int paw_get_orbital_index(int prin_n, int orb_l)
{
int i;
int index;
int orbital_found;
index = -1;
orbital_found = False;
for (i=0; i <= Ntotal-1;i++)
{
if ( n[i]==prin_n && l[i]==orb_l)
{
index = i;
orbital_found = True;
break;
}
}
if ( !(orbital_found))
{
printf("while generating paw basis \n");
printf("the all electron orbital %d%s could not be located \n",prin_n,paw_spd_Name(orb_l));
printf("please check your <orbitals> section \n");
exit(1);
}
return index;
}
void paw_print_basis_information(FILE *fp)
{
int i;
fprintf(fp,"\n");
fprintf(fp," Basis information :\n");
fprintf(fp,"\n");
fprintf(fp," nodal constraint = %s\n",
nodal_constraint);
fprintf(fp," projector method = %s\n",
projector_method);
fprintf(fp,"\n");
fprintf(fp," nl e fill dEkin\n");
for (i=0; i<nbasis; ++i)
{
fprintf(fp," %d%s %le %f %d%s\n",prin_n[i],paw_spd_Name(orb_l[i]),
e_ps[i],fill[i],delta_ekin[i],"%");
}
fprintf(fp,"\n\n");
}
/****************************************
Function name : paw_solve_pseudo_orbitals
Description :
Return type : void
Author : Marat Valiev
Date & Time : 5/15/00
****************************************/
void paw_solve_pseudo_orbitals()
{
int i;
int k;
int i_end_point;
int Ngrid;
double scale;
double *rgrid;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
for (i=0;i<= nbasis-1;i++)
{
i_end_point = paw_get_grid_index(1.2*r_orbital[i]);
paw_solve_paw_scattering(orb_l[i], 3*r_orbital[i], e_ps[i], psi_ps[i],psi_ps_prime[i]);
if (paw_debug())
printf("%d%s log derivative %le %le \n",prin_n[i],paw_spd_Name(orb_l[i]),
psi_ps_prime[i][i_end_point]/(psi_ps[i][i_end_point]*rgrid[i_end_point]*paw_log_amesh_LogGrid()),
phi0_prime[i][i_end_point]/(phi0[i][i_end_point]*rgrid[i_end_point]*paw_log_amesh_LogGrid()));
/*rescale the orbitals*/
scale = phi_ps0[i][i_r_orbital[i]]/psi_ps[i][i_r_orbital[i]];
for (k=0;k<=i_end_point;++k)
{
psi_ps[i][k] = psi_ps[i][k]*scale;
psi_ps_prime[i][k] = psi_ps_prime[i][k]*scale;
}
for (k=i_end_point+1;k<=Ngrid-1;++k)
{
psi_ps[i][k] = phi_ps0[i][k];
psi_ps_prime[i][k] = phi_ps0_prime[i][k];
}
}
}
/****************************************
Function name : paw_print_orbital_information
Description :
Return type : void
Argument : FILE *fp
Author : Marat Valiev
Date & Time : 3/31/99 3:01:37 PM
****************************************/
void paw_print_orbital_information(FILE *fp)
{
int i;
fprintf(fp,"\n************ ORBITALS ********\n");
fprintf(fp,"number of valence orbitals : %d\n",Nvalence);
fprintf(fp,"number of virtual orbitals : %d\n",Nvirt);
fprintf(fp,"number of scattering orbitals : %d\n\n",Nscat);
fprintf(fp,"n\tl\tpopulation\tEigenvalue\tDescription\n");
for (i=0; i<Ntotal; ++i)
{
fprintf(fp,"%d\t%s\t%.2lf\t\t%f\t%s\n",n[i],paw_spd_Name(l[i]),
fill[i],eigenvalue[i],paw_orbital_type_name(orb_type[i]));
}
fprintf(fp,"\n\n");
}
void paw_print_paw_potential_information(FILE *fp)
{
int i;
int *n;
int *l;
fprintf(fp,"\n");
fprintf(fp," Paw potential information :\n");
fprintf(fp,"\n");
fprintf(fp," reference potential matching radius = %le\n",
paw_get_potential_matching_radius());
fprintf(fp," reference potential rcut parameter = %le\n",
rc_ref);
