func_header.c

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/*
 *func_header
 *Outputs the header from a wavefunction output by Craig Pryor's dotcode.
 
    Copyright (C) 2009 Joseph Pingenot

    This program is free software: you can redistribute it and/or modify
    it under the terms of the GNU Affero General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    This program 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 Affero General Public License for more details.

    You should have received a copy of the GNU Affero General Public License
    along with this program.  If not, see <http://www.gnu.org/licenses/>.

*/

#include <stdio.h>
#include <stdlib.h>
#include <glib-2.0/glib.h>
#include <libdotcode/function_parser.h>
#include "config.h"
#include "common.h"

#define EV_PER_HARTREE 27.2113834
#define NM_PER_BOHR 0.05291772083

int main(int argv, char* argc[]) {
  g_type_init();
  int i;
  struct wavefunc_header header;
  double *matrix;
  int err;
  int retval;
  if(argv == 1) {
    fprintf(stderr, "Umm, you probably want to pass me a file or space-separated list of files to read.\n");
    exit(1);
  }
  for(i=1; i<argv; i++) {
    printf("file: %s\n", argc[i]);
    retval = read_wavefunction(argc[i], &header, &matrix, &err);
    printf("\tretval=%d err=%d, format=%s, endian=%c le=%d, version_string=%s=%d Nc=%d Nx=%d Ny=%d Nz=%d; dx=%gBohr=%gnm dy=%gBohr=%gnm dz=%gBohr=%gnm energy=%gHartree=%geV\n", retval, err, 
     header.format,
     header.endian,
     header.little_endian,
     header.version_string,
     header.version, 
     header.Nc,
     header.Nx,
     header.Ny,
     header.Nz,
     header.dx,
     header.dx*NM_PER_BOHR,
     header.dy,
     header.dy*NM_PER_BOHR,
     header.dz,
     header.dz*NM_PER_BOHR,
     header.energy,
     header.energy*EV_PER_HARTREE);
  }
  exit(0);
}