 1.6723e-2, 1.6532e-3, 5.3079e-5, and 6.6250e-8 at 18, 20, 24, and 30 bohr, respectively, but no resource-qualified converged direct energy is pinned. D104 permits fresh exact-v2 records to clear the old shared-Ewald hold, but all existing v1 totals remain quarantined and Al2O3 must not be launched as a reportable RSGDF-200 absolute-energy point because D93 remains open. The 2026-07-08 curated A-stream neutral-GDF c-diamond aiccm-ri control value is not reproducible on verified current main (about 24.5 mHa/atom shift) and must not be used for a Γ/χ delta. Verified 2026-07-10 reruns strongly support the shifted-mesh mirror bug as the explanation for that exact-exchange row: mirror-insensitive aiccm-hf-direct lands on the post-fix RI value within 5e-5 Ha/atom and pure PBE is unchanged to 3e-13 Ha/atom. The attribution remains an inference because the old row lacks build attestation and was not rerun on old and fixed cores with an otherwise identical setup. The reruns predate embedded self-attestation, and a later route audit established that A RI and RIJCOSX call the same multi-k drivers as B, so they cannot supply an independent approach delta. Under D89 the reportable Γ/χ approach map is empty. B rhf-ri versus A aiccm-hf-direct is only a neutral-torus representation control, not union-and-weight Γ-CCM evidence; it shares the per-q RSGDF fit and one-electron primitives and therefore does not independently validate those common components. Composite producer-process attestation is now symmetric, but no existing pair is upgraded by that change, no existing pair satisfies the numerical-input contract, and neither runner emits it. Revise the phase/factor-frame and AO retained-space semantics retained from D75, then emit and rerun the neutral-torus representation control under D77 from one clean current producer identity and one embedded canonical 3D input. The reportable approach map remains empty until a separate route binds the union-and-weight Γ-CCM construction. Matched all-electron basis/reference conventions, full mesh convergence data, and hybrid COSX production validation with periodic-adapted bases remain open.
O9	H4 four-centre versus RI discrepancy.	At the two-cell, 40-bohr-vacuum H4 geometry, corrected-gauge four-centre RHF is -2.1870080428 Ha/cell while RI is -2.1648043358 Ha/cell, a -22.204 mHa difference. The compact H2 two-cell control agrees across all three backends within 44 microhartree. Treat the H4 difference as unresolved truncation/cell-embedding behaviour, not as evidence that either number is the dense-limit oracle.
O10	Exact periodic IAO cross overlap.	The current IAO target/reference overlap is evaluated in the explicit supercell and omits cross-boundary images. Periodize it before using IAO translations to reduce correlated pairs.
O11	Space-group integral acceleration.	Derive backend-specific general-k sewing matrices, real-solid-harmonic shell actions, quartet stabilizers, and petite-list scatter. Enable only after symmetry-on/off Fock and energy parity. Layer and rod groups and little-group irrep labels are also open.
