source: util/src/CreateGaAs.c@ 7b991d

/*
   Project: CP
   Jan Hamaekers
   1999

   File: CreateGaAs.c
   
*/
/*$Id: CreateGaAs.c,v 1.2 2007-09-03 16:28:58 heber Exp $*/

#include<stdlib.h>
#include<stdio.h> 
#include<math.h>

#include "version.h"

int main(int argc, char** argv) {
  int n[3], N[3];
  double L[3], O[3];
  double Fac;
  FILE *targetbox, *targetpsi, *targetion;
  char dummy[255];
  L[0] = 10.47;
  L[1] = 10.47;
  L[2] = 10.47;

  fprintf(stdout, "%s\n", ESPACKVersion);

  if(argc < 6) {
    fprintf(stderr,"Not enough arguments\nUsage: CreateGaAs source target nmax\n");
    exit(1);
  }
  sprintf(dummy, "%s.box", argv[1]);
  targetbox = fopen(dummy, "w");
  if(targetbox == 0) {
    fprintf(stderr,"Could not open targetbox\n");
    exit(1);
  }
  sprintf(dummy, "%s.psi", argv[1]);
  targetpsi = fopen(dummy, "w");
  if(targetpsi == 0) {
    fprintf(stderr,"Could not open targetpsi\n");
    exit(1);
  }
  sprintf(dummy, "%s.ion", argv[1]);
  targetion = fopen(dummy, "w");
  if(targetion == 0) {
    fprintf(stderr,"Could not open targetion\n");
    exit(1);
  }
  N[0] = atoi(argv[2]);
  N[1] = atoi(argv[3]);
  N[2] = atoi(argv[4]);
  Fac = atof(argv[5]);
  fprintf(targetbox, "%e\n0.0\t%e\n0.0\t0.0\t%e\n", N[0]*L[0], N[1]*L[1], N[2]*L[2]);
  fprintf(targetpsi, "MaxPsiDouble\t%i\n", 16*N[0]*N[1]*N[2]); 
  fprintf(targetion, "%i 31 1.0 3 3 %e\n", 4*N[0]*N[1]*N[2],Fac);
  for (n[0]=0; n[0]<N[0];n[0]++)
    for (n[1]=0; n[1]<N[1];n[1]++)
      for (n[2]=0; n[2]<N[2];n[2]++) {
        O[0] = n[0]*L[0];
        O[1] = n[1]*L[1];
        O[2] = n[2]*L[2];
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+0.0, O[1]+0.0, O[2]+0.0);
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+L[0]*0.5, O[1]+L[1]*0.5, O[2]+0.0);
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+L[0]*0.5, O[1]+0.0, O[2]+L[2]*0.5);
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+0.0, O[1]+L[1]*0.5, O[2]+L[2]*0.5);
      }
  fprintf(targetion, "%i 33 1.0 3 3 %e\n", 4*N[0]*N[1]*N[2],Fac);
  for (n[0]=0; n[0]<N[0];n[0]++)
    for (n[1]=0; n[1]<N[1];n[1]++)
      for (n[2]=0; n[2]<N[2];n[2]++) {
        O[0] = n[0]*L[0]+L[0]*0.25;
        O[1] = n[1]*L[1]+L[1]*0.25;
        O[2] = n[2]*L[2]+L[2]*0.25;
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+0.0, O[1]+0.0, O[2]+0.0);
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+L[0]*0.5, O[1]+L[1]*0.5, O[2]+0.0);
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+L[0]*0.5, O[1]+0.0, O[2]+L[2]*0.5);
        fprintf(targetion, "%e\t%e\t%e\t0\n", O[0]+0.0, O[1]+L[1]*0.5, O[2]+L[2]*0.5);
      }
  fclose(targetion);
  fclose(targetbox);
  fclose(targetpsi);
  return(0);
}