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loriab
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Feb 9, 2026
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I just noticed this and saw some tweaks to propose. You might want to add the new class to INSTALL.md, too.
| message(VERBOSE "setting components ${_amlist}") | ||
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| foreach(_cls ONEBODY;ERI;ERI3;ERI2;G12;G12DKH) | ||
| foreach(_cls ONEBODY;ERI;RKB_ERI;ERI3;ERI2;G12;G12DKH) |
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there's a slight disadv to the underscore if ppl are splitting the integral codes (e.g., rkb_eri_ffff_d1) on underscore, but I think RKB_ERI is fine.
… unique am shell sets and phase change for this operator
…l differentiator when on MacOS
…t and more cleanup
…+ progress bar + sign fix - ShellQuartetSetPredicate: add braket-swap tiebreaker for bra_ket_coswappable operators (σpσpCoulombσpσp). When la+lb == lc+ld, use max(la,lb) <= lc to pick one canonical representative, reducing duplicate quartet generation. - Engine (engine.impl.h): update swap_braket logic for opop_coulomb_opop to match the new predicate tiebreaker. Add coupled-swap sign correction in the swap_braket branch (was missing — exposed by d-shell testing). - build_libint.cc: disable CSE (do_cse/condense_expr) for multi-component operators since their 16 components share no intermediates at the expression level. This eliminates the superlinear optimize_rr_out bottleneck (e.g., 8.8s → 71ms for (ss|ds) prerequisite DAG). - build_libint.cc: fix compilation when only LIBINT_INCLUDE_RKB_ERI is defined (without LIBINT_INCLUDE_ERI): extend #ifdef guards for build_TwoPRep_2b_2k, add forward declaration, move make_descr to detail namespace, use if constexpr for component descriptor construction. - buildtest.h: add CodeGenProgress spinner showing elapsed time, function count, and current task name on stderr during code generation. - int_am.cmake: fix typo in OPT_AM variable reference.
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Apply the same optimization as HRR: since differentiation of a Gaussian depends only on that shell's quanta (not spectators), generate code once per unique differentiated shell and pass spectator dims at the call site. Verified: 295,944 assertions pass (Coulomb + ERI derivs + RKB integrals).
handle_trivial_nodes() used default_dims() (hardcoded "1") before
adapt_dims_() provided correct runtime dims ("lowdim"/"highdim").
Pass localdims through optimize_rr_out → handle_trivial_nodes.
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Implement 2-electron 4-center relativistic integrals with restricted kinetic balance condition (RKB).
Implement 2e 3-center relativistic integrals with RKB.