Merge pull request #263 from roman-ellerbrock/master

Memory leak in simplified fock routine
evaleev · Nov 9, 2023 · dc0e223 · dc0e223
2 parents f70cd32 + 56d2bf7
commit dc0e223
Showing 1 changed file with 3 additions and 0 deletions.
diff --git 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<libint2::Shell>& 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;