Skip to content

Silence compiler warnings in molden.h and build_libint.cc #420

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
evaleev wants to merge 1 commit into
base: master
Choose a base branch
from
+4 −3
Open

Silence compiler warnings in molden.h and build_libint.cc #420

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
5 changes: 3 additions & 2 deletions include/libint2/lcao/molden.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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_);
Expand Down Expand Up @@ -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
}
Expand Down
2 changes: 1 addition & 1 deletion src/bin/libint/build_libint.cc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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<CompilationParameters>& cparams,
std::shared_ptr<Libint2Iface>& iface) {
// do not support this if the commutator integrals are needed
Expand Down
Loading