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/**********************************************************************
Make_FracCoord.c:
Make_FracCoord.c is a subrutine to generate a file including
the fractional coordinates of the system.
Log of Make_FracCoord.c:
22/Nov/2007 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <time.h>
/* stat section */
#include <sys/types.h>
#include <sys/stat.h>
#include <unistd.h>
/* end stat section */
#include "openmx_common.h"
#include "mpi.h"
void Make_FracCoord(char *file)
{
int i,k,Mc_AN,Gc_AN,ct_AN;
int itmp;
int numprocs,myid,ID,tag=999;
double Cxyz[4];
char fname1[YOUSO10];
FILE *fp;
MPI_Status stat;
MPI_Request request;
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
if (myid==Host_ID){
sprintf(fname1,"%s%s.frac",filepath,filename);
if ((fp = fopen(fname1,"w")) != NULL){
fprintf(fp,"\n");
fprintf(fp,"***********************************************************\n");
fprintf(fp,"***********************************************************\n");
fprintf(fp," Fractional coordinates of the final structure \n");
fprintf(fp,"***********************************************************\n");
fprintf(fp,"***********************************************************\n\n");
for (Gc_AN=1; Gc_AN<=atomnum; Gc_AN++){
/* The zero is taken as the origin of the unit cell. */
Cxyz[1] = Gxyz[Gc_AN][1];
Cxyz[2] = Gxyz[Gc_AN][2];
Cxyz[3] = Gxyz[Gc_AN][3];
Cell_Gxyz[Gc_AN][1] = Dot_Product(Cxyz,rtv[1])*0.5/PI;
Cell_Gxyz[Gc_AN][2] = Dot_Product(Cxyz,rtv[2])*0.5/PI;
Cell_Gxyz[Gc_AN][3] = Dot_Product(Cxyz,rtv[3])*0.5/PI;
/* The fractional coordinates are kept within 0 to 1. */
for (i=1; i<=3; i++){
itmp = (int)Cell_Gxyz[Gc_AN][i];
if (1.0<Cell_Gxyz[Gc_AN][i]){
Cell_Gxyz[Gc_AN][i] = fabs(Cell_Gxyz[Gc_AN][i] - (double)itmp);
}
else if (Cell_Gxyz[Gc_AN][i]<-1.0e-13){
Cell_Gxyz[Gc_AN][i] = fabs(Cell_Gxyz[Gc_AN][i] + (double)(abs(itmp)+1));
}
}
k = WhatSpecies[Gc_AN];
fprintf(fp,"%6d %4s %18.14f %18.14f %18.14f\n",
Gc_AN,SpeName[k],
Cell_Gxyz[Gc_AN][1],
Cell_Gxyz[Gc_AN][2],
Cell_Gxyz[Gc_AN][3]);
}
fclose(fp);
}
}
}
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