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/* Write an abinit .in file */
#include<stdio.h>
#include<stdlib.h>
#include<string.h>
#include<math.h>
#include "c2xsf.h"
void abinit_write(FILE* outfile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct symmetry *s, struct es *e){
double abc[6],acell[3],akpt_disp[3],tot_spin,mf[3][3],x;
int i,j,jj,hit,nspec,nspin;
char *fmt;
if (m->title) fprintf(outfile,"# %s\n",m->title);
if (!(flags&ALT_OUT)){
if (dict_get(m->dict,"Abinit_output_file"))
fprintf(outfile,"output_file = \"%s\"\n",
(char*)dict_get(m->dict,"Abinit_output_file"));
if (dict_get(m->dict,"Abinit_pp_dirpath"))
fprintf(outfile,"pp_dirpath = \"%s\"\n",
(char*)dict_get(m->dict,"Abinit_pp_dirpath"));
if (dict_get(m->dict,"Abinit_tmpdata_prefix"))
fprintf(outfile,"tmpdata_prefix = \"%s\"\n",
(char*)dict_get(m->dict,"Abinit_tmpdata_prefix"));
}
/* The cell */
cart2abc(c,NULL,abc,NULL);
for(i=0;i<3;i++) acell[i]=abc[i];
/* Abinit likes to make rprim into rationals by modifying acell.
* Deal with one special case:
* convert (sqrt(0.5),sqrt(0.5),0) and its permutations to (0.5,0.5,0)
*/
for(i=0;i<3;i++){
hit=0;
for(j=0;j<3;j++)
if ((fabs(c->basis[i][j])<tol)||
(aeq(fabs(c->basis[i][j]/acell[i]),sqrt(0.5)))) hit++;
if (hit==3) acell[i]*=sqrt(2);
}
/* and one more */
for(i=0;i<3;i++){
if ((aeq(fabs(c->basis[i][0]/acell[i]),sqrt(1./3.)))&&
(aeq(fabs(c->basis[i][1]/acell[i]),sqrt(1./3.)))&&
(aeq(fabs(c->basis[i][2]/acell[i]),sqrt(1./3.))))
acell[i]*=2*sqrt(1./3.);
}
if (flags&HIPREC)
fmt="acell %.15g %.15g %.15g\n";
else
fmt="acell %.12g %.12g %.12g\n";
fprintf(outfile,fmt,acell[0]/BOHR,
acell[1]/BOHR,acell[2]/BOHR);
fprintf(outfile,"rprim\n");
if (flags&HIPREC)
fmt=" %18.15f %18.15f %18.15f\n";
else
fmt=" %14.11f %14.11f %14.11f\n";
for(i=0;i<3;i++)
fprintf(outfile,fmt,
c->basis[i][0]/acell[i],c->basis[i][1]/acell[i],
c->basis[i][2]/acell[i]);
/* Atom types */
if (!m->spec) addspec(m);
nspec=m->nspec;
fprintf(outfile,"\nntypat %d\n",nspec);
fprintf(outfile,"znucl ");
for(i=0;i<nspec;i++) fprintf(outfile," %d",m->spec[i].atno);
fprintf(outfile,"\n\n");
/* Atoms */
fprintf(outfile,"natom %d\n",m->n);
fprintf(outfile,"typat");
for(i=0;i<m->n;i++){
for(j=0;j<nspec;j++)
if(m->atoms[i].atno==m->spec[j].atno){
fprintf(outfile," %2d",j+1);
break;
}
if ((i%16)==15) fprintf(outfile,"\n ");
}
fprintf(outfile,"\n");
if (!(flags&ALT_OUT)){
fprintf(outfile,"pseudos \"");
if (dict_get(m->dict,"Abinit_pseudos"))
fprintf(outfile,"%s",(char*)dict_get(m->dict,"Abinit_pseudos"));
else{
for(i=0;i<nspec;i++){
if (i) fprintf(outfile,", ");
fprintf(outfile,"%s.psp8",atno2sym(m->spec[i].atno));
}
}
fprintf(outfile,"\"\n\n");
}
fprintf(outfile,"xred\n");
if (flags&HIPREC)
fmt=" %.15g";
else
fmt=" %.11g";
for(i=0;i<m->n;i++){
