qmc-extract-eshdf-kvectors.cpp File Reference

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

Function Documentation

main()

int main	(	int	argc,
		char *	argv[]
	)

Definition at line 22 of file qmc-extract-eshdf-kvectors.cpp.

References hdf_archive::close(), hdf_archive::open(), and hdf_archive::read().

{
#ifdef HAVE_MPI
  mpi3::environment env(argc, argv);
#endif

  using namespace qmcplusplus;
  if (argc != 2)
  {
    std::cout << "Program must take as an argument a single input eshdf file to parse" << std::endl;
    return 1;
  }
  std::string fname(argv[1]);
  //cout << "Input file is: " << fname << std::endl;
  hdf_archive hin;
  hin.open(fname, H5F_ACC_RDONLY);
  const std::string dataset = "electrons/number_of_kpoints";
  // Get the number of kpoints from the eshdf file
  int data;
  hin.read(data, dataset);
  // get all of the reduced kpoints from the file
  std::array<float, 3> kpt;
  for (int i = 0; i < data; i++)
  {
    std::ostringstream os;
    os << "electrons/kpoint_" << i << "/reduced_k";
    hin.read(kpt, os.str());
    std::cout << kpt[0] << "   " << kpt[1] << "   " << kpt[2] << "\n";
  }
  hin.close();
  return 0;
}