/****************************************
Function name : paw_generate_pseudopot
Description :
Return type : void
Author : Marat Valiev
Date & Time : 4/10/99 7:40:00 PM
****************************************/
void paw_generate_pseudopot()
{
int k;
int Ngrid;
double charge;
double ps_charge;
double Z;
double *Vh;
double *Vx;
double *Vc;
double *rho;
double *rho_ps;
double *rho_core;
double *rho_core_ps;
double *full_density;
double *full_ps_density;
double* V_comp;
double *rgrid;
FILE *fp;
char data_filename[300];
if ( !(paw_projectors_are_done()) )
{
printf("error, pseudopotential cannot be generated ");
printf(" because projectors have not been yet \n");
exit(1);
}
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
Vh = paw_alloc_LogGrid();
Vx = paw_alloc_LogGrid();
Vc = paw_alloc_LogGrid();
full_density = paw_alloc_LogGrid();
full_ps_density = paw_alloc_LogGrid();
Z = paw_get_ion_charge();
paw_set_core();
/*get densities*/
rho = paw_get_pointer_paw_density();
rho_ps = paw_get_pointer_paw_ps_density();
rho_core = paw_get_pointer_core_density();
rho_core_ps = paw_get_pointer_ps_core_density();
paw_Zero_LogGrid(full_density);
paw_Zero_LogGrid(full_ps_density);
for (k=0;k<=Ngrid-1;k++)
{
full_density[k] = rho[k] + rho_core[k];
full_ps_density[k] = rho_ps[k] + rho_core_ps[k];
}
charge = paw_Integrate_LogGrid(full_density);
ps_charge = paw_Integrate_LogGrid(full_ps_density);
V_comp = paw_find_comp_charge_potential(Z,charge,ps_charge);
paw_generate_hartree_pot(full_ps_density);
Vh = paw_get_hartree_pot();
paw_generate_exchange_pot_LDA(full_ps_density);
Vx = paw_get_exchange_potential();
paw_generate_corr_pot_LDA(full_ps_density);
Vc = paw_get_corr_pot_LDA();
/*form pseudopotential*/
for (k=0;k<=Ngrid-1;k++)
{
V_pseudo[k] = V_ref[k] - Vh[k]- V_comp[k]- Vc[k] - Vx[k];
}
if (paw_debug())
{
sprintf(data_filename,"%sdensity",paw_sdir());
fp = fopen(data_filename,"w");
for (k=0;k<Ngrid;++k)
fprintf(fp,"%f %f %f\n",rgrid[k],rho[k] - rho_ps[k],V_pseudo[k]);
fclose(fp);
}
paw_dealloc_LogGrid(full_density);
paw_dealloc_LogGrid(full_ps_density);
}
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);
}
