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/* Write a Gaussian cube file, one density only
* Units must be Bohr, not Angstoms
* If no density given, as density is a required part of a Guassian
* file, writes a 1x1x1 grid containing the value zero (in common with
* some other programs).
*
* If ALT_OUT flag set, use molecular orbital form (but just one orbital)
*/
/* Copyright (c) 2007-2019 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 "c2xsf.h"
void cube_write(FILE* outfile, struct unit_cell *c, struct contents *m,
struct grid *g){
int i,j,k,ii,n;
double x,y,z,zero,*dptr1,*dptr2;
char *fmt1,*fmt2,*fmt3;
long gsize;
zero=0;
if (!g->data){ /* Make dummy 1x1x1 grid with value zero */
g->data=&zero;
g->size[0]=g->size[1]=g->size[2]=1;
}
/* Cube files start with two lines of comments */
if (m->title)
fprintf(outfile,"%s\n",m->title);
else
fprintf(outfile,"\n");
if (g->name)
fprintf(outfile,"%s\n",g->name);
else
fprintf(outfile,"\n");
if (flags&ALT_OUT)
fprintf(outfile,"%d 0.0 0.0 0.0 %d\n",-m->n,g->comps);
else
fprintf(outfile,"%d 0.0 0.0 0.0 %d\n",m->n,g->comps);
if (flags&HIPREC){
fmt1="%d %.15f %.15f %.15f\n";
fmt2="%d %.4f %.15f %.15f %.15f\n";
fmt3="%22.15E";
}
else{
fmt1="%d %f %f %f\n";
fmt2="%d %.3f %f %f %f\n";
/* To match Fortran's E13.5 after adding a space */
fmt3="%12.5E";
}
for(i=0;i<3;i++) fprintf(outfile,fmt1,g->size[i],
c->basis[i][0]/g->size[i]/BOHR,
c->basis[i][1]/g->size[i]/BOHR,
c->basis[i][2]/g->size[i]/BOHR);
/* Need to write coords in Cartesian basis */
for(i=0;i<m->n;i++){
x=m->atoms[i].abs[0]/BOHR;
y=m->atoms[i].abs[1]/BOHR;
z=m->atoms[i].abs[2]/BOHR;
fprintf(outfile,fmt2,m->atoms[i].atno,m->atoms[i].chg,x,y,z);
}
if (flags&ALT_OUT){
fprintf(outfile," %4d",g->comps);
for(i=1;i<=g->comps;i++) fprintf(outfile," %4d",i);
fprintf(outfile,"\n");
}
gsize=g->size[0]*g->size[1]*g->size[2];
n=g->comps;
dptr2=g->data;
for(k=0;k<g->size[0];k++){
for(j=0;j<g->size[1];j++){
dptr1=dptr2+((k*g->size[1])+j)*g->size[2];
if (g->comps==1){
for(i=0;i<g->size[2];i++){
if (flags&AU){
fprintf(outfile,fmt3,(*(dptr1+i))*BOHR*BOHR*BOHR);
}
else{
fprintf(outfile,fmt3,*(dptr1+i));
}
if ((i%6)==5) fwrite("\n",1,1,outfile);
else fwrite(" ",1,1,outfile);
}
if ((g->size[2]%6)!=0) fwrite("\n",1,1,outfile);
}
else{
for(i=0;i<g->size[2];i++){
for(ii=0;ii<n;ii++){
if (flags&AU){
fprintf(outfile,fmt3,(*(dptr1+ii*gsize+i))*BOHR*BOHR*BOHR);
}
else{
fprintf(outfile,fmt3,*(dptr1+ii*gsize+i));
}
if (((i*n+ii)%6)==5) fwrite("\n",1,1,outfile);
else fwrite(" ",1,1,outfile);
}
}
if (((n*g->size[2])%6)!=0) fwrite("\n",1,1,outfile);
}
}
}
}
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