Merge pull request QMCPACK#3752 from ye-luo/fix-issue-125

Improve LatticeAnalyzer error handling / Fix issue 318
williamfgc · Jan 22, 2022 · 6aef5af · 6aef5af
2 parents 35331d1 + acb9193
commit 6aef5af
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/src/Particle/Lattice/LatticeAnalyzer.h b/src/Particle/Lattice/LatticeAnalyzer.h
@@ -259,6 +259,9 @@ inline void find_reduced_basis(TinyVector<TinyVector<T, 3>, 3>& rb)
     if (!changed && !found_shorter_base(rb))
       return;
   }
+
+  throw std::runtime_error("Reduced basis not found in allowed number of iterations. "
+                           "Check unit cell or contact a developer.");
 }
 
 } // namespace qmcplusplus