void paw_print_paw_potential_to_file(char* atom_name)
{
int i;
int j;
int k;
int Ngrid;
int *prin_n;
int * orb_l;
double *rgrid;
char data_filename[300];
char script_filename[300];
char nl_name[20];
FILE *fp;
if (paw_debug())
{
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
prin_n = paw_get_pointer_paw_n_array();
orb_l = paw_get_pointer_paw_l_array();
sprintf(data_filename,"%s%s_pot.dat",paw_sdir(),atom_name);
fp = fopen(data_filename,"w+");
for (k=0; k<=Ngrid-1; k++)
{
fprintf(fp,"%le\t%le\t%le", rgrid[k], V_ref[k], V_pseudo[k]);
for (i=0; i<=nbasis-1; i++)
fprintf(fp,"\t%le ",V_paw[i][k]);
fprintf(fp,"\n");
}
fclose(fp);
sprintf(script_filename,"%s%s_ref_pot.plt",paw_sdir(),atom_name);
fp = fopen(script_filename,"w+");
fprintf(fp,"set data style lines \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set autoscale \n");
fprintf(fp,"set xr[0:%f] \n",2*r_ref);
fprintf(fp,"set grid \n");
fprintf(fp,"set nokey \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set xlabel \"r (a0)\" \n");
fprintf(fp,"set title \" %s reference potential\n",atom_name);
fprintf(fp,"plot \"%s\" using 1:2 \n",data_filename);
fprintf(fp,"\n");
fprintf(fp,"pause -1\n");
fclose(fp);
sprintf(script_filename,"%s%s_loc_pot.plt",paw_sdir(),atom_name);
fp = fopen(script_filename,"w+");
fprintf(fp,"set data style lines \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set autoscale \n");
fprintf(fp,"set xr[0:%f] \n",2*r_ref);
fprintf(fp,"set grid \n");
fprintf(fp,"set nokey \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set xlabel \"r (a0)\" \n");
fprintf(fp,"set title \" %s local potential\n",atom_name);
fprintf(fp,"plot \"%s\" using 1:3 \n",data_filename);
fprintf(fp,"\n");
fprintf(fp,"pause -1\n");
fclose(fp);
/*gnu script file */
for (i=0,j=4; i<=nbasis-1; i++,j=j+1)
{
sprintf(nl_name,"%d%s",prin_n[i],paw_spd_Name(orb_l[i]));
sprintf(script_filename,"%s%s_%s_pot.plt",paw_sdir(),atom_name,nl_name);
fp = fopen(script_filename,"w+");
fprintf(fp,"set data style lines \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set autoscale \n");
fprintf(fp,"set xr[0:%f] \n",1.5*r_potential[i]);
fprintf(fp,"set grid \n");
fprintf(fp,"set nokey \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set xlabel \"r (a0)\" \n");
fprintf(fp,"set title \" %s paw potential for %s orbital\" \n",
atom_name,nl_name);
fprintf(fp,"plot \"%s\" using 1:%d \n",data_filename,j);
fprintf(fp,"\n");
fprintf(fp,"pause -1\n");
fclose(fp);
}
}
}
void paw_generate_basis_file(char *outfile)
{
char* atom_name;
FILE *fp;
int i;
int k;
double tmp;
double *Vpseudo;
double *rho_core;
double *rho_core_ps;
int nbasis;
int Ngrid;
double *rgrid;
int* prin_n;
int* prin_n_ps;
int *l;
double* e;
double** psi;
double** psi_ps0;
double** psi_prime;
double** psi_ps;
double** psi_ps_prime;
