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/* Write a CASTEP den_fmt file
* will write grids until the first change in grid size
*/
/* Copyright (c) 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<string.h>
#include "c2xsf.h"
void denfmt_write(FILE* outfile, struct unit_cell *c, struct contents *m,
struct grid *g){
double abc[6],scale;
unsigned int i,j,k,ii,offset,ngrids,nfft[3],same;
char *fmt;
struct grid *gptr;
if (flags&HIPREC){
fmt=" %.15f";
}
else{
fmt=" % 12.6f";
}
cart2abc(c,NULL,abc,NULL);
fprintf(outfile," BEGIN header\n \n");
fprintf(outfile," Real Lattice(A) "
"Lattice parameters(A) Cell Angles\n");
fprintf(outfile," %11.7f %11.7f %11.7f a = %11.6f alpha = %11.6f\n",
c->basis[0][0],c->basis[0][1],c->basis[0][2],abc[0],abc[3]);
fprintf(outfile," %11.7f %11.7f %11.7f b = %11.6f beta = %11.6f\n",
c->basis[1][0],c->basis[1][1],c->basis[1][2],abc[1],abc[4]);
fprintf(outfile," %11.7f %11.7f %11.7f c = %11.6f gamma = %11.6f\n",
c->basis[2][0],c->basis[2][1],c->basis[2][2],abc[2],abc[5]);
fprintf(outfile," \n");
ngrids=0;
gptr=g;
for(i=0;i<3;i++) nfft[i]=g->size[i];
same=1;
while(gptr){
if (gptr->data){
for(i=0;i<3;i++) if (gptr->size[i]!=nfft[i]) same=0;
if (same) ngrids++;
else break;
}
gptr=gptr->next;
}
if (!same) fprintf(stderr,"Some grids missed as different sizes present\n");
/* Jmol detects den_fmt files by the existence of the string "! nspins",
* so we cannot use the more accurate comment "! ngrids"
*/
/* fprintf(outfile," %d ! ngrids\n",ngrids); */
fprintf(outfile," %d ! nspins (really ngrids)\n",ngrids);
fprintf(outfile," %d %d %d ! grid size along <a,b,c>\n",nfft[0],
nfft[1],nfft[2]);
fprintf(outfile," END header: data is \"<a b c>");
if (debug) fprintf(stderr,"Writing %d grids:",ngrids);
gptr=g;
for (i=0;i<ngrids;i++){
if (gptr->name){
if (!strncasecmp(gptr->name,"Density",7)){
fprintf(outfile," charge");
if (debug) fprintf(stderr," charge");
}
else if (!strncasecmp(gptr->name,"Spin",4)){
fprintf(outfile," spin");
if (debug) fprintf(stderr," spin");
}
else{
fprintf(outfile," (%s)",gptr->name);
if (debug) fprintf(stderr," (%s)",gptr->name);
}
}
else{
fprintf(outfile," (unknown)");
if (debug) fprintf(stderr," (unknown)");
}
gptr=gptr->next;
}
fprintf(outfile,"\"\n");
if (debug) fprintf(stderr,"\n");
fprintf(outfile," \n");
/* Now write the data */
scale=c->vol;
if (g->name){
if ((ngrids<=2)&&(!strncmp(g->name,"ELF",3))) scale=1;
if ((ngrids<=2)&&(!strncmp(g->name,"ESP",3))) scale=1/H_eV;
if ((ngrids<=2)&&(!strncmp(g->name,"Potential",9))) scale=1/H_eV;
}
if (flags&RAW) scale=1;
if (debug) fprintf(stderr,"Scaling on writing by %lf\n",scale);
for(i=1;i<=nfft[2];i++)
for(j=1;j<=nfft[1];j++)
for(k=1;k<=nfft[0];k++){
fprintf(outfile," %4d %4d %4d ",k,j,i);
gptr=g;
offset=(i-1)+(j-1)*nfft[2]+(k-1)*nfft[2]*nfft[1];
for(ii=0;ii<ngrids;ii++){
fprintf(outfile,fmt,gptr->data[offset]*scale);
gptr=gptr->next;
}
fprintf(outfile,"\n");
}
}
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