{
  "schema": "vibeqc.cryscor-capability-matrix.v1",
  "reference_program": "CRYSCOR",
  "updated": "2026-11-03",
  "scope": "Published CRYSCOR local MP2, density/property and periodic CIS features against vibe-qc for #593 and #508. The CRYSCOR baseline is distinct from the subsequent periodic DLPNO-CCSD(T) target and from completed QC0.18 release qualification. C12, C09 and C23 refer to the primary references in docs/cryscor_capability_matrix.md. Finite-source internal identities are not matched CRYSCOR or physical thermodynamic-limit acceptance.",
  "states": {
    "implemented": "A public route exists and runs; no focused repository test or reference comparison is claimed for this row.",
    "source-tested": "Implemented and covered by focused repository tests of source functionality, refusals or internal identities; no matched external numerical reference.",
    "numerically-accepted": "A matched reference comparison passed on a recorded source/native runtime within a stated tolerance, for the bounded scope named in the evidence; not whole-method parity.",
    "unverified": "Implemented, but an open numerical defect, a failed or contradictory comparison, or a missing reference comparison is on record.",
    "unsupported": "Absent or explicitly refused; a precise refusal is an acceptable release boundary, not a parity claim."
  },
  "rows": [
    {
      "id": "closed-shell-reference",
      "group": "Reference and dimensionality",
      "cryscor": "Closed-shell insulating Hartree-Fock reference; open shells, conductors and very small gaps excluded (C23 p120)",
      "vibeqc": "GDF Gamma/full-mesh source adapters retain physical Fock, integer occupations and same-source fit; separate chi/CCM sources declare their finite Hamiltonian",
      "state": "source-tested",
      "evidence": "tests/test_periodic_dlpno_gamma.py checks source identity, changed-Fock refusal and occupied-space preservation; tests/test_chi_translation_mp2.py checks finite-source refusals and translation identities",
      "gap": "Match a converged CRYSTAL/CRYSCOR HF reference including orbital spectrum, exchange zero mode, supports, auxiliary metric, basis and frozen core; SCF termination alone is insufficient",
      "issues": ["#508", "#572", "#573", "#591"]
    },
    {
      "id": "lmp2-3d",
      "group": "Reference and dimensionality",
      "cryscor": "3D periodic local MP2 energy per cell (C12 sections II and IV)",
      "vibeqc": "Finite-source translation-local MP2 and GDF selected-pair adapters; public periodic DLPNO-CCSD(T) route remains a separate preview",
      "state": "unverified",
      "evidence": "tests/test_chi_translation_mp2.py has raw full-space independent-canonical checks; tests/test_periodic_dlpno_gamma.py compares GDF translation MP2 with dense/character forms; no matched CRYSCOR production row is recorded here",
      "gap": "Demonstrate a matched insulating bulk MP2 row and independent convergence of HF mesh, correlation range, orbital basis, fitting basis and local thresholds",
      "issues": ["#508", "#582", "#591", "#593"]
    },
    {
      "id": "lmp2-2d",
      "group": "Reference and dimensionality",
      "cryscor": "Genuinely 2D periodic local MP2 for surfaces (C12 sections II and III)",
      "vibeqc": "The public same-source periodic DLPNO front door refuses dim<3; finite megacell/CCM research workflows are distinct Hamiltonians",
      "state": "unsupported",
      "evidence": "python/vibeqc/periodic_dlpno.py and tests/test_periodic_dlpno_gamma.py enforce the dimension boundary",
      "gap": "Provide and qualify a 2D same-source Coulomb/reference/factor contract; a 3D vacuum slab or finite cluster is not automatically the same 2D operator",
      "issues": ["#508", "#572", "#591", "#721"]
    },
    {
      "id": "lmp2-1d",
      "group": "Reference and dimensionality",
      "cryscor": "1D periodic local MP2 for chains and nanoscrolls (C12 section IV A; C23 p120)",
      "vibeqc": "Finite-chain megacell calculations exist; the public same-source periodic DLPNO front door refuses dim<3",
      "state": "unsupported",
