/****************************************
Function name : paw_solve_pseudo_orbitals
Description :
Return type : void
Author : Marat Valiev
Date & Time : 5/15/00
****************************************/
void paw_scattering_test(double e1,double e2,int number_points ,int l, double r )
{
int i;
int k;
int i_end_point;
int Ngrid;
double *rgrid;
FILE *fp;
double *V_ks;
double *psi1;
double *psi1_prime;
double *psi;
double *psi_prime;
double *log_grid_ae;
double *log_grid_paw;
double de;
double* e3;
double e_test;
double log_amesh;
/*char output[30];*/
char data_filename[300];
char script_filename[300];
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
log_amesh = paw_log_amesh_LogGrid();
psi1 = paw_alloc_LogGrid();
psi1_prime = paw_alloc_LogGrid();
psi = paw_alloc_LogGrid();
psi_prime = paw_alloc_LogGrid();
log_grid_ae = paw_alloc_1d_array(number_points);
log_grid_paw = paw_alloc_1d_array(number_points);
e3 = paw_alloc_1d_array(number_points);
de = (e2-e1)/number_points;
V_ks = paw_get_kohn_sham_potential();
i_end_point = paw_get_grid_index(r);
for (i=0;i<= number_points-1;i++)
{
e_test = e1+de*i;
e3[i] = e_test;
paw_solve_paw_scattering(l, r, e_test, psi,psi_prime);
paw_R_Schrodinger_Fixed_E(
l,
V_ks,
i_end_point,
e_test,
psi1,
psi1_prime
);
log_grid_ae[i] = psi1_prime[i_end_point-1]/(psi1[i_end_point-1]*rgrid[i_end_point-1]*log_amesh);
log_grid_paw[i] = psi_prime[i_end_point-1]/(psi[i_end_point-1]*rgrid[i_end_point-1]*log_amesh);
}
if (paw_debug())
{
sprintf(data_filename,"%s%s_%s_scat_test.dat", paw_sdir(),paw_get_atom_name(),paw_spd_Name(l));
fp = fopen(data_filename,"w+");
for (k=0; k<=number_points-1; k++)
{
fprintf(fp,"%le\t%le\t%le\n", e3[k],log_grid_ae[k],log_grid_paw[k]);
}
fclose(fp);
sprintf(script_filename,"%s%s_%s_scat_test.plt", paw_sdir(),paw_get_atom_name(),paw_spd_Name(l));
printf("script_filename: %s\n",script_filename);
fp = fopen(script_filename,"w+");
fprintf(fp,"set style data lines \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set autoscale \n");
fprintf(fp,"set xr[%f:%f] \n",e1,e2);
fprintf(fp,"set grid \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set xlabel \"e (Hartree)\" \n");
fprintf(fp,"set ylabel \"logarithmic derivative at r=%f\" \n",r);
fprintf(fp,"set title \" %s %s channel scattering test\n",paw_get_atom_name(),paw_spd_Name(l));
fprintf(fp,"plot \"%s\" using 1:2 title \"all electron\",",data_filename);
fprintf(fp,"\"\" using 1:3 title \"paw\" \n");
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);
}
