diff --git a/python/solid_dmft/gw_embedding/bdft_converter.py b/python/solid_dmft/gw_embedding/bdft_converter.py index c63220b8..de6bebc8 100644 --- a/python/solid_dmft/gw_embedding/bdft_converter.py +++ b/python/solid_dmft/gw_embedding/bdft_converter.py @@ -92,13 +92,14 @@ def _get_dlr_from_IR(Gf_ir, ir_kernel, mesh_dlr_iw, dim=2): def check_iaft_accuracy(Aw, ir_kernel, stats, beta, dlr_wmax, dlr_prec, data_name): - mpi.report(f'##### Estimating the user-defined (wmax, eps) = ({dlr_wmax}, {dlr_prec}) for the DLR mesh #####\n') + mpi.report('============== DLR mesh check ==============\n') + mpi.report(f'Estimating accuracy of the user-defined (wmax, eps) = ' + f'({dlr_wmax}, {dlr_prec}) for the DLR mesh\n') ir_imp_kernel = IAFT(beta=beta, lmbda=beta * dlr_wmax, prec=dlr_prec) Aw_imp = ir_kernel.w_interpolate(Aw, ir_imp_kernel.wn_mesh('f'), 'f') ir_imp_kernel.check_leakage(Aw_imp, stats, data_name, w_input=True) - mpi.report('#'*80) - mpi.report("") + mpi.report('=================== done ===================\n') def calc_Sigma_DC_gw(Wloc_dlr, Gloc_dlr, Vloc, verbose=False): diff --git a/python/solid_dmft/gw_embedding/gw_flow.py b/python/solid_dmft/gw_embedding/gw_flow.py index 88bce17b..360ba1c1 100644 --- a/python/solid_dmft/gw_embedding/gw_flow.py +++ b/python/solid_dmft/gw_embedding/gw_flow.py @@ -485,7 +485,7 @@ def embedding_driver(general_params, solver_params, gw_params, advanced_params): ir_nw_half = len(ir_mesh_idx)//2 for i, (block, gf) in enumerate(Sigma_dlr_sumk): Vhf_imp_sIab[i,ish] = Sigma_Hartree_sumk[block] - # Check if sigma_ir[iw].conj() = sigma_ir[-iw] + # Make sure sigma_ir[iw].conj() = sigma_ir[-iw] for n in range(ir_nw_half): iw_pos = ir_nw_half+n iw_neg = ir_nw_half-1-n diff --git a/python/solid_dmft/io_tools/documentation.txt b/python/solid_dmft/io_tools/documentation.txt index b16be00b..359eaa42 100644 --- a/python/solid_dmft/io_tools/documentation.txt +++ b/python/solid_dmft/io_tools/documentation.txt @@ -221,6 +221,12 @@ cthyb crm_dyson_solver : bool, default = False use CRM Dyson solver to extract Sigma_imp from G(tau) (conflict with legendre_fit and tail_fit) set dlr_wmax and dlr_eps parameters in general section to use +crm_dlr_wmax: float, default = None + customized dlr_wmax for the crm_dyson_solver. Only used if crm_dyson_solver = True. + Set to dlr_wmax if crm_dlr_wmax = None. +crm_dlr_eps: float, default = None + customized dlr_eps for the crm_dyson_solver. Only used if crm_dyson_solver = True. + Set to dlr_eps if crm_dlr_eps = None. delta_interface : bool, default = False use delta interface in cthyb instead of input G0 diag_delta : bool, default = False @@ -317,6 +323,12 @@ ctseg crm_dyson_solver : bool, default = False use CRM Dyson solver to extract Sigma_imp from G(tau) (conflict with legendre_fit and tail_fit) set dlr_wmax and dlr_eps parameters in general section to use +crm_dlr_wmax: float, default = None + customized dlr_wmax for the crm_dyson_solver. Only used if crm_dyson_solver = True. + Set to dlr_wmax if crm_dlr_wmax = None. +crm_dlr_eps: float, default = None + customized dlr_eps for the crm_dyson_solver. Only used if crm_dyson_solver = True. + Set to dlr_eps if crm_dlr_eps = None. diag_delta : bool, default = False approximate the hybridization function as diagonal when using the delta interface fit_max_moment : int, default = None