      "evidence": "tests/test_periodic_megacell_mp2.py checks molecular-limit and finite-chain bookkeeping; these do not certify the infinite 1D periodic Hamiltonian",
      "gap": "Qualify an explicit 1D periodic source and controlled chain/domain limits with the same reference and correlation operator",
      "issues": ["#508", "#572", "#591"]
    },
    {
      "id": "wannier-localization",
      "group": "Local spaces and integrals",
      "cryscor": "Localized, symmetry-adapted occupied Wannier functions spanning the HF occupied manifold (C12 section II)",
      "vibeqc": "Pipek-Mezey localization in folded GDF preview; compact cyclic occupied selection and optional cosine seeds in translation-local sources",
      "state": "source-tested",
      "evidence": "tests/test_periodic_dlpno_gamma.py checks occupied-span preservation; tests/test_chi_translation_mp2.py checks cyclic selection, phase covariance and seed/full-space limits",
      "gap": "Occupied-projector identities and seeds do not prove localization quality; add production periodic Wannier optimization, locality convergence and symmetry transport",
      "issues": ["#582", "#584", "#589", "#848"]
    },
    {
      "id": "pao-pair-domains",
      "group": "Local spaces and integrals",
      "cryscor": "Projected atomic orbitals, orbital domains and coupled local pair amplitudes (C12 section II; C09 section 11.1)",
      "vibeqc": "Periodic PAO projectors, domain/PNO selection and translation-local MP2 coupled residual with cross-pair transport",
      "state": "source-tested",
      "evidence": "tests/test_periodic_pao.py checks orthogonality, completeness and Fock spectrum; tests/test_chi_translation_mp2.py separates domain/PNO experiments and raw canonical limits",
      "gap": "Measure domain and pair-screening error independently of PNO, fit and finite-size error on real crystals; PNO truncation is an additional approximation, not a CRYSCOR acceptance shortcut",
      "issues": ["#580", "#582", "#585", "#591"]
    },
    {
      "id": "osv-local-mp2",
      "group": "Local spaces and integrals",
      "cryscor": "Published OSV local MP2 with diffuse-PAO augmentation for long-range dispersion (L15 sections II A and II B)",
      "vibeqc": "Translation-local domains use explicit spatial/population criteria; no qualified periodic OSV-MP2 plus diffuse-PAO route",
      "state": "unsupported",
      "evidence": "python/vibeqc/dlpno/translation_driver.py and translation_domains.py explicitly distinguish their current selection from OSV domains",
      "gap": "Implement diagonal-pair OSV selection and the long-range virtual-space augmentation, or demonstrate equivalent controlled accuracy with the admitted PNO route; compare short- and long-range pair energies separately",
      "issues": ["#582", "#591", "#593"]
    },
    {
      "id": "local-density-fitting",
      "group": "Local spaces and integrals",
      "cryscor": "Local density fitting and direct/reciprocal integral techniques for WF-PAO products (C12 sections I and II)",
      "vibeqc": "Retained GDF factors, bounded factor providers and MANTA source interfaces feed the shared local-correlation consumers",
      "state": "source-tested",
      "evidence": "tests/test_periodic_dlpno_gamma.py checks SCF-fit identity; tests/test_chi_translation_mp2.py checks streamed/dense equality, metric null modes and allocation limits; #581/#592 track producer integration/storage",
      "gap": "Certify each admitted producer's kernel, rank, lattice supports and source epoch; a unified Fock receipt alone does not certify correlation factors or physical bulk convergence",
      "issues": ["#581", "#592", "#591"]
    },
    {
      "id": "distant-pair-tail",
      "group": "Local spaces and integrals",
      "cryscor": "Multipolar distant-pair integrals and asymptotic dispersion-tail extrapolation (C12 sections II and III B; C09 section 10.1.13)",
      "vibeqc": "Finite domain and PNO/weak-pair corrections exist in local-correlation workflows; no CRYSCOR-matched infinite pair-tail result is established",
      "state": "unverified",
