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 #include "Lattice.h"
  14 #include "LatticeParser.h"
  15
  16 #include "Interactions.h"
  17 #include "InteractionsParser.h"
  18
  19 #include "Symmetry.h"
  20
  21
  22
  23 void usage(const char *prog)
  24 {
  25         cerr << "usage: " << prog
  26                 << " structure-ini-file interactions-ini-file"
  27                 << endl;
  28
  29         exit(EXIT_FAILURE);
  30 }
  31
  32
  33 int main(int argc, char* argv[])
  34 {
  35         if (argc != 3)
  36                 usage(*argv);
  37
  38         try {
  39                 LatticeParser latticeParser(argv[1]);
  40                 Lattice lattice = latticeParser.getLattice();
  41                 cout << lattice;
  42
  43                 InteractionsParser interactionsParser(argv[2]);
  44                 Interactions interactions = interactionsParser.getInteractions();
  45
  46                 cout << "interactions (before assessment):" << endl << interactions << endl;
  47                 lattice.assessInteractions(interactions);
  48                 cout << "interactions (after assessment):" << endl << interactions;
  49
  50         }
  51         catch (exception& e) {
  52                 cerr << "FATAL: " << e.what() << endl;
  53                 exit(EXIT_FAILURE);
  54         }
  55
  56         exit(EXIT_SUCCESS);
  57 }