/****************************************
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);
}
}
/****************************************
Function name : paw_solve_unoccupied_orbitals
Description :
Return type : void
Author : Marat Valiev
Date & Time : 4/10/99 6:13:39 PM
****************************************/
void paw_solve_unoccupied_orbitals()
{
int i;
int j;
int k;
int state;
int Ngrid;
int status;
double sum;
double *V;
double *rgrid;
double Zion;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
Zion = paw_get_ion_charge();
/*check if the occupied orbitals are done*/
if (!(occupied_orbitals_done))
{
printf("cannot calculate unoccupied states\n");
printf("calculate occupied states first\n");
}
/*get Kohn-Sham potential*/
V = paw_get_kohn_sham_potential();
for (i=Nvalence; i<= Nbound-1; i++)
{
state=paw_bound_state_test(l[i],V);
if (state==0)
{
printf("This potential has no bound states with n=%d l=%d\n",n[i],l[i]);
printf("please change your input file\n");
exit(1);
}
else
{
if (Solver_Type==Schrodinger)
{
status = paw_R_Schrodinger(n[i],l[i],V,
&eigenvalue[i],psi[i],psi_prime[i]);
}
else
{
status = paw_R_Pauli(n[i],l[i],Zion,V,
&eigenvalue[i],psi[i],psi_prime[i]);
}
}
if (!(status))
{
printf("This potential has no bound states with n=%d l=%d\n",n[i],l[i]);
printf("please change your input file\n");
exit(1);
}
/*orthogonalize to lower orbitals*/
for (j=0;j<=i-1;j++)
{
if (l[i]==l[j])
{
sum = paw_dot_product(psi[i],psi[j]);
for (k=0;k<=Ngrid-1;k++)
psi[i][k] = psi[i][k] - sum*psi[j][k];
}
}
for (k=0;k<=Ngrid-1;k++)
psi_tmp[k] = pow((psi[i][k]/rgrid[k]),2.0);
sum = paw_Integrate_LogGrid(psi_tmp);
for (k=0;k<=Ngrid-1;k++)
psi[i][k]=psi[i][k]/pow(sum,0.5);
}
}
/****************************************
Function name : paw_solve_scattering_orbitals
Description :
Return type : void
Author : Marat Valiev
Date & Time : 4/10/99 4:58:27 PM
****************************************/
void paw_solve_scattering_orbitals()
{
int i;
int j;
int k;
int i_match;
int Ngrid;
double sum;
double *V;
double *rgrid;
double r_sphere;
double Zion;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
Zion = paw_get_ion_charge();
/*normalization sphere radius*/
r_sphere = 2.0;
/*check if the occupied orbitals are done*/
if (!(occupied_orbitals_done))
{
printf("cannot calculate scattering orbitals\n");
printf("calculate occupied states first\n");
}
/*get Kohn-Sham potential*/
V = paw_get_kohn_sham_potential();
for (i=Nbound;i<Ntotal;i++)
{
/*set the end point*/
i_match = Ngrid-1;
if (Solver_Type==Schrodinger)
{
paw_R_Schrodinger_Fixed_E(l[i],V,i_match,eigenvalue[i],psi[i],psi_prime[i]);
}
else
{
paw_R_Pauli_Fixed_E(n[i],l[i],Zion,V,i_match,eigenvalue[i],psi[i],psi_prime[i]);
}
for (j=0;j<i-1;j++)
{
if (l[i]==l[j])
{
sum = paw_dot_product(psi[i],psi[j]);
for (k=0;k<Ngrid;++k)
psi[i][k] = psi[i][k] - sum*psi[j][k];
}
}
/*normalize*/
sum = paw_dot_product1(paw_get_grid_index(r_sphere),psi[i],psi[i]);
sum = 1.0/sqrt(sum);
