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Relativistic 2e integrals #399

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Relativistic 2e integrals #399

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9e91fb7
Set-up preprocessor macro for defining RKB ERIs
kshitij-05 Feb 5, 2026
7941816
Can generate code for `(LL|SS)` type integral, i.e., `(μ ν | (σ.p)κ (…
kshitij-05 Feb 7, 2026
05e9ff5
bugfix: added the missing `make_descr<Coulombσpσp_Descr>`
kshitij-05 Feb 9, 2026
f3274a9
`Engine` can initialize for coulomb_opop operator
kshitij-05 Feb 10, 2026
2bf62f6
use and invoke correct `buildfnptr`s if engine is initialized with`Op…
kshitij-05 Feb 11, 2026
b6c376b
Apply @loriab 's review suggestions
kshitij-05 Feb 11, 2026
0aa7b83
Added unittest for `Operator::coulomb_opop` and fixed logic errors in…
kshitij-05 Feb 14, 2026
62142d9
bugfix: revert incorrect braket swapping criteria for `Operator::coul…
kshitij-05 Feb 14, 2026
b2b79ab
generate code for missing contracted kernels for `deriv(>0)-eri` + cl…
kshitij-05 Feb 18, 2026
d4247b0
reverted allowing contracted shells for Coulombσpσp and use additiona…
kshitij-05 Feb 20, 2026
054b8eb
can generate code for all small component RKB ERIs i.e.,`(SS|SS)`
kshitij-05 Feb 21, 2026
60e2117
Can evaluate `(SS|SS)` integrals. Only for `STANDARD` shell quartet f…
kshitij-05 Mar 1, 2026
509cb00
Merge master. Resolves conflicts in `build_libint.cc` and `CMakelists…
kshitij-05 Mar 1, 2026
e29428a
cleanup: Remove debugging statements from `RKB Coulomb integrals` tes…
kshitij-05 Mar 9, 2026
921da58
Optimize RKB integral code generation: braket symmetry + disable CSE …
kshitij-05 Mar 21, 2026
201114c
Speed up code generation: cache type dispatch in Strategy::optimal_rr
kshitij-05 Mar 21, 2026
3af95c6
Add process-level parallel code generation for build_libint
kshitij-05 Mar 21, 2026
e696004
Add LIBINT2_NUM_WORKERS CMake option for parallel code generation
kshitij-05 Mar 21, 2026
41f1dad
Revert parallel code generation (incomplete prerequisite handling)
kshitij-05 Mar 22, 2026
971b10d
Rewrite RKB integrals to use AM-shifted ERIs instead of DerivGauss
kshitij-05 Mar 26, 2026
582bbb5
[skip ci] Add post-processing pipeline for RKB generated code optimiz…
kshitij-05 Mar 28, 2026
eb242c9
Replace monolithic σ·p CRs with two-stage σpHRR recurrence relation
kshitij-05 Mar 30, 2026
9442fac
Optimize codegen: CGF-only σpHRR, label cache, O(log N) prereq dedup
kshitij-05 Mar 31, 2026
d4ac10c
Stage-based prereq function splitting (VRR/HRR/σpHRR) for parallel co…
kshitij-05 Apr 1, 2026
6a23582
Runtime σ·p integral evaluation via SigmaPEngine (include/libint2/sig…
kshitij-05 Apr 1, 2026
295a3b8
Merge master, resolve conflicts by taking master for all compiler/eng…
kshitij-05 Apr 1, 2026
f606f07
Remove RKB code generation infrastructure, keep only SigmaPEngine run…
kshitij-05 Apr 1, 2026
d616cd1
Runtime σ.p integral evaluation via SigmaPEngine (include/libint2/sig…
kshitij-05 Apr 1, 2026
3194cad
Runtime σ.p integral evaluation via SigmaPEngine (include/libint2/sig…
kshitij-05 Apr 1, 2026
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