      "evidence": "Translation-local tests report raw energy separately from semicanonical corrections; no accepted bulk/slab dispersion-tail comparison is recorded here",
      "gap": "Implement or certify the named multipole/tail model with a range ladder and dimensionality-aware asymptote; discarded-pair and PNO corrections do not substitute for a physical long-range tail",
      "issues": ["#582", "#591", "#721"]
    },
    {
      "id": "dual-basis",
      "group": "Local spaces and integrals",
      "cryscor": "Dual basis: enlarge correlation virtual space without repeating HF in the enlarged basis (C09 section 6; C12 section IV)",
      "vibeqc": "Current retained-fit source ties orbital/auxiliary basis identities to its HF reference; no admitted CRYSCOR-equivalent dual-basis local-MP2 route",
      "state": "unsupported",
      "evidence": "docs/design_dlpno_correlation_source.md specifies basis/projector/source identity; independent basis substitution is not permitted by that contract",
      "gap": "Define the occupied embedding, enlarged virtual projector and Fock/factor construction; include the dual-basis singles contribution where the theory requires it and label the approximation explicitly",
      "issues": ["#508", "#572", "#582"]
    },
    {
      "id": "space-group-pairs",
      "group": "Local spaces and integrals",
      "cryscor": "Translation and point-group reduction of local occupied pairs (C12 sections II and III A)",
      "vibeqc": "Unique-home-cell translation-local algebra exists; the folded public DLPNO route refuses symmetry-reduced input",
      "state": "source-tested",
      "evidence": "tests/test_chi_translation_mp2.py checks translation covariance and canonical equality; tests/test_periodic_dlpno_gamma.py checks IBZ refusal",
      "gap": "Use shared certified symmetry unfolding and pair transport, including antiunitary phases and correct multiplicities; geometric cell symmetry alone cannot authorize an electronic reduction",
      "issues": ["#584", "#589", "#591"]
    },
    {
      "id": "lmp2-f12",
      "group": "Energy variants and applications",
      "cryscor": "Published periodic local MP2-F12 with the 3*A fixed-amplitude ansatz (F13; L15 introduction); current shipped interface not verified",
      "vibeqc": "F12 orbital/CABS basis files exist; no admitted periodic local MP2-F12 energy implementation",
      "state": "unsupported",
      "evidence": "Basis availability is not an F12 method; no periodic explicitly correlated result is recorded in the correlation-source evidence",
      "gap": "Implement the named geminal ansatz, strong-orthogonality/projector domains, auxiliary/CABS spaces and local F12 integrals; qualify LiH basis/domain convergence independently of ordinary LMP2",
      "issues": ["#850", "#508", "#593"]
    },
    {
      "id": "scs-lmp2",
      "group": "Energy variants and applications",
      "cryscor": "Spin-component-scaled MP2 correlation energy (C09 section 10.1.10; Maschio's official CRYSCOR features lecture)",
      "vibeqc": "Same/opposite-spin energy components and scaling exist in molecular/CCM UMP2 consumers; no matched closed-shell periodic CRYSCOR SCS row",
      "state": "unverified",
      "evidence": "python/vibeqc/dlpno/ump2.py and python/vibeqc/periodic/ccm/dlpno_ump2.py expose scaling; this does not establish SCS coverage for every periodic source",
      "gap": "Expose and compare SS/OS components and coefficients on an admitted closed-shell periodic route; distinguish spin components from CRYSCOR's printed singlet/triplet pair decomposition",
      "issues": ["#508", "#582", "#591"]
    },
    {
      "id": "cohesive-adsorption-energy",
      "group": "Energy variants and applications",
      "cryscor": "Cohesive/adsorption energies with BSSE control and surface/long-range extrapolation (C12 sections III and IV)",
      "vibeqc": "Finite megacell correlation and thermodynamic-limit helpers; CO/MgO DLPNO-MP2 literature benchmark tracked separately",
      "state": "unverified",
      "evidence": "tests/test_periodic_megacell_mp2.py checks finite-chain behavior and extrapolation functionality; #721 retains a published matched CO/MgO target, not a measured vibe-qc pass",
