Merge branch 'develop' into stream-sync

src/QMCHamiltonians/tests/test_QMCHamiltonian.cpp

@@ -269,6 +269,19 @@ TEST_CASE("integrateListeners", "[hamiltonian]")
     auto sum_kinetic    = std::accumulate(kinetic.begin(), kinetic.end(), 0.0);
     auto sum_local_nrg  = std::accumulate(local_nrg.begin(), local_nrg.end(), 0.0);
     CHECK(sum_local_nrg == Approx(sum_local_pots + sum_kinetic));
+
+    // Here we test consistency between the per particle energies and the per hamiltonian energies
+    typename decltype(energies)::value_type hamiltonian_local_nrg_sum = 0.0;
+    typename decltype(energies)::value_type energies_sum = 0.0;
+    for (int iw = 0; iw < num_walkers; ++iw) {
+      hamiltonian_local_nrg_sum += ham_list[iw].getLocalEnergy();
+      energies_sum += energies[iw];
+    }
+
+    // the QMCHamiltonian.getLocalEnergy() contains the ion_potential as well.
+    sum_local_nrg += std::accumulate(ion_pots.begin(), ion_pots.end(), 0.0);
+    CHECK(sum_local_nrg == Approx(hamiltonian_local_nrg_sum));
+    CHECK(sum_local_nrg == Approx(energies_sum));
   }
 }