From 27d20cb5f23d58fac4b26fa6ab2b109f86c26c23 Mon Sep 17 00:00:00 2001 From: Eduard Valeyev Date: Wed, 20 May 2026 09:43:00 +0900 Subject: [PATCH] silence compiler warnings in molden.h and build_libint.cc - molden.h: use libint2::nbf and pass solid_harmonics_ordering() to INT_SOLIDHARMINDEX to match the current API and avoid deprecation warnings - build_libint.cc: mark build_R12kG12_2b_2k_separate as [[maybe_unused]] since it is only used under specific configurations --- include/libint2/lcao/molden.h | 5 +++-- src/bin/libint/build_libint.cc | 2 +- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/include/libint2/lcao/molden.h b/include/libint2/lcao/molden.h index 7566eab39..770a0a5d6 100644 --- a/include/libint2/lcao/molden.h +++ b/include/libint2/lcao/molden.h @@ -280,7 +280,7 @@ class Export { void initialize_bf_map() { atom2shell_ = BasisSet::atom2shell(atoms_, basis_); - const auto nao = BasisSet::nbf(basis_); + const auto nao = libint2::nbf(basis_); ao_map_.resize(nao); assert(nao == coefs_.rows()); const auto shell2ao = BasisSet::compute_shell2bf(basis_); @@ -314,7 +314,8 @@ class Export { ao_molden += 3; } else { FOR_SOLIDHARM_MOLDEN(l, m) - const auto ao_in_shell = libint2::INT_SOLIDHARMINDEX(l, m); + const auto ao_in_shell = libint2::INT_SOLIDHARMINDEX( + libint2::solid_harmonics_ordering(), l, m); ao_map_[ao_molden++] = ao + ao_in_shell; END_FOR_SOLIDHARM_MOLDEN } diff --git a/src/bin/libint/build_libint.cc b/src/bin/libint/build_libint.cc index 8b5ece9ea..04924a8ae 100644 --- a/src/bin/libint/build_libint.cc +++ b/src/bin/libint/build_libint.cc @@ -1782,7 +1782,7 @@ void build_R12kG12_2b_2k(std::ostream& os, #endif // LIBINT_INCLUDE_G12 #ifdef LIBINT_INCLUDE_G12 -void build_R12kG12_2b_2k_separate( +[[maybe_unused]] void build_R12kG12_2b_2k_separate( std::ostream& os, const std::shared_ptr& cparams, std::shared_ptr& iface) { // do not support this if the commutator integrals are needed