fprintf(fp," lambda parameter = %le\n",
lambda);
fprintf(fp," potential tolerance = %le\n",
pot_tolerance);
fprintf(fp,"\n");
n = paw_get_pointer_paw_n_array();
l = paw_get_pointer_l_array();
fprintf(fp," nl c[i] rcut[i] \n");
for (i=0;i<=nbasis-1;i++)
{
fprintf(fp," %d%s %f %f \n",n[i],paw_spd_Name(l[i]),c[i],
rc_pot[i]);
}
fprintf(fp,"\n\n");
}
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);
}
}
}
/****************************************
Function name : solve_pseudo_orbitals
Description :
Return type : void
Author : Marat Valiev
Date & Time : 4/7/99 2:31:16 PM
****************************************/
void paw_generate_pseudo_orbitals()
{
int i;
int k;
int Ngrid;
int max_iter;
int converged;
int iteration;
int match;
int status;
double log_amesh;
double f1,f2;
double *V;
double *rgrid;
double *f;
double norm;
char output[300];
FILE *fp;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
log_amesh = paw_log_amesh_LogGrid();
/*set maximum number of iterations*/
max_iter = 600;
for (i = 0; i <= nbasis-1; i++)
{
iteration = 0;
converged = False;
status = False;
match = i_r_orbital[i];
/*Start the selfconsistent loop over given ps state */
while ((iteration <= max_iter) && (!converged))
{
++iteration;
/* get pseudopotential*/
V = paw_get_paw_potential(i);
/*
if(orb_type[i]==bound || orb_type[i]==virt)
{
status = paw_R_Schrodinger(prin_n_ps[i],
orb_l[i],
V,
&e_ps[i],
phi_ps[i],
phi_ps_prime[i]);
}
else if(orb_type[i]==scattering)
{
status = paw_R_Schrodinger_Fixed_Logderiv(prin_n_ps[i],
orb_l[i],
V,
match,
log_deriv[i],
&e_ps[i],
phi_ps[i],
phi_ps_prime[i]);
}
else
{
printf("unknown orbital type\n");
exit(1);
}
*/
status = paw_R_Schrodinger_Fixed_Logderiv(prin_n_ps[i],
orb_l[i],
V,
match,
log_deriv[i],
&e_ps[i],
phi_ps[i],
phi_ps_prime[i]);
/*Update pseudopotential potential*/
paw_update_paw_potential(&converged, i, e[i], e_ps[i],phi_ps[i]);
}
/*report on convergence status*/
if (converged && (status))
{
if (paw_debug()) printf("\n%d%d pseudo orbital with the eigenvalue=%f has been found\n",
prin_n[i], orb_l[i], e_ps[i]);
}
else
{
if (paw_debug()) printf("Unable to find %d%d orbital\n ",
prin_n[i], orb_l[i]);
}
norm = phi[i][match]/phi_ps[i][match];
/*scale ps orbital */
for (k=0;k<=match;k++)
{
phi_ps[i][k]=phi_ps[i][k]*norm;
phi_ps_prime[i][k]=phi_ps_prime[i][k]*norm;
}
for (k=match+1;k<=Ngrid-1;k++)
{
phi_ps[i][k]=phi[i][k];
phi_ps_prime[i][k]=phi_prime[i][k];
}
}
if (paw_debug())
{
for (i = 0; i <= nbasis-1; ++i)
{
sprintf(output, "%s%s%d%d", paw_sdir(),"test",prin_n[i],orb_l[i]);
fp = fopen(output, "w+");
for (k = 0; k < Ngrid; k++)
{
fprintf(fp, "%f\t%f\t%f\n", rgrid[k], phi[i][k],phi_ps[i][k]);
}
fclose(fp);
}
}
pseudo_orbitals_done = True;
/* save original basis functions */
for (i=0;i<=nbasis-1;i++)
{
for (k = 0; k <= Ngrid-1; k++)
{
phi0[i][k] = phi[i][k];
phi0_prime[i][k] = phi_prime[i][k];
phi_ps0[i][k] = phi_ps[i][k];
phi_ps0_prime[i][k] = phi_ps_prime[i][k];
}
}
/* calculate densities */
paw_Zero_LogGrid(rho);
paw_Zero_LogGrid(rho_ps);
for (i = 0; i <= nbasis-1; i++)
{
for (k = 0; k <= Ngrid-1; k++)
{
rho[k] += fill[i]*pow((phi0[i][k]/rgrid[k]),2.0);
rho_ps[k] += fill[i]*pow((phi_ps0[i][k]/rgrid[k]),2.0);
