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/* Write a .bands file (CASTEP-style) */
/* (c) MJR 2019-2020 */
#include<stdio.h>
#include "c2xsf.h"
void bands_write(FILE* outfile, struct unit_cell *c,
struct kpts *k, struct es *e){
int i,ik,nb,ns;
if (!e->eval) {
fprintf(stderr,"No eigenvalues to write!\n");
return;
}
/* Print header */
fprintf(outfile,"Number of k-points %d\n",k->n);
fprintf(outfile,"Number of spin components %d\n",e->nspins);
if (e->nspins==1){
fprintf(outfile,"Number of electrons %.4g\n",e->nel);
fprintf(outfile,"Number of eigenvalues %d\n",e->nbands);
fprintf(outfile,"Fermi energy (in atomic units) %12f\n",
(e->e_fermi)?(*e->e_fermi)/H_eV:0.0);
}
else{
fprintf(outfile,"Number of electrons %.4g %.4g\n",
0.5*(e->nel+e->nup_minus_down),0.5*(e->nel-e->nup_minus_down));
fprintf(outfile,"Number of eigenvalues %d %d\n",e->nbands,e->nbands);
fprintf(outfile,"Fermi energies (in atomic units) %12f %12f\n",
(e->e_fermi)?(*e->e_fermi)/H_eV:0.0,
(e->e_fermi)?(*e->e_fermi)/H_eV:0.0);
}
fprintf(outfile,"Unit cell vectors\n"); /* In Bohr... */
for(i=0;i<3;i++)
fprintf(outfile,"%12.6f %12.6f %12.6f\n",c->basis[i][0]/BOHR,
c->basis[i][1]/BOHR,c->basis[i][2]/BOHR);
/* Loop over bands etc */
i=0;
for(ik=0;ik<k->n;ik++){
fprintf(outfile,"K-point %4d %12.8f %12.8f %12.8f %12.8f\n",
ik+1,k->kpts[ik].frac[0],k->kpts[ik].frac[1],k->kpts[ik].frac[2],
k->kpts[ik].wt);
for(ns=0;ns<e->nspins;ns++){
fprintf(outfile,"Spin component %d\n",ns+1);
for(nb=0;nb<e->nbands;nb++)
fprintf(outfile,"%14.8f\n",e->eval[i++]/H_eV);
}
}
}
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