for (k=0;k<Ngrid;++k)
{
psi[i][k] = psi[i][k]*sum;
psi_prime[i][k] = psi_prime[i][k]*sum;
}
}
/*debug
printf("orthogonality\n");
for(i=0;i<=Ntotal-1;i++)
{
for(j=0;j<=Ntotal-1;j++)
{
if(l[i]==l[j])
{
printf("%d\t %d\t %f\n",i,j, paw_dot_product(psi[i],psi[j]));
}
}
}
exit(1);
end debug */
}
/****************************************
Function name : paw_solve_occupied_orbitals
Description :
Return type : void
Author : Marat Valiev
Date & Time : 4/10/99 6:13:22 PM
****************************************/
void paw_solve_occupied_orbitals()
{
int i;
int j;
int k;
int it;
int converged;
int Ngrid;
int max_iter;
double sum;
double Etmp;
double thl;
double sn;
double sd;
double dr;
double rl0;
double rl1;
double vn;
double Zion;
double *Vo;
double *Vo1;
double *Vi1;
double *Vi;
double *rgrid;
max_iter = 100;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
/* allocate temporary grids */
Vi = paw_alloc_LogGrid();
Vo1 = paw_alloc_LogGrid();
Vi1 = paw_alloc_LogGrid();
/* set initial guess for KS potential as Thomas-Fermi*/
Zion = paw_get_ion_charge();
paw_Thomas_Fermi(Zion,Vi);
/*initial guess for the eigenvalues*/
paw_guess_eigenvalues(Zion,Vi);
it = 0;
converged = False;
while ((!converged) && (it < max_iter))
{
it = it + 1;
converged = True;
/* solve for each of the eigenstates */
for (i=0; i<= Nvalence-1; i++)
{
Etmp = eigenvalue[i];
if (Solver_Type==Schrodinger)
{
paw_R_Schrodinger(n[i],l[i],Vi,
&Etmp,psi[i],psi_prime[i]);
}
else
{
paw_R_Pauli(n[i],l[i],Zion,Vi,
&Etmp,psi[i],psi_prime[i]);
}
if (fabs(eigenvalue[i] - Etmp) >1.0e-10)
converged = False;
eigenvalue[i]=Etmp;
/*orthogonalize to lower orbitals*/
for (j=0;j<=i-1;j++)
{
if (l[i]==l[j])
{
sum = paw_dot_product(psi[i],psi[j]);
for (k=0;k<Ngrid;++k)
psi[i][k] = psi[i][k] - sum*psi[j][k];
}
}
/*normalize the orbital*/
for (k=0; k<=Ngrid-1; k++)
psi_tmp[k] = pow((psi[i][k]/rgrid[k]),2.0);
sum = paw_Integrate_LogGrid(psi_tmp);
for (k=0; k<=Ngrid-1; k++)
psi[i][k]=psi[i][k]/pow(sum,0.5);
}
/*get new density*/
paw_generate_density(rho);
/*get new potential*/
paw_set_kohn_sham_potential(rho);
Vo = paw_get_kohn_sham_potential();
/*****************************************/
/* Generate the next iteration potential */
/* using D.G. Anderson method */
/*****************************************/
thl = 0.0;
if (it > 1)
{
sn = 0.0;
sd = 0.0;
for (k=0; k<Ngrid; ++k)
{
rl0 = Vo[k] - Vi[k];
rl1 = Vo1[k] - Vi1[k];
dr = rl0 - rl1;
sn = sn + rl0*dr*(rgrid[k]*rgrid[k]);
sd = sd + dr*dr*(rgrid[k]*rgrid[k]);
}
thl = sn/sd;
}
for (k=0; k<=Ngrid-1; k++)
{
vn = (1.0-0.5)*( (1.0-thl)*Vi[k] + thl*Vi1[k] )
+ 0.5 *( (1.0-thl)*Vo[k] + thl*Vo1[k] );
Vi1[k] = Vi[k];
Vo1[k] = Vo[k];
Vi[k] = vn;
}
} /* end while */
if (!converged)
{
printf("Not Converged\n");
exit(1);
}
occupied_orbitals_done = True;
paw_generate_density(rho);
paw_set_kohn_sham_potential(rho);
/* free up temporary memory */
paw_dealloc_LogGrid(Vi);
paw_dealloc_LogGrid(Vo1);
paw_dealloc_LogGrid(Vi1);
}