Changes in src/config.cpp [a1fe77:2746be]

File:

• src/config.cpp (modified) (10 diffs, 1 prop)

src/config.cpp

@@ -23 +23 @@
   configpath[0]='\0';
   configname[0]='\0';
+  basis="3-21G";
   
   FastParsing = false;
@@ -35 +36 @@
   DoFullCurrent=0;
   DoWannier=0;
-  DoConstrainedMD=0;
   CommonWannier=0;
   SawtoothStart=0.01;
@@ -518 +518 @@
   }
   
-  if (ParseForParameter(verbose,file,"DoConstrainedMD", 0, 1, 1, int_type, &(config::DoConstrainedMD), 1, optional))
-    if (config::DoConstrainedMD < 0) 
-      config::DoConstrainedMD = 0;
   ParseForParameter(verbose,file,"MaxOuterStep", 0, 1, 1, int_type, &(config::MaxOuterStep), 1, critical);
   if (!ParseForParameter(verbose,file,"Deltat", 0, 1, 1, double_type, &(config::Deltat), 1, optional))
@@ -975 +972 @@
 
 /** Stores all elements of config structure from which they can be re-read.
- * \param output open output *file stream to write to
+ * \param *filename name of file
  * \param *periode pointer to a periodentafel class with all elements
  * \param *mol pointer to molecule containing all atoms of the molecule 
  */
-bool config::Save(ofstream *output, periodentafel *periode, molecule *mol) const
+bool config::Save(const char *filename, periodentafel *periode, molecule *mol) const
 {
   bool result = true;
         // bring MaxTypes up to date
         mol->CountElements();
+  ofstream *output = NULL;
+  output = new ofstream(filename, ios::out);
   if (output != NULL) {
     *output << "# ParallelCarParinello - main configuration file - created with molecuilder" << endl;
@@ -1000 +999 @@
     *output << "DoPerturbation\t" << config::DoPerturbation << "\t# Do perturbation calculate and determine susceptibility and shielding" << endl;
     *output << "DoFullCurrent\t" << config::DoFullCurrent << "\t# Do full perturbation" << endl;
-    *output << "DoConstrainedMD\t" << config::DoConstrainedMD << "\t# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD" << endl;
     *output << "CommonWannier\t" << config::CommonWannier << "\t# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center" << endl;
     *output << "SawtoothStart\t" << config::SawtoothStart << "\t# Absolute value for smooth transition at cell border " << endl;
@@ -1072 +1070 @@
     else
       result = result && mol->OutputTrajectories(output);
+    output->close();
+    output->clear();
+    delete(output);
     return result;
   } else
@@ -1079 +1080 @@
 /** Stores all elements in a MPQC input file.
  * Note that this format cannot be parsed again.
- * \param output open output *file stream to write to
+ * \param *filename name of file (without ".in" suffix!)
  * \param *mol pointer to molecule containing all atoms of the molecule 
  */
-bool config::SaveMPQC(ofstream *output, molecule *mol) const
+bool config::SaveMPQC(const char *filename, molecule *mol) const
 {
   int ElementNo = 0;
   int AtomNo;
   atom *Walker = NULL;
-  element *runner = mol->elemente->start;
+  element *runner = NULL;
   Vector *center = NULL;
-
+  ofstream *output = NULL;
+  stringstream *fname = NULL;
+  
+  // first without hessian
+  fname = new stringstream;
+  *fname << filename << ".in";
+  output = new ofstream(fname->str().c_str(), ios::out);
   *output << "% Created by MoleCuilder" << endl;
   *output << "mpqc: (" << endl;
@@ -1095 +1102 @@
   *output << "\tdo_gradient = yes" << endl;
   *output << "\tmole<CLHF>: (" << endl;
-  *output << "\t\tmolecule<Molecule>: (" << endl;