O12	3D diamond-family RKS/PBE/RI convergence.	The queue reported non-convergence after 120 iterations for c-diamond and si-diamond at a 2 x 2 x 2 B net with STO-3G, def2-svp-jk auxiliary basis, and RSGDF KE 200, while the RHF-RI counterparts converged. After the multi-k RKS XC assembly fix, local 2026-06-28 re-runs of the same default PBE/RI inputs converged without damping, level shift, or accelerator-policy changes: c-diamond in 4 iterations and si-diamond in 6. Fresh Twin queue attempts on 2026-06-30 first exposed a broken system-MKL linkage and did not reach SCF. After an OpenBLAS-pinned Twin rebuild at main @ 8d1e985, compute smoke 2da593b58815 resolved libopenblas.so.0 without MKL, and the default 12-core confirmations passed: c-diamond job 25e7051cd427 converged in 4 iterations with E = -75.168945009903 Ha/cell, final dE = -3.88e-10 Ha, and final gradient norm 2.45e-08; si-diamond job 0d4bbdf01d81 converged in 6 iterations with E = -575.614688770867 Ha/cell, final dE = -9.78e-12 Ha, and final gradient norm 4.46e-09. The original SCF evidence is therefore classified as the fixed XC folding bug; no accelerator-policy change is indicated. These rows confirm convergence behavior, not absolute-energy accuracy at RSGDF KE 200; D82 requires a separate high-G truncation audit before quotation.
O13	F1 1D four-center over-binding on benchmark chains.	The lower-dimensional four-center route now fails closed, so no new 1D/2D four-center benchmark should be accepted. The archived h-chain value (E_\mathrm{RHF}^{4c}=-1.3841759702) Ha/cell at extension (8\times1\times1) remains the reproduced failure motivating the guard. Five curated pre-D72 H-chain, LiH-chain, and polyethylene B four-center records now carry retracted=true in qc-input-library; their numbers remain only as defect evidence. A later A-line mixed-boundary wire-quadrature g_max fix does not change this χ-CCM-B policy and does not acquire Γ-CCM identity by namespace or real-Gamma evaluation. The B lower-dimensional finite Hamiltonian is not proved identical at the declared convention. Re-enable only after deriving a neutral wire/slab Green function and passing dense reciprocal/GDF anchors.
O14	χ-CCM analytic gradients.	Derive and gate the derivative of the declared finite-character Hamiltonian before exposing forces. The 3-D Ewald nuclear-repulsion and fixed-density electron-nuclear components are parity-tested as standalone helpers, explicit fixed-density electrostatic energy and gradient bundles have exact density/operator cell-list matching, and B-owned SCF density folding feeds SCF-density electrostatic bundles. The fixed-density kinetic scalar and AO-centre derivative are parity-tested on explicit caller-declared support, without an SCF wrapper until the resolved one-electron cutoff is attested. The fixed energy-weighted overlap Lagrangian scalar and AO-centre derivative prove the sign and Frobenius orientation of the native overlap skeleton on the same exact-support contract. D112 and D113 construct restricted and unrestricted candidate W blocks from explicit overlap, occupied, and Fock inputs and inverse-transform them onto that support, while explicitly withholding stationary SCF binding. D113 validates alpha and beta independently, permits either one occupied rank to be zero but not both, excludes cross-spin terms, and reduces exactly to D112 in the closed-shell limit. D92 and D94 add the restricted and unrestricted fixed-density active BvK seam scalars and AO-centre derivatives for caller-supplied positive eta and complete character densities. D95 supplies result-owned route-resolved c_full, c_sr, and physical omega_screen_bohr_inv, but does not attest low-level operator action or bind eta, density, basis, or overlap support to the SCF state. Required open pieces still include stationary B-owned energy-weighted-density binding and variational assembly, SCF-bound effective seam coefficient/density/support provenance, the screened-exchange kernel derivative, RI/RIJCOSX three-center and metric derivatives, XC terms where applicable, and post-HF relaxed-density or amplitude-response terms. The total-gradient API reports this status and fails closed.

