/**************************************** Function name : paw_update_paw_potential Description : Return type : void Argument : int conv_status Argument : int i Argument : double *w Author : Marat Valiev Date & Time : 1/10/99 6:27:44 PM ****************************************/ void paw_update_paw_potential(int *conv_status, int i, double eig, double eig_ps,double *w) { int k; int Ngrid; double sv; double dcl; double eps; double *tmp; eps = 1.0e-7; Ngrid = paw_N_LogGrid(); tmp = paw_scratch_LogGrid(); for (k = 0; k <= Ngrid-1; k++) { tmp[k]= fcut[i][k] * w[k] * w[k]; } sv = paw_Def_Integr(0.0,tmp,0.0,Ngrid-1); dcl = (eig - eig_ps) / sv; /*In case of the overflow rescale dcl*/ if (fabs(dcl)>100) dcl = 10*fabs(dcl)/dcl; c[i] = c[i] + dcl; *conv_status = (fabs(dcl) <= eps); /*Form new paw potential if necessary*/ if (!(*conv_status)) for (k = 0; k <= Ngrid-1; k++) V_paw[i][k] = V_ref[k] + c[i] * fcut[i][k]; }
/**************************************** 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); }