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/**********************************************************************
iterout.c:
iterout.c is a subroutine to output xyz-coordinates
at each MD step to filename.md and filename.md2.
Log of iterout.c:
22/Nov/2001 Released by T.Ozaki
14/May/2004 Modified by M.Ohfuti
***********************************************************************/
#include <stdio.h>
#include "openmx_common.h"
void iterout(int iter,double drctime,char fileSE[YOUSO10],char fileSDRC[YOUSO10])
{
int i,j,k;
double dt,itermax,aa,dx,dy,dz,xido,yido,zido;
char fileXYZ[YOUSO10];
FILE *fp;
char buf[fp_bsize]; /* setvbuf */
/****************************************************
cartesian coordinates for MD or geometry opt.
****************************************************/
if ( ((iter-1) % 1)==0 ){
if ((fp = fopen(fileSDRC,"a")) != NULL){
#ifdef xt3
setvbuf(fp,buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
fprintf(fp,"%i \n",atomnum);
if(MD_switch==1 || MD_switch==2 || MD_switch==9) {
fprintf(fp,"time= %8.3f (fs) Energy= %8.5f (Hatree) Temperature= %8.3f\n",drctime,Utot,Temp);
}
else {
fprintf(fp," time= %8.3f (fs) Energy= %8.5f (Hatree)\n",drctime,Utot);
}
for (k=1; k<=atomnum; k++){
i = WhatSpecies[k];
j = Spe_WhatAtom[i];
if ( MD_switch==1 ||
MD_switch==2 ||
MD_switch==9
) {
fprintf(fp,"%4s %8.5f %8.5f %8.5f %14.6f %14.6f %14.6f\n",
Atom_Symbol[j],
Gxyz[k][1]*BohrR,Gxyz[k][2]*BohrR,Gxyz[k][3]*BohrR,
Gxyz[k][24]*2.36852*1000000,
Gxyz[k][25]*2.36852*1000000,
Gxyz[k][26]*2.36852*1000000);
}
else {
fprintf(fp,"%4s %8.5f %8.5f %8.5f %8.5f %8.5f %8.5f\n",
Atom_Symbol[j],
Gxyz[k][1]*BohrR,Gxyz[k][2]*BohrR,Gxyz[k][3]*BohrR,
Gxyz[k][17],Gxyz[k][18],Gxyz[k][19]);
}
}
fclose(fp);
}
else{
printf("failure of saving md file\n");
fclose(fp);
}
}
/****************************************************
cartesian coordinates of the final structure
****************************************************/
sprintf(fileXYZ,"%s2",fileSDRC);
if ((fp = fopen(fileXYZ,"w")) != NULL){
#ifdef xt3
setvbuf(fp,buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
fprintf(fp,"%i \n",atomnum);
if(MD_switch==2) {
fprintf(fp,"time= %8.3f (fs) Energy= %8.5f (Hatree) Temperature= %8.3f\n",drctime,Utot,Temp);
}
else {
fprintf(fp," time= %8.3f (fs) Energy= %8.5f (Hatree)\n",drctime,Utot);
}
for (k=1; k<=atomnum; k++){
i = WhatSpecies[k];
fprintf(fp,"%6d %4s %12.7f %12.7f %12.7f %8.5f %8.5f\n",
k,
SpeName[i],
Gxyz[k][1]*BohrR,Gxyz[k][2]*BohrR,Gxyz[k][3]*BohrR,
0.5*Spe_Core_Charge[i],0.5*Spe_Core_Charge[i]);
}
fclose(fp);
}
else{
printf("failure of saving md file\n");
fclose(fp);
}
}
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