Correlation methods (MP2/CCSD(T)/THC) and automatic DF/COSX defaults#50
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…I-MP2, AO-direct conventional MP2)
…n-physical SCS spin components
…in-orbital (T) build)
…forms the o^3 v^3 array
…AS on Apple: ~2.5x faster solve
… layout): benzene 72->13s single / 13->4s 8-thread
…llel transpose; convert 6 hot update_amps contractions
…cluster, doesn't thread-scale), parallel ppermute transpose in pcon/pcon2, route more update_amps contractions through Accelerate
…LI cleanup - Auto `--ri` policy (default): density-fit the Coulomb term for every SCF; for exact exchange (HF / hybrid DFT) use DF-K below an nbf crossover and seminumerical COSX above it. `--ri none|jk|cosx` overrides. Applies to single-point, geometry optimisation and frequencies (opt/freq stay on DF since DF/COSX have no analytic gradient). - Per-orbital-basis auxiliary defaults via share/basis/fitting_defaults.json and occ::qm::resolve_fitting_basis: MP2/CCSD now pick a matched correlation (RIFIT) basis rather than a JK basis. Added def2-svp / def2-tzvpp RIFIT. - Unified, table-driven method parser; ri-/df-/thc- name prefixes (e.g. ri-ccsd(t), thc-mp2) and `--ccsd-backend ri` == `df`. - COSX wired into hybrid DFT; one explicit "Coulomb (J)/Exchange (K)" line reports the resolved two-electron treatment. - scf --help organised into labelled groups; advanced tuning hidden behind --help-expert; --aux/--corr-aux aliases for the auxiliary bases. - Minified the shipped JSON data files (~1.5 MB smaller, data unchanged). - Folds in the pending DFT XC-screening / gradient changes already in the tree.
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MP2 / correlation
occ_correlationmodule: B-tensor RI-MP2, AO-direct conventional MP2, UHF MP2;--mp2-max-memory/--mp2-spin-scaling(SCS/SOS) CLI.Coupled cluster (
occ_cc)pgemmin the hotupdate_ampspaths.Automatic density-fitting / COSX defaults + CLI cleanup (this session)
--ripolicy (default): density-fit Coulomb for every SCF; for exact exchange (HF / hybrid DFT) use DF-K below an nbf crossover and seminumerical COSX above.--ri none|jk|cosxoverrides; applies to single-point, opt and freq (opt/freq stay on DF — no analytic gradient for DF/COSX).share/basis/fitting_defaults.json+occ::qm::resolve_fitting_basis; MP2/CCSD now pick a matched correlation (RIFIT) basis. Addeddef2-svp/def2-tzvppRIFIT.ri-/df-/thc-name prefixes (e.g.ri-ccsd(t),thc-mp2);--ccsd-backend ri==df.scf --helpgrouped into sections; advanced tuning hidden behind--help-expert;--aux/--corr-auxaliases.