Changes in src/Parser/MpqcParser.cpp [fac58f:e3c4c5]

File:

• src/Parser/MpqcParser.cpp (modified) (2 diffs)

src/Parser/MpqcParser.cpp ¶

@@ -309 +309 @@
     *file << "% Created by MoleCuilder" << endl;
     *file << "mpqc: (" << endl;
+    *file << "\tcheckpoint = no" << endl;
     *file << "\tsavestate = " << getParams().getParameter(MpqcParser_Parameters::savestateParam) << endl;
     *file << "\tdo_gradient = " << getParams().getParameter(MpqcParser_Parameters::do_gradientParam) << endl;
@@ -374 +375 @@
       ELOG(0, "Unknown level of theory requested for MPQC output file.");
     }
+    const std::string jobtype = getParams().getParameter(MpqcParser_Parameters::jobtypeParam);
+    if (jobtype == getParams().getJobtypeName(MpqcParser_Parameters::Optimization)) {
+      *file << "\t% optimizer object for the molecular geometry" << endl;
+      *file << "\topt<QNewtonOpt>: (" << endl;
+      *file << "\t\tfunction = $..:mole" << endl;
+      *file << "\t\tupdate<BFGSUpdate>: ()" << endl;
+      *file << "\t\tconvergence<MolEnergyConvergence>: (" << endl;
+      *file << "\t\t\tcartesian = yes" << endl;
+      *file << "\t\t\tenergy = $..:..:mole" << endl;
+      *file << "\t\t)" << endl;
+      *file << "\t)" << endl;
+    }
     *file << ")" << endl;
     *file << "molecule<Molecule>: (" << endl;