double** prj_ps;
double** prj_ps0;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
atom_name = paw_get_atom_name();
nbasis = paw_get_nbasis();
prin_n = paw_get_pointer_paw_n_array();
prin_n_ps = paw_get_pointer_paw_n_ps_array();
l = paw_get_pointer_paw_l_array();
e = paw_get_pointer_paw_e_array();
psi = paw_get_pointer_paw_psi_array();
psi_ps = paw_get_pointer_paw_psi_ps_array();
psi_prime = paw_get_pointer_paw_psi_prime_array();
psi_ps_prime = paw_get_pointer_paw_psi_ps_prime_array();
prj_ps = paw_get_pointer_paw_prj_ps_array();
prj_ps0 = paw_get_pointer_paw_prj_ps0_array();
rho_core = paw_get_pointer_core_density();
rho_core_ps = paw_get_pointer_ps_core_density();
Vpseudo = paw_get_pointer_pseudopotential();
psi_ps0 = paw_get_pointer_paw_psi_ps_unscr_array();
/* output the basis file */
/*sprintf(output, "%s_basis", atom_name);*/
if (paw_debug()) printf("paw basis file generated: %s\n",outfile);
fp = fopen(outfile, "w+");
fprintf(fp,"4\n"); /*dummy tag*/ /* new*/
fprintf(fp,"%s\n",atom_name); /* new*/
fprintf(fp,"%lf\n",paw_get_Zvalence()); /* new*/
fprintf(fp,"%15.11e\n",rgrid[0]);
fprintf(fp,"%15.11e\n",rgrid[Ngrid-1]);
fprintf(fp,"%d\n",Ngrid);
fprintf(fp,"%d\n",nbasis);
/* printout cutoff radii */ /* new*/
for (i=0; i<nbasis; ++i) fprintf(fp,"%le ",paw_get_r_orbital(i)); /* new*/
fprintf(fp,"\n"); /* new*/
fprintf(fp,"%d\n",paw_get_max_i_r_orbital());
fprintf(fp,"%s\n",paw_get_comment()); /* new*/
fprintf(fp,"%15.11e\n",paw_get_core_kinetic_energy());
for ( i = 0; i < nbasis; ++i)
fprintf(fp, "%d\t %15.11e\t %d\t %d\n",prin_n[i],e[i],prin_n_ps[i],l[i]);
for ( i = 0; i <= nbasis-1; i++)
{
for (k = 0; k <= Ngrid-1; k++)
fprintf(fp, "%15.11e \n",psi[i][k]);
}
for ( i = 0; i <= nbasis-1; i++)
{
for (k = 0; k <= Ngrid-1; k++)
{
tmp = psi_prime[i][k]/(rgrid[k]*paw_log_amesh_LogGrid());
fprintf(fp, "%15.11e \n",psi_prime[i][k]/(rgrid[k]*paw_log_amesh_LogGrid()));
}
}
for ( i = 0; i <= nbasis-1; i++)
{
for (k = 0; k <= Ngrid-1; k++)
fprintf(fp, "%15.11e \n",psi_ps[i][k]);
}
for ( i = 0; i <= nbasis-1; i++)
{
for (k = 0; k <= Ngrid-1; k++)
{
tmp = psi_ps_prime[i][k]/(rgrid[k]*paw_log_amesh_LogGrid());
fprintf(fp, "%15.11e \n",psi_ps_prime[i][k]/(rgrid[k]*paw_log_amesh_LogGrid()));
}
}
for ( i = 0; i <= nbasis-1; i++)
{
for (k = 0; k <= Ngrid-1; k++)
fprintf(fp, "%15.11e \n",prj_ps[i][k]);
}
for (k = 0; k <= Ngrid-1; k++)
{
fprintf(fp, "%15.11e \n",rho_core[k]/(4.0*PI));
}
for (k = 0; k <= Ngrid-1; k++)
{
fprintf(fp, "%15.11e \n",rho_core_ps[k]/(4.0*PI));
}
for (k = 0; k <= Ngrid-1; k++)
{
fprintf(fp, "%15.11e \n",Vpseudo[k]);
}
fprintf(fp,"%15.11e\n",paw_get_sigma_comp());
fprintf(fp,"%15.11e\n",paw_get_ion_charge());
for ( i = 0; i <= nbasis-1; i++)
{
for (k = 0; k <= Ngrid-1; k++)
fprintf(fp, "%15.11e \n",prj_ps0[i][k]);
}
fclose(fp);
}
