/****************************************
Function name : paw_find_word
Description : gives the location of the word
in the file;
if successfull returns 0 and places
the file pointer right after the word;
if fails returns 1
Return type : int
Argument : char* my_word
Argument : FILE *fp
Author : Marat Valiev
Date & Time : 1/7/99 3:58:25 PM
****************************************/
int paw_find_word(char* my_word, FILE *fp)
{
char *w;
rewind(fp);
w = paw_get_word(fp);
if (strcmp(my_word,w)!=0)
{
rewind(fp);
w = paw_get_word(fp);
while ((w!=NIL) && (strcmp(my_word,w)!=0))
w = paw_get_word(fp);
}
if (w==NIL)
{
if (paw_debug()) printf("warning: %s section not found\n",my_word);
return 1;
}
else
{
return 0;
}
}
/****************************************
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 : generate_projectors
Description :
Return type : void
Author : Marat Valiev
Date & Time : 4/7/99 2:31:54 PM
****************************************/
void paw_generate_projectors()
{
int i;
int j;
double norm;
double norm_error;
if (strcmp(projector_method,"vanderbilt")==0)
{
paw_generate_projectors_vanderbilt();
}
else if (strcmp(projector_method,"blochl")==0)
{
paw_generate_projectors_blochl();
}
else
{
printf("error, unknown projector_method in generate_projectors \n");
exit(1);
}
/*Check paw basis orthogonality*/
norm_error = 0.0;
for (i = 0; i <= nbasis-1; i++)
{
for (j = 0; j <= nbasis-1; j++)
{
if (orb_l[i] == orb_l[j])
{
norm = paw_dot_product(prj_ps[i],phi_ps[j]);
if (i==j) norm = norm - 1.0;
if (fabs(norm) > norm_error) norm_error=fabs(norm);
}
}
}
if (paw_debug())
printf("paw basis is orthogonal to within %le \n",norm_error);
projectors_done = True;
}
/****************************************
Function name : paw_init_LogGrid
Description :
Return type : void
Argument : double Z -> ion charge
Argument : FILE *fp
Author : Marat Valiev
Date & Time : 1/7/99 4:26:57 PM
****************************************/
void paw_init_LogGrid_from_file( double Z, FILE *fp)
{
int i;
char input[30];
strcpy(input,"<grid>");
if (paw_find_word(input,fp) != 0)
{
if (paw_debug()) printf("Using default parameters\n");
Lmax=25.0;
amesh=1.005;
log_amesh = log(amesh);
r0 = r0Z/Z;
Ngrid = (int) floor(log(Lmax/r0)/log_amesh)+1;
}
else
{
fscanf(fp,"%le",&Lmax);
fscanf(fp,"%d", &Ngrid);
fscanf(fp,"%le",&r0);
log_amesh = log(Lmax/r0)/(Ngrid-1);
amesh = exp(log_amesh);
}
Lmax = r0*pow(amesh,Ngrid-1);
rgrid = paw_alloc_LogGrid();
rgrid2 = paw_alloc_LogGrid();
rgrid3 = paw_alloc_LogGrid();
scratch = paw_alloc_LogGrid();
/* define rgrid */
rgrid[0] = r0;
for (i=1; i <= Ngrid-1; ++i)
rgrid[i] = amesh*rgrid[i-1];
for (i=0; i <= Ngrid-1; ++i)
{
rgrid2[i] = rgrid[i]*rgrid[i];
rgrid3[i] = rgrid[i]*rgrid[i]*rgrid[i];
}
}
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 : 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_projectors_blochl()
{
int i;
int j;
int k;
int Ngrid;
double norm;
double max_prj;
double max_phi;
double max_phi_ps;
double tmp_prj;
double *V_ref;
double *V;
double *rgrid;
double **b;
double **L;
double **U;
double **L_inv;
double **U_inv;
double **test_matrix;
char output[300];
