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clearer documentation of Shell ctor's embed_normalization_into_coefficients parameter #402

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Merged
evaleev merged 2 commits into from
Feb 23, 2026
Merged

clearer documentation of Shell ctor's embed_normalization_into_coefficients parameter #402

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5133897
Change default value for embed_normalization_into_coefficients
ryanmrichard Feb 19, 2026
391ae84
Clarify normalization parameter in Shell constructor
ryanmrichard Feb 20, 2026
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8 changes: 5 additions & 3 deletions include/libint2/shell.h
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Original file line number Diff line number Diff line change
Expand Up @@ -761,9 +761,11 @@ 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<real_t> _alpha, svector<Contraction> _contr,
std::array<real_t, 3> _O,
bool embed_normalization_into_coefficients = true)
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