Merge pull request #82 from shiozaki/mep_quickfix

quick fix for mep_direction = 0
qsimulate-open · Jul 25, 2018 · 9348d8f · 9348d8f
2 parents 09e0639 + c07a4c6
commit 9348d8f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/opt/optinfo.h b/src/opt/optinfo.h
@@ -215,7 +215,7 @@ class OptInfo : public GradInfo {
       if (opttype_->is_mep()) {
         // parameters for MEP calculations (Gonzalez, Schlegel)
         mep_direction_ = idat->get<int>("mep_direction", 1);
-        if (hess_approx_)
+        if (hess_approx_ && mep_direction_ != 0)
           throw std::runtime_error("MEP calculation should be started with Hessian eigenvectors");
       } else {
         // initialize the values