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/* Write a VASP-style output file, one density only
*/
/* Copyright (c) 2007, 2017 MJ Rutter
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License as
* published by the Free Software Foundation, either version 3
* of the Licence, 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 General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program; if not, see http://www.gnu.org/licenses/
*/
#include<stdio.h>
#include<stdlib.h>
#include<math.h>
#include<string.h>
#include "c2xsf.h"
void vasp_write(FILE* outfile, struct unit_cell *c, struct contents *m,
struct grid *g){
int i,j,k,count,line;
double *dptr1,scale,x;
int nspec,*natomsp;
char *fmt;
if (m->title) fprintf(outfile,"%s\n",m->title);
else fprintf(outfile,"comment\n");
fprintf(outfile," %20.16f\n",1.0); /* Scale factor */
if (flags&HIPREC)
fmt="% 19.15f % 19.15f % 19.15f\n";
else
/* Some VASP readers eschew free format, so are fussy about details */
fmt="% 12.6f % 12.6f % 12.6f\n";
for(i=0;i<3;i++) fprintf(outfile,fmt,
c->basis[i][0],
c->basis[i][1],
c->basis[i][2]);
if(!(flags&HIPREC)) fmt="% 8.6f % 8.6f % 8.6f\n";
if (!m->spec) addspec(m);
/* VASP now puts atomic symbols here */
for(i=0;i<m->nspec;i++) fprintf(outfile," %s",atno2sym(m->spec[i].atno));
fprintf(outfile,"\n");
/* Need number of atoms in each species */
nspec=m->nspec;
natomsp=malloc(nspec*sizeof(int));
if (!natomsp) error_exit("malloc error in vasp_write");
for(i=0;i<nspec;i++) natomsp[i]=0;
for(i=0;i<m->n;i++){
for(j=0;j<nspec;j++){
if (m->atoms[i].atno==m->spec[j].atno){
natomsp[j]++;
break;
}
}
}
/* Must not have trailing space on this line... */
for(i=0;i<nspec;i++) fprintf(outfile," %d",natomsp[i]);
fprintf(outfile,"\n");
free(natomsp);
natomsp=NULL;
fprintf(outfile,"Direct\n"); /* i.e. fractional co-ords */
/* Write out atoms, sorted by species */
for(i=0;i<nspec;i++)
for(j=0;j<m->n;j++)
if (m->atoms[j].atno==m->spec[i].atno)
fprintf(outfile,fmt,m->atoms[j].frac[0],
m->atoms[j].frac[1],m->atoms[j].frac[2]);
/* And now write density */
if (!g->data) return;
fprintf(outfile,"\n %d %d %d\n",g->size[0],g->size[1],g->size[2]);
if ((flags&HIPREC)||(flags&CHGCAR)){
/* Some VASP readers eschew free format, so are fussy about details */
fmt=" %17.11E";
line=3;
}
else{
fmt=" %g";
line=7;
}
scale=fabs(c->vol);
count=-1;
for(k=0;k<g->size[2];k++){
for(j=0;j<g->size[1];j++){
dptr1=g->data+k+j*g->size[2];
for(i=0;i<g->size[0];i++){
x=*(dptr1+i*g->size[1]*g->size[2])*scale;
if (fabs(x)>1e-99) fprintf(outfile,fmt,x);
else fprintf(outfile,fmt,0.0);
count++;
if ((count&line)==line) fprintf(outfile,"\n");
}
}
}
if ((count&line)!=line) fprintf(outfile,"\n");
/* Should we also write a spin density? */
g=g->next;
if ((!g)||(!g->data)) return;
if ((!g->name)||(strncasecmp(g->name,"Spin",4))) return;
/* Write out mag moments, same order as atoms */
k=0;
for(i=0;i<nspec;i++)
for(j=0;j<m->n;j++)
if (m->atoms[j].atno==m->spec[i].atno){
fprintf(outfile," %f",m->atoms[j].spin);
k++;
if (k%4==0) fprintf(outfile,"\n");
}
if (k%4) fprintf(outfile,"\n");
/* And now write spin */
fprintf(outfile," %d %d %d\n",g->size[0],g->size[1],g->size[2]);
count=-1;
for(k=0;k<g->size[2];k++){
for(j=0;j<g->size[1];j++){
dptr1=g->data+k+j*g->size[2];
for(i=0;i<g->size[0];i++){
x=*(dptr1+i*g->size[1]*g->size[2])*scale;
if (fabs(x)>1e-99) fprintf(outfile,fmt,x);
else fprintf(outfile,fmt,0.0);
count++;
if ((count&line)==line) fprintf(outfile,"\n");
}
}
}
if ((count&line)!=line) fprintf(outfile,"\n");
}
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