-  *output << "\t\t\tunit = " << (IsAngstroem ? "angstrom" : "bohr" ) << endl;
-  *output << "\t\t\t{ atoms geometry } = {" << endl;
+  *output << "\t\tmaxiter = 200" << endl;
+  *output << "\t\tbasis = $:basis" << endl;
+  *output << "\t\tmolecule = $:molecule" << endl;
+  *output << "\t)" << endl;
+  *output << ")" << endl;
+  *output << "molecule<Molecule>: (" << endl;
+  *output << "\tunit = " << (IsAngstroem ? "angstrom" : "bohr" ) << endl;
+  *output << "\t{ atoms geometry } = {" << endl;
   center = mol->DetermineCenterOfAll(output);
   // output of atoms
+  runner = mol->elemente->start;
   while (runner->next != mol->elemente->end) { // go through every element
     runner = runner->next;
@@ -1110 +1123 @@
         if (Walker->type == runner) { // if this atom fits to element
           AtomNo++;
-          *output << "\t\t\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
+          *output << "\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
         }
       }
@@ -1116 +1129 @@
   }
   delete(center);
-  *output << "\t\t\t}" << endl;
-  *output << "\t\t)" << endl;
-  *output << "\t\tbasis<GaussianBasisSet>: (" << endl;
-  *output << "\t\t\tname = \"STO-3G\"" << endl;
-  *output << "\t\t\tmolecule = $:mpqc:mole:molecule" << endl;
-  *output << "\t\t)" << endl;
+  *output << "\t}" << endl;
+  *output << ")" << endl;
+  *output << "basis<GaussianBasisSet>: (" << endl;
+  *output << "\tname = \"" << basis << "\"" << endl;
+  *output << "\tmolecule = $:molecule" << endl;
+  *output << ")" << endl;
+  output->close();
+  delete(output);
+  delete(fname);
+
+  // second with hessian
+  fname = new stringstream;
+  *fname << filename << ".hess.in";
+  output = new ofstream(fname->str().c_str(), ios::out);
+  *output << "% Created by MoleCuilder" << endl;
+  *output << "mpqc: (" << endl;
+  *output << "\tsavestate = no" << endl;
+  *output << "\tdo_gradient = yes" << endl;
+  *output << "\tmole<CLHF>: (" << endl;
+  *output << "\t\tmaxiter = 200" << endl;
+  *output << "\t\tbasis = $:basis" << endl;
+  *output << "\t\tmolecule = $:molecule" << endl;
+  *output << "\t)" << endl;
+  *output << "\tfreq<MolecularFrequencies>: (" << endl;
+  *output << "\t\tmolecule=$:molecule" << endl;
   *output << "\t)" << endl;
   *output << ")" << endl;
+  *output << "molecule<Molecule>: (" << endl;
+  *output << "\tunit = " << (IsAngstroem ? "angstrom" : "bohr" ) << endl;
+  *output << "\t{ atoms geometry } = {" << endl;
+  center = mol->DetermineCenterOfAll(output);
+  // output of atoms
+  runner = mol->elemente->start;
+  while (runner->next != mol->elemente->end) { // go through every element
+    runner = runner->next;
+    if (mol->ElementsInMolecule[runner->Z]) { // if this element got atoms
+      ElementNo++;
+      AtomNo = 0;
+      Walker = mol->start;
+      while (Walker->next != mol->end) { // go through every atom of this element
+        Walker = Walker->next;
+        if (Walker->type == runner) { // if this atom fits to element
+          AtomNo++;
+          *output << "\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
+        }
+      }
+    }
+  }
+  delete(center);
+  *output << "\t}" << endl;
+  *output << ")" << endl;
+  *output << "basis<GaussianBasisSet>: (" << endl;
+  *output << "\tname = \"3-21G\"" << endl;
+  *output << "\tmolecule = $:molecule" << endl;
+  *output << ")" << endl;
+  output->close();
+  delete(output);
+  delete(fname);
+  
   return true;
 };