From 51338976fb3515b1a8a517465b71d4378a5c8b1f Mon Sep 17 00:00:00 2001 From: Ryan Richard Date: Thu, 19 Feb 2026 13:51:41 -0600 Subject: [PATCH 1/2] Change default value for embed_normalization_into_coefficients --- include/libint2/shell.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/include/libint2/shell.h b/include/libint2/shell.h index 48d94583f..4ded258a1 100644 --- a/include/libint2/shell.h +++ b/include/libint2/shell.h @@ -766,7 +766,7 @@ struct Shell { /// @p _contr as given Shell(svector _alpha, svector _contr, std::array _O, - bool embed_normalization_into_coefficients = true) + bool embed_normalization_into_coefficients = Shell::do_enforce_unit_normalization()) : alpha(std::move(_alpha)), contr(std::move(_contr)), O(std::move(_O)) { // embed normalization factors into contraction coefficients if (embed_normalization_into_coefficients) From 391ae84850ad64c56908532de85a8322b37f0dc5 Mon Sep 17 00:00:00 2001 From: Ryan Richard Date: Fri, 20 Feb 2026 07:20:09 -0600 Subject: [PATCH 2/2] Clarify normalization parameter in Shell constructor Updated parameter documentation for Shell constructor to clarify the behavior of normalization. --- include/libint2/shell.h | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/include/libint2/shell.h b/include/libint2/shell.h index 4ded258a1..5dffbb8ef 100644 --- a/include/libint2/shell.h +++ b/include/libint2/shell.h @@ -761,12 +761,14 @@ struct Shell { max_ln_coeff = std::move(other.max_ln_coeff); return *this; } - /// @param embed_normalization_into_coefficients if true, will embed - /// normalization factors into coefficients, else will use the coefficients in - /// @p _contr as given + /// @param embed_normalization_into_coefficients is used to control whether + /// or not Shell should treat the coefficients as already normalized. If + /// embed_normalization_into_coefficients is true Shell will normalize the + /// primitives and update the coefficients to include the normalization, else + /// Shell will use the coefficients in @p _contr as given Shell(svector _alpha, svector _contr, std::array _O, - bool embed_normalization_into_coefficients = Shell::do_enforce_unit_normalization()) + bool embed_normalization_into_coefficients = true) : alpha(std::move(_alpha)), contr(std::move(_contr)), O(std::move(_O)) { // embed normalization factors into contraction coefficients if (embed_normalization_into_coefficients)