diff --git a/doc/ce_input/ce.py b/doc/ce_input/ce.py index e11dc18..77f1305 100644 --- a/doc/ce_input/ce.py +++ b/doc/ce_input/ce.py @@ -37,12 +37,12 @@ filename = 'ce' -beta = 100.0 +beta = 100.0 -mesh = MeshImFreq(beta = beta, n_iw = 1025, S = 'Fermion' +mesh = MeshImFreq(beta = beta, n_iw = 1025, S = 'Fermion') SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False, mesh = mesh) - + Sigma = SK.block_structure.create_gf(beta=beta) SK.put_Sigma([Sigma]) G = SK.extract_G_loc(transform_to_solver_blocks=False) @@ -69,7 +69,7 @@ S = Solver(beta=beta, gf_struct=gf_struct) # Construct the Hamiltonian and save it in Hamiltonian_store.txt -H = Operator() +H = Operator() U = 6.0 J = 0.7 @@ -95,7 +95,7 @@ if not 'DMFT_input' in ar: ar.create_group('DMFT_input') if not 'Iterations' in ar['DMFT_input']: ar['DMFT_input'].create_group('Iterations') - if 'iteration_count' in ar['DMFT_results']: + if 'iteration_count' in ar['DMFT_results']: iteration_offset = ar['DMFT_results']['iteration_count']+1 S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)] SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)] @@ -125,9 +125,9 @@ # The infamous DMFT self consistency cycle for it in range(iteration_offset, iteration_offset + n_iterations): - + mpi.report('Doing iteration: %s'%it) - + # Get G0 S.G0_iw << inverse(S.Sigma_iw + inverse(S.G_iw)) @@ -143,13 +143,13 @@ SK.put_Sigma(Sigma_imp=[S.Sigma_iw]) SK.calc_mu(precision=0.01) S.G_iw << SK.extract_G_loc()[0] - + # print densities for sig,gf in S.G_iw: mpi.report("Orbital %s density: %.6f"%(sig,dm[sig][0,0])) mpi.report('Total charge of Gloc : %.6f'%S.G_iw.total_density()) - if mpi.is_master_node(): + if mpi.is_master_node(): ar['DMFT_results']['iteration_count'] = it ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw ar['DMFT_results']['Iterations']['Sigma_w_it'+str(it)] = S.Sigma_w