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loriab
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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.
Add a static type_index → visit function cache in optimal_rr(). After the first vertex of each C++ type is matched via the linear mpl::for_each scan over MasterIntegralTypeList (~48 types with dynamic_pointer_cast each), subsequent vertices of the same type dispatch directly to the matching handler. This eliminates ~31 wasted dynamic_pointer_cast calls per vertex in RKB prerequisite DAGs where all vertices are TwoPRep_11_11_sq.
Add LIBINT_NUM_WORKERS/LIBINT_WORKER_ID env vars to partition shell quartets across multiple build_libint processes. Each worker generates code for its subset of RKB quartets and writes iface fragments to separate files. Worker 0 then merges all fragments and produces the final interface headers. Non-RKB integrals (onebody, ERI) are generated by all workers (duplicated but fast). Only the RKB quartet loop is partitioned since it dominates generation time at higher AM. Includes bin/build_libint_parallel.sh wrapper script that manages the two-phase workflow: workers 1..N-1 run in parallel, then worker 0 merges. Measured 2.8x speedup with 4 workers at RKB_MAX_AM=2 (334s -> 118s).
When LIBINT2_NUM_WORKERS > 1, the export step runs build_libint via the build_libint_parallel.sh wrapper, launching N parallel workers. Usage: cmake -S . -B build -DLIBINT2_NUM_WORKERS=4 Default is 1 (serial, same behavior as before).
Removes LIBINT2_NUM_WORKERS, WorkerConfig, build_libint_parallel.sh, and all worker partitioning logic. The process-level parallelism produced incomplete output (missing CR header files) because generate_rr_code needs external symbols from ALL quartets but workers only discover their subset. Retains: type dispatch cache, CSE disable, braket tiebreaker, progress bar.
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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.