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/* Copyright (c) 2013, 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<string.h>
#include<stdlib.h>
#include<ctype.h>
#include "c2xsf.h"
void f15_write(struct unit_cell *c, struct contents *m, struct kpts *k){
int i,j,nspec;
int *natomsp,*spchg;
FILE *fort15,*fort14,*fort4;
fort15=fopen("fort.15","w");
/* Write basis, transposed, twice */
for(j=0;j<2;j++)
for(i=0;i<3;i++)
fprintf(fort15,"%.7f %.7f %.7f\n",c->basis[0][i],c->basis[1][i],
c->basis[2][i]);
if (!m->spec) addspec(m);
nspec=m->nspec;
natomsp=malloc(nspec*sizeof(int));
spchg=malloc(nspec*sizeof(int));
if ((!natomsp)||(!spchg)) error_exit("Malloc error in f15_write");
for(i=0;i<nspec;i++) natomsp[i]=0;
for(i=0;i<nspec;i++)
for(j=0;j<m->n;j++)
if (m->atoms[j].atno==m->spec[i].atno){
natomsp[i]++;
spchg[i]=(int)m->atoms[j].chg;
}
/* 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(fort15," %f %f %f 0.0\n",m->atoms[j].frac[0],
m->atoms[j].frac[1],m->atoms[j].frac[2]);
for(j=0;j<m->n;j++)
if (m->atoms[j].atno==m->spec[i].atno)
fprintf(fort15," %f %f %f\n",m->atoms[j].frac[0],
m->atoms[j].frac[1],m->atoms[j].frac[2]);
}
for(i=0;i<k->n;i++)
fprintf(fort15,"%.8f %.8f %.8f\n",k->kpts[i].frac[0],
k->kpts[i].frac[1],k->kpts[i].frac[2]);
for(i=0;i<k->n;i++)
fprintf(fort15,"%.8f\n",k->kpts[i].wt);
fclose(fort15);
fort14=fopen("fort.14","w");
fprintf(fort14,"1 NITER\n"
"1 NPRINT\n"
"1 ENMAX\n"
"1 NLPLOT\n"
"1 NITMAX\n"
"1 NDELAY\n"
"1 ISTART\n"
"1 ISBROT\n"
"1 IOCCUP\n"
"1 DELMIN\n"
"1 DELMAX\n"
"1 NDEL\n"
"1 IION\n"
"1 IBOX\n"
"1 IPRINT\n"
"1 NIONCG\n"
"1 NITFIX\n"
"1 INRAND\n"
"1 ICLOCK\n"
"1 SITIM\n"
"1 SIDAMP\n"
"1 SIMASS\n"
"1 SIDISP\n"
"1 POTIM\n"
"1 PODISP\n");
for(i=0;i<nspec;i++)
fprintf(fort14,"%d ICHARGE\n",spchg[i]);
for(i=0;i<nspec;i++)
fprintf(fort14,"1 POMASS\n");
for(i=0;i<nspec;i++)
fprintf(fort14,"%d NIONSP\n",natomsp[i]);
fclose(fort14);
fort4=fopen("fort.4","w");
fprintf(fort4,"%d ! NSPEC\n",nspec);
fprintf(fort4,"800 15 15 15 0 ! A2MAX NA1 NA2 NA3 EPSILO\n"
"0 0 ! No more detail of direct lattice\n"
"-1 ! -1 No repeat generation\n"
"0 %d 4 0 0 0 ! IQ1 IQ2 IQ3 WVK0\n"
"-1 ! Symmetrize mesh\n"
"1 ! Save special points on file\n"
"0 0 0 0 0 0 ! Exit K290\n",k->n);
fprintf(fort4,"\n"
"This fort.4 is for MJR's version of k290.\n"
"The first line must be NSPEC - the value in fort.2 is \n"
" treated as a dummy\n"
"If IQ1=0, then IQ2 k-points will be read from fort.15\n");
fclose(fort4);
free(spchg);
free(natomsp);
}
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