Merge pull request CompFUSE#329 from PDoakORNL/HInteraction_fix

fix HInteractions to include minus_r terms

Some possible issues on NVIDIA for CTINT

include/dca/phys/models/analytic_hamiltonians/util.hpp

@@ -53,8 +53,14 @@ void initializeSingleBandHint(
   for (const auto& vec : nn_vec) {
     std::vector<double> nn_vec_translated =
         domains::cluster_operations::translate_inside_cluster(vec, super_basis);
-    nn_index.push_back(
-        domains::cluster_operations::index(nn_vec_translated, elements, domains::BRILLOUIN_ZONE));
+    int r = domains::cluster_operations::index(nn_vec_translated, elements, domains::BRILLOUIN_ZONE);
+    int minus_r = RDmn::parameter_type::subtract(r, origin);
+
+    // Ensure that r and minus_r are added only if they are distinct
+    nn_index.push_back(r);
+    if (r != minus_r) {
+      nn_index.push_back(minus_r);
+    }
   }
 
   // Set all elements to zero.
@@ -82,9 +88,9 @@ void initializeSingleBandHint(
   H_int(0, 1, 0, 0, origin) = U;
 }
 
-}  // util
-}  // models
-}  // phys
-}  // dca
+}  // namespace util
+}  // namespace models
+}  // namespace phys
+}  // namespace dca
 
 #endif  // DCA_PHYS_MODELS_ANALYTIC_HAMILTONIANS_UTIL_HPP

test/test_automation/ci/run_step.sh

@@ -54,7 +54,7 @@ case "$1" in
     esac
 
     # Path to QMC_DATA in self-hosted CI system and point at minimum gcc-9
-    if [[ "$HOST_NAME" =~ (v100-ci) ]]
+    if [[ "$HOST_NAME" =~ (v100-again) ]]
     then
 	# use gcc-12
       export PATH=/home/epd/spack/opt/spack/linux-ubuntu20.04-cascadelake/gcc-12.2.0/gcc-12.2.0-cx7pjxgmemcce4tohlmsekuo5qvgjqbl/bin:/home/epd/spack/opt/spack/linux-ubuntu20.04-cascadelake/gcc-12.2.0/ninja-1.11.1-plzpokehn3kdbcviteppqntkqun5752f/bin:/home/epd/spack/opt/spack/linux-ubuntu20.04-cascadelake/gcc-12.2.0/cmake-3.25.0-xlxorwhfz5jxpyx65ypsh2horyo7n3ef/bin:$PATH