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Provenance

Consolidation baseline

This method package was imported from the reviewed qpccsd_agp2rdm_pav_clean export. That export was consolidated on 2026-07-20 from the existing autogen2 worktree at commit:

970dc4ac6291048c85bfd3a198196422ee928d42
implement scalable projected-metric PN-OAP QPCCSD

The newest solver-rescue implementation was selected from the isolated projected_agp_2rdm_raw_qpccsd_rescue_20260719/solver_rescue/ snapshot. The projected-AGP reference, active-coordinate driver logic, PAV campaign audits, and manuscript definitions were cross-checked against the sibling reference_campaign/, active_t12_qpccsd/, pav_campaign/, and plots/inputs/manuscript/ records.

The consolidation copies only runtime code, generated kernels required by that code, compact regression evidence, tests, and documentation. Campaign outputs, restarts, duplicate source trees, temporary files, plot builds, and machine-specific launch state are not part of this repository.

Scientific decisions made during consolidation

  • The projected-AGP fit to active natural occupations and the pair-transfer 2-RDM block is the only production reference.
  • Pure-active T1/T2 coordinates are enabled unconditionally in the production space.
  • The production energy is the direct quasiparticle molecular-Hamiltonian energy. Legacy automatic CASSCF-plus-delta bookkeeping is not used.
  • Production projection is fixed-amplitude PAV using midpoint Ser2/W2 with W3 = 0 and a doubled-grid validation.
  • PN-OAP and other alternative theories are experimental.
  • Generated canonical-term JSON manifests remain package data because they are part of runtime/algebra provenance rather than campaign output.

Reproducibility record

The consolidation commit should be treated as the code identity for the first clean molecular regression. Its regression JSON must additionally store the exact file SHA-256 values, Python and dependency versions, host, configuration hash, and the remote job receipt. This document records origin; it does not substitute for the machine-readable result provenance.

The compact Medora receipt is stored at tests/methods/qpccsd/validation/n2_sto3g_cas66_r1p10_medora_evidence.json.