for(j=0;j<3;j++) fprintf(outfile,fmt,m->atoms[i].frac[j]);
fprintf(outfile,"\n");
}
fprintf(outfile,"\n");
/* Spin */
nspin=0;
tot_spin=0;
for(i=0;i<m->n;i++){
if (m->atoms[i].spin) nspin=1;
tot_spin+=m->atoms[i].spin;
}
if (nspin){
if (tot_spin==0){
fprintf(outfile,"\n# antiferromagnetic system assumed\n");
fprintf(outfile,"nsppol 1\nnspden 2\n");
}
else{
fprintf(outfile,"\nnsppol 2\n");
fprintf(outfile,"occopt 7 # specify some form of metallic smearing\n"
" # for ferromagnetic spin\n");
}
fprintf(outfile,"spinat");
for(i=0;i<m->n;i++){
fprintf(outfile," 0 0 %f",m->atoms[i].spin);
if ((i%4)==3) fprintf(outfile,"\n ");
}
fprintf(outfile,"\n");
}
/* k-points */
if ((k->mp)&&(k->mp->grid[0]>0)){
fprintf(outfile,"kptopt 1\n");
fprintf(outfile,"ngkpt %d %d %d\n",k->mp->grid[0],
k->mp->grid[1],k->mp->grid[2]);
fprintf(outfile,"nshiftk 1\n");
/* Convert from Castep's convention to Abinit'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="shiftk %.15g %.15g %.15g\n";
else
fmt="shiftk %.11g %.11g %.11g\n";
fprintf(outfile,fmt,akpt_disp[0],akpt_disp[1],akpt_disp[2]);
}
else if(k->n) {
fprintf(outfile,"kptopt 0\n");
fprintf(outfile,"nkpt %d\n",k->n);
fprintf(outfile,"kpt\n");
if (flags&HIPREC)
fmt=" %.15f %.15f %.15f\n";
else
fmt=" %.11f %.11f %.11f\n";
for(i=0;i<k->n;i++)
fprintf(outfile,fmt,k->kpts[i].frac[0],
k->kpts[i].frac[1],k->kpts[i].frac[2]);
fprintf(outfile,"wtk\n");
if (flags&HIPREC)
fmt="%.15f\n";
else
fmt="%.11f\n";
for(i=0;i<k->n;i++)
fprintf(outfile,fmt,k->kpts[i].wt);
}
if (e->cut_off)
if (flags&AU)
fprintf(outfile,"\necut %f\n",e->cut_off/H_eV);
else
fprintf(outfile,"\necut %f eV\n",e->cut_off);
else
fprintf(outfile,"\n#ecut 100 eV\n");
if (e->etol)
if (flags&AU)
fprintf(outfile,"\ntoldfe %g\n",e->etol/H_eV);
else
fprintf(outfile,"\ntoldfe %g eV\n",e->etol*m->n);
else
if (flags&AU)
fprintf(outfile,"\ntoldfe %g\n",3.675e-7*m->n);
else
fprintf(outfile,"\ntoldfe %g eV\n",1e-5*m->n);
fprintf(outfile,"\nchksymbreak 0\nchkprim 0\n");
if ((e->charge)&&(*e->charge!=0))
fprintf(outfile,"charge %f\n",*e->charge);
/* Symmetry */
if (s&&(s->n>1)){
fprintf(outfile,"nsym %d\n",s->n);
fprintf(outfile,"symrel\n");
for(i=0;i<s->n;i++){
mat_a2f(s->ops[i].mat,mf,c->basis,c->recip);
fprintf(outfile," ");
for(j=0;j<3;j++)
fprintf(outfile," % d % d % d",(int)(floor(mf[0][j]+0.5)),
(int)(floor(mf[1][j]+0.5)),(int)(floor(mf[2][j]+0.5)));
fprintf(outfile,"\n");
}
fprintf(outfile,"tnons\n");
for(i=0;i<s->n;i++){
if(s->ops[i].tr){
fprintf(outfile," ");
for(j=0;j<3;j++){
x=0;
for(jj=0;jj<3;jj++)
x+=s->ops[i].tr[jj]*c->recip[j][jj];
if ((x<0)&&(x>-1e-6)) x=0;
fprintf(outfile," % .8f",x);
}
fprintf(outfile,"\n");
}
else fprintf(outfile," 0.00000000 0.00000000 0.00000000\n");
}
}
}
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