doc and clean up log

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):

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

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