FILE *fp;
/*make sure the pseudo orbitalas were found*/
if (! pseudo_orbitals_done)
{
printf("cannot calculate projectors\n");
printf("pseudo basis is not ready\n");
exit(1);
}
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
b = paw_alloc_2d_array(nbasis,nbasis);
L = paw_alloc_2d_array(nbasis,nbasis);
L_inv = paw_alloc_2d_array(nbasis,nbasis);
U = paw_alloc_2d_array(nbasis,nbasis);
U_inv = paw_alloc_2d_array(nbasis,nbasis);
test_matrix = paw_alloc_2d_array(nbasis,nbasis);
/*obtain the ref potential*/
V_ref = paw_get_ref_pot();
/*form initial guess for projectors as in Blochl*/
for (i = 0; i < nbasis; ++i)
{
V = paw_get_paw_potential(i);
for (k = 0; k < Ngrid; ++k)
prj_ps[i][k] = (V_ref[k] - V[k])*phi_ps[i][k];
if (paw_debug())
{
sprintf(output, "%s%s_%d%d", paw_sdir(),"p",prin_n[i],orb_l[i]);
fp = fopen(output, "w+");
for (k = 0; k < Ngrid; ++k)
{
fprintf(fp, "%le\t %le\t %le \n", rgrid[k], prj_ps[i][k],(V_ref[k] - V[k]));
}
fclose(fp);
}
}
/*check for accidental null projectors*/
for (i = 0; i < nbasis; ++i)
{
max_prj = 0.0;
for (k = 0; k < Ngrid; ++k)
{
tmp_prj = fabs(prj_ps[i][k]);
if (tmp_prj > max_prj)
max_prj = tmp_prj;
}
if (max_prj <0.000001)
{
printf("found null projectors, aborting the program ... \n");
exit(1);
}
}
for (i=0;i<=nbasis-1;i++)
{
for (j=0;j<=nbasis-1;j++)
{
if (orb_l[i] == orb_l[j] )
{
b[i][j] = paw_dot_product(phi_ps[j],prj_ps[i]);
}
else
{
b[i][j] = 0.0;
}
}
}
paw_lu_decompose(nbasis, b, L, U);
paw_triang_matrix_inverse("l",nbasis,L,L_inv);
paw_triang_matrix_inverse("u",nbasis,U,U_inv);
for (i=0;i<=nbasis-1;i++)
{
for (k = 0; k <= Ngrid-1; k++)
prj_ps0[i][k] = prj_ps[i][k];
}
for (i=0;i<=nbasis-1;i++)
{
paw_Zero_LogGrid(prj_ps[i]);
paw_Zero_LogGrid(phi[i]);
paw_Zero_LogGrid(phi_ps[i]);
paw_Zero_LogGrid(phi_prime[i]);
paw_Zero_LogGrid(phi_ps_prime[i]);
}
for (i=0;i<=nbasis-1;i++)
{
for (j=0;j<=i;j++)
{
for (k = 0; k <= Ngrid-1; k++)
{
prj_ps[i][k] = prj_ps[i][k] + L_inv[i][j]*prj_ps0[j][k];
phi[i][k] = phi[i][k] + U_inv[j][i]*phi0[j][k];
phi_ps[i][k] = phi_ps[i][k] + U_inv[j][i]*phi_ps0[j][k];
phi_prime[i][k] = phi_prime[i][k] + U_inv[j][i]*phi0_prime[j][k];
phi_ps_prime[i][k] = phi_ps_prime[i][k] + U_inv[j][i]*phi_ps0_prime[j][k];
}
}
}
for (i=0;i<=nbasis-1;i++)
paw_Zero_LogGrid(prj_ps0[i]);
for (i=0;i<=nbasis-1;i++)
{
for (j=0;j<=nbasis-1;j++)
{
for (k = 0; k <= Ngrid-1; k++)
{
prj_ps0[i][k] = prj_ps0[i][k] + U_inv[i][j]*prj_ps[j][k];
}
}
}
/*rescale basis*/
for (i = 0; i <= nbasis-1; i++)
{
max_prj = 0.0;
max_phi = 0.0;
max_phi_ps = 0.0;
for (k = 0; k < i_r_orbital[i]; k++)
{
if (max_prj < fabs(prj_ps[i][k]))
max_prj = fabs(prj_ps[i][k]);
if (max_phi_ps < fabs(phi_ps[i][k]))
max_phi_ps = fabs(phi_ps[i][k]);
}
if (max_prj == 0.0 || max_phi_ps == 0.0)
{
printf("division by zero while rescaling basis\n");
exit(99);
}
norm = 0.75*sqrt(max_phi_ps/max_prj);
max_prj = 0.0;
max_phi = 0.0;
max_phi_ps = 0.0;
scaling_factor[i] = norm;
for (k = 0; k < Ngrid; ++k)
{
prj_ps[i][k] = prj_ps[i][k]*norm;
phi[i][k] = phi[i][k]/norm;
phi_ps[i][k] = phi_ps[i][k]/norm;
phi_prime[i][k] = phi_prime[i][k]/norm;
phi_ps_prime[i][k] = phi_ps_prime[i][k]/norm;
}
}
