Cloning an atom preserves its Cartesians. Partial psi4#1093 fix.

JonathonMisiewicz · Jul 26, 2018 · ffd8d60 · ffd8d60
1 parent 6211f25
commit ffd8d60
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/psi4/src/psi4/libmints/coordentry.h b/psi4/src/psi4/libmints/coordentry.h
@@ -369,6 +369,8 @@ class ZMatrixEntry : public CoordEntry {
                                                   atoms[ato_->entry_number()], aval_->clone(map),
                                                   atoms[dto_->entry_number()], dval_->clone(map));
         }
+        if (computed_)
+            temp->set_coordinates(coordinates_[0], coordinates_[1], coordinates_[2]);
         return temp;
     }
 };