/**************************************** 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); }
/**************************************** 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); }
/**************************************** 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); } }
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); }