fixing doubling the MOs in znemo after the iterations..

m-a-d-n-e-s-s · Dec 3, 2023 · d108709 · d108709
1 parent 69ace58
commit d108709
Showing 1 changed file with 8 additions and 5 deletions.
diff --git a/src/apps/znemo/znemo.cc b/src/apps/znemo/znemo.cc
@@ -88,11 +88,14 @@ int main(int argc, char** argv) {
 
                 // compute the energy to get converged orbitals
                 double energy=0.0;
-                if (not analyze_only) energy=znemo->value();
-                auto zmos=znemo->read_reference();
-                for (int i=0; i<znemo->get_cparam().nalpha(); ++i) znemo->amo.push_back(zmos.first.get_mos()[i]);
-                for (int i=0; i<znemo->get_cparam().nbeta(); ++i) znemo->bmo.push_back(zmos.second.get_mos()[i]);
-                energy=znemo->analyze();
+                if (not analyze_only) {
+                    energy=znemo->value();
+                } else {
+                    auto zmos=znemo->read_reference();
+                    for (int i=0; i<znemo->get_cparam().nalpha(); ++i) znemo->amo.push_back(zmos.first.get_mos()[i]);
+                    for (int i=0; i<znemo->get_cparam().nbeta(); ++i) znemo->bmo.push_back(zmos.second.get_mos()[i]);
+                    energy=znemo->analyze();
+                }
 
                 if (world.rank()==0) {
                     printf("final energy   %12.8f\n", energy);