qmcfinitesize.cpp File Reference

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Typedefs
using	RealType = QMCTraits::RealType
using	PosType = QMCTraits::PosType
using	Grid_t = SkParserBase::Grid_t

Functions
int	main (int argc, char **argv)

Typedef Documentation

Grid_t

using Grid_t = SkParserBase::Grid_t

Definition at line 49 of file qmcfinitesize.cpp.

PosType

using PosType = QMCTraits::PosType

Definition at line 48 of file qmcfinitesize.cpp.

RealType

using RealType = QMCTraits::RealType

Definition at line 47 of file qmcfinitesize.cpp.

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

Definition at line 51 of file qmcfinitesize.cpp.

References APP_ABORT, OHMMS::Controller, Communicate::finalize(), Communicate::initialize(), QMCAppBase::parse(), and Random.

{
  OHMMS::Controller->initialize(argc, argv);
  Random.init(-1);
  std::cout.setf(std::ios::scientific, std::ios::floatfield);
  std::cout.setf(std::ios::right, std::ios::adjustfield);
  std::cout.precision(12);

  std::unique_ptr<SkParserBase> skparser(nullptr);

  bool show_usage = false;
  bool show_warn  = false;
  std::string skname;
  std::string skfile;
  /* For a successful execution of the code, atleast 3 arguments will need to be
   * provided along with the executable. Therefore, print usage information if
   * argc is less than 4.
   */
  if (argc < 4)
  {
    std::cout << "Insufficient number of arguments.\n\n";
    show_usage = true;
  }
  else
  {
    int iargc      = 2;
    bool skf_found = false;
    while (iargc + 1 < argc)
    {
      std::string a(argv[iargc]);
      std::string anxt(argv[iargc + 1]);
      if (a == "--ascii")
      {
        skparser = std::make_unique<SkParserASCII>();
        skfile   = anxt;
        if (skf_found)
          show_warn = true;
        skf_found = true;
      }
      else if (a == "--scalardat")
      {
        skparser = std::make_unique<SkParserScalarDat>();
        skfile   = anxt;
        if (skf_found)
          show_warn = true;
        skf_found = true;
      }
      else if (a == "--hdf5")
      {
        skparser = std::make_unique<SkParserHDF5>();
        skfile   = anxt;
        if (skf_found)
          show_warn = true;
        skf_found = true;
      }
      else if (a == "--skname")
      {
        skname = anxt;
      }
      else
      {
        std::cout << "Unrecognized flag '" << a << "'.\n\n";
        show_usage = true;
      }
      iargc += 2;
    }
  }

  if (show_usage)
  {
    std::cout << "Usage:  qmcfinitesize [main.xml] --[skformat] [SK_FILE] --[optional_arg] [option]\n";
    std::cout << "  [main.xml]\n";
    std::cout << "    input file to qmcpack corresponding that calculated S(k) data. ";
    std::cout << "  [skformat]\n";
    std::cout << "    ascii:      S(k) given in kx ky kz sk sk_err format.  Header necessary.\n";
    std::cout << "    scalardat:  File containing skall elements with energy.pl output format.\n";
    std::cout << "    hdf5:       stat.h5 file containing skall data.\n";
    std::cout << "  [SK_FILE]\n";
    std::cout << "    filename containing the S(k) data\n";
    std::cout << "  [optional_args]\n";
    std::cout << "    --skname:     in the stat.h5, the S(k) group name. Set to \"name\" defined in qmcpack input file "
                 "where SkAll estimator was specified\n";
    std::cout << "  [option]\n";
    std::cout << "    option corresonding to the optional_arg\n";
    std::cout << "---------------------------\n";
    std::cout << "Examples:\n";
    std::cout << "  qmcfinitesize qmc.in.xml --hdf5 qmc.g000.s000.stat.h5 --skname SkAll\n";
    std::cout << "  qmcfinitesize qmc.in.xml --ascii processed_sk.dat\n";
    return 0;
  }

  if (show_warn)
    std::cout << "WARNING:  multiple skformats were provided. All but the last will be ignored.\n\n";

  if (!skname.empty())
    skparser->setName(skname);
  skparser->parse(skfile);

  if (skparser == NULL)
  {
    APP_ABORT("qmcfinitesize:  skparser failed to initialize");
  }

  QMCFiniteSize qmcfs(skparser.get());
  qmcfs.parse(std::string(argv[1]));
  qmcfs.validateXML();
  qmcfs.execute();

  // Jobs done. Clean up.
  OHMMS::Controller->finalize();
  return 0;
}