import pytriqs.utility.mpi as mpi from pytriqs.operators.util import * from pytriqs.archive import HDFArchive from triqs_cthyb import * from pytriqs.gf import * from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.converters.wien2k_converter import * dft_filename='SrVO3' U = 9.6 J = 0.8 beta = 40 loops = 10 # Number of DMFT sc-loops sigma_mix = 1.0 # Mixing factor of Sigma after solution of the AIM delta_mix = 1.0 # Mixing factor of Delta as input for the AIM dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF use_blocks = True # use bloc structure from DFT input prec_mu = 0.0001 h_field = 0.0 # Solver parameters p = {} p["max_time"] = -1 p["random_seed"] = 123 * mpi.rank + 567 p["length_cycle"] = 200 p["n_warmup_cycles"] = 100000 p["n_cycles"] = 1000000 p["perform_tail_fit"] = True p["fit_max_moment"] = 4 p["fit_min_n"] = 30 p["fit_max_n"] = 60 # If conversion step was not done, we could do it here. Uncomment the lines it you want to do this. #from triqs_dft_tools.converters.wien2k_converter import * #Converter = Wien2kConverter(filename=dft_filename, repacking=True) #Converter.convert_dft_input() #mpi.barrier() previous_runs = 0 previous_present = False if mpi.is_master_node(): f = HDFArchive(dft_filename+'.h5','a') if 'dmft_output' in f: ar = f['dmft_output'] if 'iterations' in ar: previous_present = True previous_runs = ar['iterations'] else: f.create_group('dmft_output') del f previous_runs = mpi.bcast(previous_runs) previous_present = mpi.bcast(previous_present) SK=SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=use_blocks,h_field=h_field) n_orb = SK.corr_shells[0]['dim'] l = SK.corr_shells[0]['l'] spin_names = ["up","down"] orb_names = [i for i in range(n_orb)] # Use GF structure determined by DFT blocks gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].iteritems()] # Construct Slater U matrix U_sph = U_matrix(l=2, U_int=U, J_hund=J) U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k')) Umat = t2g_submatrix(U_cubic, convention='wien2k') # Construct Hamiltonian and solver h_int = h_int_slater(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U_matrix=Umat) S = Solver(beta=beta, gf_struct=gf_struct) if previous_present: chemical_potential = 0 dc_imp = 0 dc_energ = 0 if mpi.is_master_node(): ar = HDFArchive(dft_filename+'.h5','a') S.Sigma_iw << ar['dmft_output']['Sigma_iw'] del ar chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ']) S.Sigma_iw << mpi.bcast(S.Sigma_iw) chemical_potential = mpi.bcast(chemical_potential) dc_imp = mpi.bcast(dc_imp) dc_energ = mpi.bcast(dc_energ) SK.set_mu(chemical_potential) SK.set_dc(dc_imp,dc_energ) for iteration_number in range(1,loops+1): if mpi.is_master_node(): print "Iteration = ", iteration_number SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrise Sigma SK.set_Sigma([ S.Sigma_iw ]) # set Sigma into the SumK class chemical_potential = SK.calc_mu( precision = prec_mu ) # find the chemical potential for given density S.G_iw << SK.extract_G_loc()[0] # calc the local Green function mpi.report("Total charge of Gloc : %.6f"%S.G_iw.total_density()) # Init the DC term and the real part of Sigma, if no previous runs found: if (iteration_number==1 and previous_present==False): dm = S.G_iw.density() SK.calc_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type) S.Sigma_iw << SK.dc_imp[0]['up'][0,0] # Calculate new G0_iw to input into the solver: if mpi.is_master_node(): # We can do a mixing of Delta in order to stabilize the DMFT iterations: S.G0_iw << S.Sigma_iw + inverse(S.G_iw) # The following lines are uncommented until issue #98 is fixed in TRIQS # ar = HDFArchive(dft_filename+'.h5','a') # if (iteration_number>1 or previous_present): # mpi.report("Mixing input Delta with factor %s"%delta_mix) # Delta = (delta_mix * delta(S.G0_iw)) + (1.0-delta_mix) * ar['dmft_output']['Delta_iw'] # S.G0_iw << S.G0_iw + delta(S.G0_iw) - Delta # ar['dmft_output']['Delta_iw'] = delta(S.G0_iw) S.G0_iw << inverse(S.G0_iw) # del ar S.G0_iw << mpi.bcast(S.G0_iw) # Solve the impurity problem: S.solve(h_int=h_int, **p) # Solved. Now do post-processing: mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density()) # Now mix Sigma and G with factor sigma_mix, if wanted: if (iteration_number>1 or previous_present): if mpi.is_master_node(): ar = HDFArchive(dft_filename+'.h5','a') mpi.report("Mixing Sigma and G with factor %s"%sigma_mix) S.Sigma_iw << sigma_mix * S.Sigma_iw + (1.0-sigma_mix) * ar['dmft_output']['Sigma_iw'] S.G_iw << sigma_mix * S.G_iw + (1.0-sigma_mix) * ar['dmft_output']['G_iw'] del ar S.G_iw << mpi.bcast(S.G_iw) S.Sigma_iw << mpi.bcast(S.Sigma_iw) # Write the final Sigma and G to the hdf5 archive: if mpi.is_master_node(): ar = HDFArchive(dft_filename+'.h5','a') ar['dmft_output']['iterations'] = iteration_number + previous_runs ar['dmft_output']['G_tau'] = S.G_tau ar['dmft_output']['G_iw'] = S.G_iw ar['dmft_output']['Sigma_iw'] = S.Sigma_iw ar['dmft_output']['G0-%s'%(iteration_number)] = S.G0_iw ar['dmft_output']['G-%s'%(iteration_number)] = S.G_iw ar['dmft_output']['Sigma-%s'%(iteration_number)] = S.Sigma_iw del ar # Set the new double counting: dm = S.G_iw.density() # compute the density matrix of the impurity problem SK.calc_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type) # Save stuff into the dft_output group of hdf5 archive in case of rerun: SK.save(['chemical_potential','dc_imp','dc_energ'])