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TennoGmEval: fix Yukawa core integrals for U < 1e-7 at small T (#444); remove the Gaussian-fit fallback #447

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Merged
evaleev merged 5 commits into from
Oct 25, 2026
Merged

TennoGmEval: fix Yukawa core integrals for U < 1e-7 at small T (#444); remove the Gaussian-fit fallback #447

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f57d428
TennoGmEval: expand in U about the Boys function for U < Umin (#444)
evaleev Oct 24, 2026
fa0af25
TennoGmEval: no NaN from the upward recursion on overflow; thread-saf…
evaleev Oct 24, 2026
4389017
TennoGmEval: remove the Gaussian-fit fallback
evaleev Oct 25, 2026
2208e46
TennoGmEval: compute x^2 - T from x in the scaled erfc products
evaleev Oct 25, 2026
0590289
Merge remote-tracking branch 'origin/master' into fix/tenno-small-U
evaleev Oct 25, 2026
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Expand Up @@ -4,6 +4,9 @@
Following is a brief summary of changes made in each release of Libint.

- unreleased:
- PR #447: TennoGmEval (Yukawa/Slater core integrals) fixed for U < 1e-7 at small T (#444) and no
longer returns NaN for large U and T; the slow, thread-unsafe Gaussian-fit fallback
is replaced by series expansions
- PR #449: generated and generic RR functions declare their target LIBINT2_RESTRICT (new config.h
macro), up to ~1.2x faster high-am and derivative ERIs
- PR #446: a value of 0 for LIBINT2_OPT_AM (or for the per-class LIBINT2_<class>_MAX_AM /
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