Merge pull request QMCPACK#3505 from anbenali/Convert4qmcGuessH5Format

Convert4qmc guess h5 format
PDoakORNL · Oct 3, 2021 · aca1bf6 · aca1bf6
2 parents 618cdb2 + 2318723
commit aca1bf6
Showing 1 changed file with 2 additions and 15 deletions.
diff --git a/src/QMCTools/convert4qmc.cpp b/src/QMCTools/convert4qmc.cpp
@@ -219,6 +219,7 @@ int main(int argc, char** argv)
         {
           WARNMSG("Creating LCAOHDFParser")
           parser = std::make_unique<LCAOHDFParser>(argc, argv);
+          h5      = true;
         }
         else if (ext == "out")
         {
@@ -302,21 +303,7 @@ int main(int argc, char** argv)
       }
       else
       {
-        parser->addJastrow = false;
-        jastrow            = "noj";
-        parser->WFS_name   = jastrow;
-        if (parser->PBC)
-        {
-          std::cout << "Generating Inputs for Supertwist  with coordinates:" << parser->STwist_Coord[0] << "  "
-                    << parser->STwist_Coord[1] << "  " << parser->STwist_Coord[2] << std::endl;
-          parser->dumpPBC(psi_tag, ion_tag);
-        }
-        else
-          parser->dump(psi_tag, ion_tag);
-        parser->dumpStdInput(psi_tag, ion_tag);
-
-        parser->addJastrow = true;
-        jastrow            = "j";
+        parser->addJastrow = addJastrow;
         parser->WFS_name   = jastrow;
         if (parser->PBC)
         {