Relativistic 2e 3- and 4-center integrals#399

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kshitij-05 wants to merge 46 commits into

kshitij/feature/2e_rkb_ints

Commits on Feb 5, 2026

Set-up preprocessor macro for defining RKB ERIs
kshitij-05
committed

Commits on Feb 7, 2026

Can generate code for `(LL|SS)` type integral, i.e., `(μ ν | (σ.p)κ (σ.p)λ)`
kshitij-05
committed

Commits on Feb 9, 2026

bugfix: added the missing `make_descr<Coulombσpσp_Descr>`
kshitij-05
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Commits on Feb 10, 2026

`Engine` can initialize for coulomb_opop operator
kshitij-05
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Commits on Feb 11, 2026

Commits on Feb 14, 2026

Commits on Feb 18, 2026

generate code for missing contracted kernels for `deriv(>0)-eri` + cleanup
kshitij-05
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Commits on Feb 21, 2026

Commits on Mar 1, 2026

Commits on Mar 9, 2026

cleanup: Remove debugging statements from `RKB Coulomb integrals` test and more cleanup
kshitij-05
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Commits on Mar 21, 2026

Optimize RKB integral code generation: braket symmetry + disable CSE + progress bar + sign fix
kshitij-05
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Commits on Apr 3, 2026

DerivGaussV2: HRR-like code-sharing for derivative Gaussians
kshitij-05
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Commits on Apr 10, 2026

Commits on Apr 17, 2026

Add op_coulomb_op: 9-component Gaunt LS bilinear integral
kshitij-05
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Commits on Apr 26, 2026

Commits on Apr 30, 2026

Commits on May 12, 2026

3-center integrals in RKB basis
kshitij-05
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Commits on Jun 6, 2026

Commits on Jun 8, 2026

Commits on Jun 9, 2026