diff --git a/tests/hartree-fock/hartree-fock.cc b/tests/hartree-fock/hartree-fock.cc index 8fa4ec19d..0229fd866 100644 --- a/tests/hartree-fock/hartree-fock.cc +++ b/tests/hartree-fock/hartree-fock.cc @@ -651,6 +651,9 @@ Matrix compute_2body_fock_simple(const std::vector& shells, // exchange contribution to the Fock matrix is from {s1,s3,s2,s4} integrals engine.compute(shells[s1], shells[s3], shells[s2], shells[s4]); const auto* buf_1324 = buf[0]; + if (buf_1324 == nullptr) + continue; // if all integrals screened out, skip to next quartet + for(auto f1=0, f1324=0; f1!=n1; ++f1) { const auto bf1 = f1 + bf1_first;