      "gap": "Record ghost/fragment domains, counterpoise, basis/cell limits and separate raw/corrected energies; converge lateral size and slab thickness independently for adsorption",
      "issues": ["#591", "#721", "#593"]
    },
    {
      "id": "relaxed-mp2-density",
      "group": "Correlated density and properties",
      "cryscor": "Lagrangian MP2 correction to the HF one-particle density matrix (C12 section V; C09 sections 7 and 11.3)",
      "vibeqc": "No qualified periodic relaxed local-MP2 density consumer is documented; source density factors and HF densities are different objects",
      "state": "unsupported",
      "evidence": "The periodic local-correlation guide documents energies and source provenance, not a correlated periodic response-density result",
      "gap": "Derive amplitude/orbital response consistently with domains, fitting and symmetry; verify trace, Hermiticity, translation covariance and one-body finite-field derivatives before property use",
      "issues": ["#835", "#508", "#593"]
    },
    {
      "id": "correlated-real-space-properties",
      "group": "Correlated density and properties",
      "cryscor": "MP2-corrected charge density, Mulliken populations and X-ray structure factors through PMP2 (C23 p349)",
      "vibeqc": "Periodic SCF analysis exists; no accepted adapter from a relaxed periodic MP2 density to these properties",
      "state": "unsupported",
      "evidence": "An HF/DFT property implementation is not evidence for the PMP2 correction; no scoped correlated comparison is recorded here",
      "gap": "After the density contract passes, reuse existing property consumers and compare density integrals, populations and matched reciprocal structure factors",
      "issues": ["#835", "#847", "#508", "#593"]
    },
    {
      "id": "correlated-momentum-properties",
      "group": "Correlated density and properties",
      "cryscor": "MP2 momentum density, directional Compton profiles and autocorrelation (C12 section V; C23 p349)",
      "vibeqc": "No qualified periodic correlated momentum/Compton consumer",
      "state": "unsupported",
      "evidence": "No matched periodic MP2 momentum-density or Compton result is recorded in the local-correlation evidence",
      "gap": "Fourier-transform the admitted AO density with explicit normalization, units and directional integration; validate electron-number sum rules and matched CRYSCOR profiles",
      "issues": ["#835", "#849", "#508", "#593"]
    },
    {
      "id": "periodic-cis-exciton",
      "group": "Excited states",
      "cryscor": "Published periodic CIS excitonic gaps at q_exc=Gamma, finite-q through supercells (C12 section VI); current shipped interface not verified",
      "vibeqc": "Molecular excited-state machinery is not a certified periodic CIS response with lattice Coulomb/exchange",
      "state": "unsupported",
      "evidence": "No matched periodic CRYSCOR CIS gap with the same HF reference and basis is recorded here",
      "gap": "Implement a matrix-free periodic singles response on the same source, with momentum/phase and Coulomb zero-mode conventions; validate finite-cell canonical and matched periodic limits",
      "issues": ["#836", "#508", "#593"]
    },
    {
      "id": "parallel-time-to-solution",
      "group": "Performance and parallelism",
      "cryscor": "Parallel local MP2 integral/residual work and symmetry savings (C12 section IV and Figure 6)",
      "vibeqc": "Bounded translation-local work, compiled contractions and shared tensor-engine integration; measured whole-method production scaling remains open",
      "state": "unverified",
      "evidence": "tests/test_chi_translation_mp2.py checks bounded allocation and streamed identities; docs/user_guide/periodic_local_correlation.md reports small loaded-laptop preview timings, not a CRYSCOR performance comparison",
      "gap": "Measure identical-accuracy total wall time, peak memory and setup/SCF/source/localization/solve costs; distribute k/transfer/pair work under one resource budget and retain deterministic reductions",
      "issues": ["#190", "#591", "#592", "#593"]
    }
  ]
}