read_patrick.cpp

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/* 
 * @BEGIN LICENSE
 *
 * Copyright (C) 2014-2015  Ward Poelmans
 *
 * This file is part of v2DM-DOCI.
 * 
 * v2DM-DOCI is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * Foobar is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with Foobar.  If not, see <http://www.gnu.org/licenses/>.
 *
 * @END LICENSE
 */

#include <cassert>
#include <cstring>
#include <fstream>
#include <sstream>
#include <getopt.h>
#include <iostream>

// from CheMPS2
#include "Hamiltonian.h"
#include "OptIndex.h"

int main(int argc,char **argv)
{
   using std::cout;
   using std::endl;

   cout.precision(10);

   std::string one;
   std::string two;
   std::string output;
   int L(0), N(0);

   struct option long_options[] =
   {
      {"one",  required_argument, 0, '1'},
      {"two",  required_argument, 0, '2'},
      {"output",  required_argument, 0, 'o'},
      {"orbitals",  required_argument, 0, 'l'},
      {"particles",  required_argument, 0, 'n'},
      {"help",  no_argument, 0, 'h'},
      {0, 0, 0, 0}
   };

   int i,j;

   while( (j = getopt_long (argc, argv, "h1:2:o:l:n:", long_options, &i)) != -1)
      switch(j)
      {
         case 'h':
         case '?':
            cout << "Usage: " << argv[0] << " [OPTIONS]\n"
               "\n"
               "    -1, --one=one-electron          One-electron integrals\n"
               "    -2, --two=two-electron          Two-electron integrals\n"
               "    -o, --output=output-file        Set output filename\n"
               "    -l, --orbitals=num              Set the number of orbitals\n"
               "    -n, --particles=num             Set the number of particles\n"
               "    -h, --help                      Display this help\n"
               "\n";
            return 0;
            break;
         case '1':
            one = optarg;
            break;
         case '2':
            two = optarg;
            break;
         case 'o':
            output = optarg;
            break;
         case 'l':
            L = atoi(optarg);
            break;
         case 'n':
            N = atoi(optarg);
            break;
      }

   /*
   if(one.empty() || two.empty() || output.empty() || !L || !N)
   {
      cout << "Read --help!" << endl;
      return 1;
   }

   assert(L>0 && N>0);

   cout << "Reading one-electron: " << one << endl;
   cout << "Reading two-electron: " << two << endl;
   cout << "L = " << L << "\tN = " << N << endl;

   const std::vector<int> orb2irrep(L, 0);
   */

   auto ham = CheMPS2::Hamiltonian(one);
   ham.setNe(8);

   /*
   auto ham = CheMPS2::Hamiltonian(L, 0, orb2irrep.data());
   ham.reset();
   ham.setNe(N);
   ham.setEconst(7.6349206349);

   std::ifstream onefile(one);
   string line;

   while(getline(onefile, line))
   {
      std::istringstream ss(line);
      int a, b;
      double val;

      ss >> a >> b >> val;

//      cout << "a=" << a << " b=" << b << " val=" << val << endl;
      ham.setTmat(a-1,b-1,val);
   }

   onefile.close();

   std::ifstream twofile(two);

   while(getline(twofile, line))
   {
      std::istringstream ss(line);
      int a, b, c, d;
      double val;

      ss >> a >> b >> c >> d >> val;

      ham.setVmat(a-1,b-1,d-1,c-1,val);
   }

   twofile.close();
   */

   cout << "Writing to " << output << endl;
   ham.save2(output);

   return 0;
}

/* vim: set ts=3 sw=3 expandtab :*/