O8’s “then emit” means define and emit the superseding acceptance contract; it does not authorize emission of the incomplete v2 scaffold.

Current measured evidence

The committed benchmark was run on the alternating H4/STO-3G chain with a 40-bohr transverse simulation lattice. For cyclic lengths 1, 2, and 4, the new energy per cell was respectively -2.0733777009, -2.1648043358, and -2.1719609271 Ha. A direct call to the full Gamma-centred character mesh was identical to all printed digits at every length. The historical union12 CCM gave -2.1615967328, -2.1618792916, and -2.1707034746 Ha/cell. The separately developed symmetric aiccm2026dev-a weighting gave the same displayed sequence in this 1D case. This is useful comparison evidence, not a correctness proof. New-route wall times in the archived current-main run were 22.58, 20.61, and 97.23 seconds; the four-cell jump reflects all-k-pair exact-exchange fitting.

That H4 ladder used the ri backend. The backend-crossing smoke benchmark uses H2/STO-3G in an 8 x 12 x 12 bohr cell at a (2,1,1) cyclic mesh. RHF energies are -1.1213506456 (four_center), -1.1213722182 (ri), and -1.1213943367 Ha/cell (rijcosx). PBE0 energies are -1.1554208287, -1.1554589526, and -1.1554644822 Ha/cell in the same order. These are actual runs from 2026-06-21; the maximum spread is 43.7 microhartree for RHF and 43.7 microhartree for PBE0. They establish executable cross-backend consistency on this compact control, not a universal error bound. The direct four-center entries predate the shared 3D neutral-cell cutoff clamp in 6fed8620; the six-value table is therefore revision-bound and must be rerun before quotation, with direct_lattice_cutoffs retained in the new record.

The pre-guard 1D/2D route matrix on H2/STO-3G at a (2,1,1) cyclic mesh is no longer accepted as a valid three-backend comparison. The archived 1D RHF energies were -1.5341898653, -2.2845855922, and -2.2846076938 Ha/cell for four-center, RI, and RIJCOSX, respectively; the 2D values were -3.4506478026, -5.2158679833, and -5.2158905993 Ha/cell. Those large gaps are the evidence behind O1, D37, and D72: the four-center column used the direct-truncated lower-dimensional gauge, while the RI/RIJCOSX columns used the now-blocked transverse-collapsed neutral-RI/GDF kernel. Current main blocks all 1D/2D χ-CCM-B SCF backends until a shared neutral wire/slab Coulomb convention is implemented.

The first 3D canonical RI-MP2 control uses an H2/STO-3G cell of 20 x 20 x 6 bohr and the (1,1,2) character mesh. B gives HF, correlation, and total energies of -1.1182352381008094, -0.0130227001540294, and -1.1312579382548390 Ha per cell. The out-of-process PySCF 2.13.1 KRHF/KMP2 reference gives -1.1182352386944080, -0.0130226999202183, and -1.1312579386146264 Ha per cell. The corresponding absolute differences are below 0.6 nanohartree. The archived record is docs/manuscripts/aiccm_comparison/data/h2_mp2_2026-06-21.json.

The exact inverse transform was tested by running the existing local solvers on the real finite torus. H2/STO-3G at the same (1,1,2) mesh gives a no-truncation local-MP2 correlation energy identical to canonical χ-CCM RI-MP2 within 7e-18 Ha per cell. A LiH/STO-3G cell of 20 x 20 x 7 bohr at the same mesh gives canonical finite-torus DF-CCSD and (T) totals of -0.0302475329439885 and -0.0000934031163267 Ha. The no-truncation local solver differs by 6.9e-12 and 1.4e-12 Ha, respectively. The nonzero-triples record and inverse-transform residuals are archived in docs/manuscripts/aiccm_comparison/data/lih_dlpno_ccsdt_2026-06-21.json. This is an internal finite-Hamiltonian oracle, not an external infinite-crystal CCSD(T) result.

The first unrestricted transform control is a neutral Li doublet in a 15 x 15 x 15 bohr cell with STO-3G and extension (1,1,1), run on 2026-06-22. RI-UHF is -7.32670108299121 Ha/cell, UMP2 correlation is -0.000243259672659 Ha/cell, and full-domain UCCSD correlation is -0.000257809105931 Ha/cell. The triples correction is numerically zero for this three-electron minimal-basis control. The transformed RI factor has a 2.31e-16 maximum imaginary residual and a 7.11e-15 permutation residual. Independent alpha/beta localization changes the density by 4.3e-34, and the zero-threshold localized UCCSD(T) total agrees with the canonical gauge within 5e-14 Ha. These values establish the finite-torus unrestricted transform and PNO exact limit only; a one-cell Li array is not a converged crystal benchmark.

The 2026-06-24 four-center low-dimensional guard uses H2/STO-3G with a 1.4 bohr bond, a 15 bohr repeat along the periodic direction, and 40 bohr transverse padding. The molecular RHF anchor is -1.1167143251 Ha. Current aiccm2026dev-b four-center RHF gives -1.1167140350, -1.1167140379, and -1.1167140379 Ha/cell at extensions (1,1,1), (2,1,1), and (4,1,1). The nuclear component is larger than the isolated molecule because direct low-dimensional image point charges are present, but the total energy cancels the neutral image terms to below 0.3 microhartree per cell. This supersedes the untracked 2026-06-22 benchmark note that reported a stale over-binding snapshot.