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 #include <memory>
  13
  14
  15 #include "Lattice.h"
  16 #include "LatticeParser.h"
  17
  18 #include "Interactions.h"
  19 #include "InteractionsParser.h"
  20
  21 #include "SymmetryOperations.h"
  22
  23
  24 #include "Structure.h"
  25 #include "StructureParser.h"
  26
  27
  28
  29 void usage(const char *prog)
  30 {
  31         cerr << "usage: " << prog
  32                 << " structure-ini-file interactions-ini-file"
  33                 << endl;
  34
  35         exit(EXIT_FAILURE);
  36 }
  37
  38
  39 int main(int argc, char* argv[])
  40 {
  41         if (argc != 3)
  42                 usage(*argv);
  43
  44         try {
  45
  46                 cout << "parsing lattice" << endl;
  47                 LatticeParser latticeParser(argv[1]);
  48                 Lattice *lattice = latticeParser.getLattice();
  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                 StructureParser structureParser(argv[1], argv[2]);
  61                 Structure structure = structureParser.getStructure();
  62
  63                 cout << structure.lattice << endl;
  64                 cout << structure.onSiteEnergy << endl;
  65         }
  66         catch (exception& e) {
  67                 cerr << "FATAL: " << e.what() << endl;
  68                 exit(EXIT_FAILURE);
  69         }
  70
  71         exit(EXIT_SUCCESS);
  72 }