}
}
/*calculate kinetic energy*/
ekin = paw_get_kinetic_energy(nbasis, orb_l, fill, phi, phi_prime);
f = paw_alloc_LogGrid();
for (i = 0; i <= nbasis-1; i++)
{
for (k=0; k<=Ngrid-1; k++)
{
f[k] = 0.5*phi_prime[i][k]/(rgrid[k]*log_amesh)*
phi_prime[i][k]/(rgrid[k]*log_amesh) -
0.5*phi_ps_prime[i][k]/(rgrid[k]*log_amesh)*
phi_ps_prime[i][k]/(rgrid[k]*log_amesh);
}
f1 = paw_Def_Integr(0.0,f,0.0,Ngrid-1);
for (k=0; k<=Ngrid-1; k++)
{
f[k] = 0.5*phi_prime[i][k]/(rgrid[k]*log_amesh)*
phi_prime[i][k]/(rgrid[k]*log_amesh);
}
f2 = paw_Def_Integr(0.0,f,0.0,Ngrid-1);
delta_ekin[i] = (int)(100*f1/f2);
if (paw_debug())
printf("kinetic energy of the %d%s orbital was reduced by %d%s\n",
prin_n[i],paw_spd_Name(orb_l[i]),delta_ekin[i],"%");
}
paw_dealloc_LogGrid(f);
}
/****************************************
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_print_basis_to_file
Description :
Return type : void
Author : Marat Valiev
Date & Time : 3/31/99 3:01:57 PM
****************************************/
void paw_print_basis_test_to_file(char* atom_name)
{
int i;
int j;
int k;
int Ngrid;
double *rgrid;
char data_filename[300];
char script_filename[300];
char nl_name[20];
char title[20];
FILE *fp;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
if (paw_debug())
{
sprintf(data_filename,"%s%s_test.dat",paw_sdir(),atom_name);
printf("data_filename: %s\n",data_filename);
fp = fopen(data_filename,"w+");
for (k=0; k<=Ngrid-1; k++)
{
fprintf(fp,"%le", rgrid[k]);
for (i=0; i<=nbasis-1; i++)
fprintf(fp,"\t%le \t%le",phi_ps0[i][k],psi_ps[i][k]);
fprintf(fp,"\n");
}
fclose(fp);
/*gnu script file */
for (i=0,j=2; i<=nbasis-1; i++,j=j+2)
{
sprintf(nl_name,"%d%s",prin_n[i],paw_spd_Name(orb_l[i]));
sprintf(script_filename,"%s%s_%s_test.plt",paw_sdir(),atom_name,nl_name);
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[0:%f] \n",1.5*r_orbital[i]);
fprintf(fp,"set grid \n");
fprintf(fp,"set key \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set xlabel \"r (a0)\" \n");
fprintf(fp,"set title \" %s paw_basis test for %s\\n (e=%f Hartree)\" \n",
nl_name,atom_name,e_ps[i]);
sprintf(title,"%s (%f)",nl_name,e_ps[i]);
fprintf(fp,"plot \"%s\" using 1:%d title \" original pseudo orbital \" , ",data_filename,j);
fprintf(fp,"\"%s\" using 1:%d title \" solution of PAW Hamiltonian \" with points\n",data_filename,j+1);
fprintf(fp,"\n");
fprintf(fp,"pause -1\n");
fclose(fp);
}
}
}
/****************************************
Function name : paw_print_basis_to_file
Description :
Return type : void
Author : Marat Valiev
Date & Time : 3/31/99 3:01:57 PM
****************************************/
void paw_print_basis_to_file(char* atom_name)
{
int i;
int j;
int k;
int Ngrid;
double *rgrid;
char data_filename[300];
char script_filename[300];
char nl_name[20];
char title[20];
FILE *fp;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
if (paw_debug())
{
sprintf(data_filename,"%s%s_paw.dat",paw_sdir(),atom_name);
fp = fopen(data_filename,"w+");
for (k=0; k<=Ngrid-1; k++)
{
fprintf(fp,"%le", rgrid[k]);
for (i=0; i<=nbasis-1; i++)
fprintf(fp,"\t%le \t%le \t%le ",phi[i][k],phi_ps[i][k],prj_ps[i][k]);