for (i = 0; i <= nbasis-1; i++)
{
for (j = 0; j <= nbasis-1; j++)
{
tr_matrix[i][j] = U_inv[i][j];
}
}
if (paw_debug())
printf("derivative=%f\n",phi_ps_prime[0][0]/(rgrid[0]*paw_log_amesh_LogGrid()));
}
void paw_generate_projectors_vanderbilt()
{
int i;
int j;
int k;
int Ngrid;
double norm;
double max_prj;
double max_phi;
double max_phi_ps;
double tmp_prj;
double *V_ref;
double *V;
double *rgrid;
double **b;
double **prj_ps0;
char output[300];
FILE *fp;
/*make sure the pseudo orbitalas were found*/
if (! pseudo_orbitals_done)
{
printf("cannot calculate projectors\n");
printf("pseudo basis is not ready\n");
exit(1);
}
Ngrid = paw_N_LogGrid();
rgrid = paw_r_LogGrid();
b = paw_alloc_2d_array(nbasis,nbasis);
prj_ps0 = paw_alloc_2d_array(nbasis,Ngrid);
/*obtain the ref potential*/
V_ref = paw_get_ref_pot();
/*form initial guess for projectors as in Blochl*/
for (i = 0; i < nbasis; ++i)
{
V = paw_get_paw_potential(i);
for (k = 0; k < Ngrid; ++k)
prj_ps[i][k] = (V_ref[k] - V[k])*phi_ps[i][k];
if (paw_debug())
{
sprintf(output, "%s%s_%d%d", paw_sdir(),"p",prin_n[i],orb_l[i]);
fp = fopen(output, "w+");
for (k = 0; k < Ngrid; ++k)
{
fprintf(fp, "%le\t %le\t %le \n", rgrid[k], prj_ps[i][k],(V_ref[k] - V[k]));
}
fclose(fp);
}
}
/*check for accidental null projectors*/
for (i = 0; i < nbasis; ++i)
{
max_prj = 0.0;
for (k = 0; k < Ngrid; ++k)
{
tmp_prj = fabs(prj_ps[i][k]);
if (tmp_prj > max_prj)
max_prj = tmp_prj;
}
if (max_prj <0.000001)
{
printf("found null projectors, aborting the program ... \n");
exit(1);
}
}
for (i=0;i<=nbasis-1;i++)
{
for (j=0;j<=nbasis-1;j++)
{
if (orb_l[i] == orb_l[j] )
{
b[i][j] = paw_dot_product(phi_ps[j],prj_ps[i]);
}
else
{
b[i][j] = 0.0;
}
}
}
paw_get_inverse(b,nbasis);
for (i=0;i<=nbasis-1;i++)
{
for (k = 0; k <= Ngrid-1; k++)
prj_ps0[i][k] = prj_ps[i][k];
}
for (i=0;i<=nbasis-1;i++)
{
paw_Zero_LogGrid(prj_ps[i]);
}
for (i=0;i<=nbasis-1;i++)
{
for (j=0;j<=nbasis-1;j++)
{
for (k = 0; k <= Ngrid-1; k++)
prj_ps[i][k] = prj_ps[i][k] + b[i][j]*prj_ps0[j][k];
}
}
for (i=0;i<=nbasis-1;i++)
{
norm = paw_dot_product(prj_ps[i],phi_ps[i]);
if (fabs(norm) < SMALL)
{
printf("division by zero while normalizing prj_pss");
exit(99);
}
if (paw_debug()) printf("prj_ps norm=%le\n",norm);
for (k = 0; k < Ngrid; ++k)
prj_ps[i][k] = prj_ps[i][k]/norm;
}
/*rescale basis*/
for (i = 0; i <= nbasis-1; i++)
{
max_prj = 0.0;
max_phi = 0.0;
max_phi_ps = 0.0;
for (k = 0; k < i_r_orbital[i]; k++)
{
if (max_prj < fabs(prj_ps[i][k]))
max_prj = fabs(prj_ps[i][k]);
if (max_phi_ps < fabs(phi_ps[i][k]))
max_phi_ps = fabs(phi_ps[i][k]);
}
if (max_prj == 0.0 || max_phi_ps == 0.0)
{
printf("division by zero while rescaling basis\n");
exit(99);
}
norm = 0.75*sqrt(max_phi_ps/max_prj);
max_prj = 0.0;
max_phi = 0.0;
max_phi_ps = 0.0;
for (k = 0; k < Ngrid; ++k)
{
prj_ps[i][k] = prj_ps[i][k]*norm;
phi[i][k] = phi[i][k]/norm;
phi_ps[i][k] = phi_ps[i][k]/norm;
phi_prime[i][k] = phi_prime[i][k]/norm;
phi_ps_prime[i][k] = phi_ps_prime[i][k]/norm;
}
}
}
/****************************************
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);
}
}
}
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);
}