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/* Copyright (c) 2020 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<string.h>
#include<math.h>
#include "c2xsf.h"
void elk_write(FILE* outfile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct es *e){
int i,j,*natomsp;
double akpt_disp[3];
char *fmt;
/* Tasks */
fprintf(outfile,"tasks\n");
if (dict_get(m->dict,"Elk_tasks"))
fprintf(outfile,"%s\n",(char*)dict_get(m->dict,"Elk_tasks"));
else
fprintf(outfile," 0\n");
/* Unit cell, in Bohr */
if (flags&HIPREC)
fmt="% 19.15f % 19.15f % 19.15f\n";
else
fmt="% 11.7f % 11.7f % 11.7f\n";
fprintf(outfile,"\navec\n");
for(i=0;i<3;i++)
fprintf(outfile,fmt,
c->basis[i][0]/BOHR,c->basis[i][1]/BOHR,c->basis[i][2]/BOHR);
/* Now atoms */
if (dict_get(m->dict,"Elk_sppath"))
fprintf(outfile,"\nsppath\n %s\n",(char*)dict_get(m->dict,"Elk_sppath"));
if (!m->spec) addspec(m);
fprintf(outfile,"\natoms\n");
fprintf(outfile," %d\n",m->nspec);
natomsp=malloc(m->nspec*sizeof(int));
if (!natomsp) error_exit("malloc error in elk_write");
for(i=0;i<m->nspec;i++) natomsp[i]=0;
for(i=0;i<m->n;i++){
for(j=0;j<m->nspec;j++){
if (m->atoms[i].atno==m->spec[j].atno){
natomsp[j]++;
break;
}
}
}
if (flags&HIPREC)
fmt="% 19.15f % 19.15f % 19.15f 0.0 0.0 0.0\n";
else
fmt="% 11.7f % 11.7f % 11.7f 0.0 0.0 0.0\n";
for(i=0;i<m->nspec;i++){
if (dict_get(m->dict,"Elk_spfnames"))
fprintf(outfile," %s\n",((char**)dict_get(m->dict,"Elk_spfnames"))[i]);
else
fprintf(outfile," '%s.in'\n",atno2sym(m->spec[i].atno));
fprintf(outfile," %d\n",natomsp[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]);
}
}
}
/* kpoints */
if ((k->mp)&&(k->mp->grid[0]>0)){
fprintf(outfile,"\nngridk\n");
fprintf(outfile," %d %d %d\n",k->mp->grid[0],
k->mp->grid[1],k->mp->grid[2]);
/* Convert from Castep's convention to Elk's */
for(i=0;i<3;i++){
akpt_disp[i]=k->mp->disp[i]*k->mp->grid[i];
if ((k->mp->grid[i]&1)==0) akpt_disp[i]+=0.5; /* is grid even? */
akpt_disp[i]=fmod(akpt_disp[i],1.0);
}
if (flags&HIPREC)
fmt="\nvlkoff\n %.15g %.15g %.15g\n";
else
fmt="\nvkloff\n %.11g %.11g %.11g\n";
fprintf(outfile,fmt,akpt_disp[0],akpt_disp[1],akpt_disp[2]);
}
free(natomsp);
}
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