cluster_expansion.cpp

   1 /*
   2  * Determination of lateral interaction parameters on a c(2x2) square lattice
   3  * using linear combinations to express each interaction and then counting
   4  * them in terms of cluster-expansion coefficients
   5  *
   6  * Michael Rieger, FHI, 2008
   7  * rieger@fhi-berlin.mpg.de
   8  *
   9  */
  10
  11 #include <iostream>
  12
  13
  14 #include "Lattice.h"
  15 #include "LatticeParser.h"
  16
  17 #include "Interactions.h"
  18 #include "InteractionsParser.h"
  19
  20 #include "SymmetryOperations.h"
  21
  22
  23 #include "Structure.h"
  24 #include "StructureParser.h"
  25
  26
  27
  28 void usage(const char *prog)
  29 {
  30         cerr << "usage: " << prog
  31                 << " structure-ini-file interactions-ini-file"
  32                 << endl;
  33
  34         exit(EXIT_FAILURE);
  35 }
  36
  37
  38 int main(int argc, char* argv[])
  39 {
  40         if (argc != 3)
  41                 usage(*argv);
  42
  43         try {
  44
  45                 cout << "parsing lattice" << endl;
  46                 LatticeParser latticeParser(argv[1]);
  47                 Lattice lattice = latticeParser.getLattice();
  48                 cout << "parsed!!" << endl;
  49                 cout << lattice;
  50
  51                 cout << "parsing interactions" << endl;
  52                 InteractionsParser interactionsParser(argv[2]);
  53                 Interactions interactions = interactionsParser.getInteractions();
  54
  55                 cout << "interactions (before assessment):" << endl << interactions << endl;
  56                 lattice.assessInteractions(interactions);
  57                 cout << "interactions (after assessment):" << endl << interactions;
  58
  59
  60
  61                 StructureParser structureParser(argv[1], argv[2]);
  62                 Structure structure = structureParser.getStructure();
  63
  64                 cout << structure.lattice << endl;
  65
  66                 cout << structure.onSiteEnergy << endl;
  67
  68
  69         }
  70         catch (exception& e) {
  71                 cerr << "FATAL: " << e.what() << endl;
  72                 exit(EXIT_FAILURE);
  73         }
  74
  75         exit(EXIT_SUCCESS);
  76 }