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Add operator kernel delcgtga_delcgtgb - #448
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Two-geminal generalization of delcgtg2: (Delta . CGTG a) . (Delta . CGTG b),
with params std::array<ContractedGaussianGeminal,2>{a, b}.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Checks against delcgtg2: for a = b the integrals must reproduce delcgtg2(a); for a != b they must be symmetric in (a, b) and satisfy the polarization identity (Del g_a).(Del g_b) = (delcgtg2(g_a + g_b) - delcgtg2(g_a) - delcgtg2(g_b)) / 2 Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
…ter set(Operator) - drop the empty default params of delcgtga_delcgtgb (like delcgtg2), so an engine constructed without params throws instead of silently producing zeros - init_core_ints_params: descriptive errors for missing/wrong-typed params and negative geminal exponents for delcgtg2 and delcgtga_delcgtgb - Engine::set(Operator) resets core_ints_params_, so params of the previous operator (e.g. delcgtg2's geminal) are no longer used by the new operator - share the compute2 case of delcgtg2 and delcgtga_delcgtgb - fix the doc of delcgtga_delcgtgb (gradient, not Laplacian; relation to delcgtg2) - test: 1st derivatives, required/validated params, set(Operator)
…piled library With LIBINT2_DOES_NOT_INLINE_ENGINE, enforce_params_type was only instantiated for empty params, so constructing an Engine for delcgtg2 or delcgtga_delcgtgb (which have no default params and must be constructed with params) failed to link against libint2-cxx.
evaleev
approved these changes
Oct 25, 2026
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Adding a generalisation of the (del CGTG)^2 kernel allowing for two different expansions of the contracted GTGs