fprintf(fp,"\n");
}
fclose(fp);
/* individual orbitals gnu script file */
for (i=0,j=2; i<=nbasis-1; i++,j=j+3)
{
sprintf(nl_name,"%d%s",prin_n[i],paw_spd_Name(orb_l[i]));
sprintf(script_filename,"%s%s_%s_paw.plt",paw_sdir(),atom_name,nl_name);
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[0:%f] \n",1.5*r_orbital[i]);
fprintf(fp,"set grid \n");
fprintf(fp,"set key \n");
fprintf(fp,"set nolabel \n");
fprintf(fp,"set xlabel \"r (a0)\" \n");
fprintf(fp,"set title \" %s paw_basis for %s\\n (e=%f Hartree)\" \n",
nl_name,atom_name,e_ps[i]);
sprintf(title,"%s (%f)",nl_name,e_ps[i]);
fprintf(fp,"plot \"%s\" using 1:%d title \" all-electron orbital \" , ",data_filename,j);
fprintf(fp,"\"%s\" using 1:%d title \" pseudo orbital \" , ",data_filename,j+1);
fprintf(fp,"\"%s\" using 1:%d title \" projector \" \n",data_filename,j+2);
fprintf(fp,"\n");
fprintf(fp,"pause -1\n");
fclose(fp);
}
}
}
/****************************************
Function name : paw_save_orbitals_to_file
Description :
Return type : void
Author : Marat Valiev
Date & Time : 3/31/99 3:01:57 PM
****************************************/
void paw_print_orbitals_to_file(char* atom_name)
{
int i;
int k;
int Ngrid;
double *rgrid;
char data_filename[300];
char script_filename[300];
char nl_name[20];
char title[20];
FILE *fp;
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
if (paw_debug())
{
sprintf(data_filename,"%s%s_orb.dat",paw_sdir(),atom_name);
fp = fopen(data_filename,"w+");
for (k=0; k<=Ngrid-1; k++)
{
fprintf(fp,"%le", rgrid[k]);
for (i=0; i<=Ntotal-1; i++)
{
fprintf(fp,"\t%le",psi[i][k]);
}
fprintf(fp,"\n");
}
fclose(fp);
/* all orbitals gnu script file */
sprintf(script_filename,"%s%s_all_orb.plt",paw_sdir(),atom_name);
fp = fopen(script_filename,"w+");
fprintf(fp,
"set title \" Kohn-Sham bound states for %s \" \n",
atom_name);
fprintf(fp,"set nolabel \n");
fprintf(fp,"set key right top box\n");
fprintf(fp,"set grid \n");
fprintf(fp,"set xlabel \"r (a0)\" \n");
fprintf(fp,"set style data lines \n");
fprintf(fp,"set autoscale \n");
fprintf(fp,"set xr[0:5] \n");
i=0;
sprintf(nl_name,"%d%s",n[i],paw_spd_Name(l[i]));
sprintf(title,"%s (%f)",nl_name,eigenvalue[i]);
fprintf(fp,"plot \"%s\" using 1:2 title \"%s\" ",data_filename,title);
for (i=1; i<=Nbound-1; i++)
{
sprintf(nl_name,"%d%s",n[i],paw_spd_Name(l[i]));
sprintf(title,"%s (%f)",nl_name,eigenvalue[i]);
fprintf(fp,",\"\" using 1:%d title \"%s\" ",i+2,title);
}
fprintf(fp,"\n");
fprintf(fp,"pause -1\n");
fclose(fp);
/* individual orbitals gnu script file */
for (i=0; i<=Ntotal-1; i++)
{
sprintf(nl_name,"%d%s",n[i],paw_spd_Name(l[i]));
sprintf(script_filename,"%s%s_%s_orb.plt",paw_sdir(),atom_name,nl_name);
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[0:%d] \n",n[i]+l[i]);
fprintf(fp,"set xlabel \"r (a0)\" \n");
fprintf(fp,"set grid \n");
fprintf(fp,"set nokey \n");
fprintf(fp,"set title \" %s orbital for %s\\n (e=%f Hartree)\" \n",
nl_name,atom_name,eigenvalue[i]);
sprintf(title,"%s (%f)",nl_name,eigenvalue[i]);
fprintf(fp,"plot \"%s\" using 1:%d title \"%s\" ",data_filename,i+2,title);
fprintf(fp,"\n");
fprintf(fp,"pause -1\n");
fclose(fp);
}
}
}
