[fix] wrong access to solver params

python/solid_dmft/dmft_cycle.py

@@ -669,7 +669,7 @@ def _dmft_step(sum_k, solvers, it, general_params,
             solvers[icrsh].G0_freq << make_hermitian(solvers[icrsh].G0_freq)
         sum_k.symm_deg_gf(solvers[icrsh].G0_freq, ish=icrsh)
 
-        if ((solver_type_per_imp[icrsh] == 'cthyb' and solver_params[icrsh]['delta_interface'])
+        if ((solver_type_per_imp[icrsh] == 'cthyb' and solvers[icrsh].solver_params['delta_interface'])
                 or solver_type_per_imp[icrsh] == 'ctseg'):
             mpi.report('\n Using the delta interface for passing Delta(tau) and Hloc0 directly to the solver.')
              # prepare solver input
@@ -689,7 +689,7 @@ def _dmft_step(sum_k, solvers, it, general_params,
                     solvers[icrsh].Delta_time[name] << make_gf_from_fourier(solvers[icrsh].Delta_freq[name],
                                                                            solvers[icrsh].Delta_time.mesh, tail)
 
-                if solver_params[icrsh]['diag_delta']:
+                if solvers[icrsh].solver_params['diag_delta']:
                     for o1 in range(g0.target_shape[0]):
                         for o2 in range(g0.target_shape[0]):
                             if o1 != o2:
@@ -701,7 +701,7 @@ def _dmft_step(sum_k, solvers, it, general_params,
                     for o1 in range(spin_block.shape[0]):
                         for o2 in range(spin_block.shape[1]):
                             # check if off-diag element is larger than threshold
-                            if o1 != o2 and abs(spin_block[o1,o2]) < solver_params[icrsh]['off_diag_threshold']:
+                            if o1 != o2 and abs(spin_block[o1,o2]) < solvers[icrsh].solver_params['off_diag_threshold']:
                                 continue
                             else:
                                 # TODO: adapt for SOC calculations, which should keep the imag part
@@ -718,7 +718,7 @@ def _dmft_step(sum_k, solvers, it, general_params,
         # store DMFT input directly in last_iter
         if mpi.is_master_node():
             archive['DMFT_results/last_iter']['G0_freq_{}'.format(icrsh)] = solvers[icrsh].G0_freq
-            if solver_type_per_imp[icrsh] == 'cthyb' and solver_params[icrsh]['delta_interface']:
+            if solver_type_per_imp[icrsh] == 'cthyb' and solvers[icrsh].solver_params['delta_interface']:
                 archive['DMFT_results/last_iter']['Delta_time_{}'.format(icrsh)] = solvers[icrsh].Delta_time
 
         # setup of measurement of chi(SzSz(tau) if requested

python/solid_dmft/gw_embedding/gw_flow.py

@@ -355,7 +355,7 @@ def embedding_driver(general_params, solver_params, gw_params, advanced_params):
         # dyson equation to extract G0_freq, using Hermitian symmetry (always needed in solver postprocessing)
         solvers[ish].G0_freq << make_hermitian(make_gf_imfreq(G0_dlr, n_iw=general_params['n_iw']))
 
-        if ((solver_type_per_imp[ish] == 'cthyb' and solver_params[ish]['delta_interface'])
+        if ((solver_type_per_imp[ish] == 'cthyb' and solvers[ish].solver_params['delta_interface'])
                 or solver_type_per_imp[ish] == 'ctseg'):
             mpi.report('\n Using the delta interface for passing Delta(tau) and Hloc0 directly to the solver.\n')
 
@@ -391,7 +391,7 @@ def embedding_driver(general_params, solver_params, gw_params, advanced_params):
                 else:
                     solvers[ish].Delta_time[name] << Delta_tau
 
-                if solver_params[ish]['diag_delta']:
+                if solvers[ish].solver_params['diag_delta']:
                     for o1 in range(imp_eal[name].shape[0]):
                         for o2 in range(imp_eal[name].shape[0]):
                             if o1 != o2:
@@ -403,7 +403,7 @@ def embedding_driver(general_params, solver_params, gw_params, advanced_params):
                 for o1 in range(spin_block.shape[0]):
                     for o2 in range(spin_block.shape[1]):
                         # check if off-diag element is larger than threshold
-                        if o1 != o2 and abs(spin_block[o1, o2]) < solver_params[ish]['off_diag_threshold']:
+                        if o1 != o2 and abs(spin_block[o1, o2]) < solvers[ish].solver_params['off_diag_threshold']:
                             continue
                         else:
                             # TODO: adapt for SOC calculations, which should keep the imag part
@@ -444,7 +444,7 @@ def embedding_driver(general_params, solver_params, gw_params, advanced_params):
                     tail, err = gf.fit_hermitian_tail()
                     solvers[ish].Sigma_Hartree[block] = tail[0]
 
-            if solver_params[ish]['type'] in ('cthyb', 'ctseg') and solver_params[ish]['crm_dyson_solver']:
+            if solvers[ish].solver_params['type'] in ('cthyb', 'ctseg') and solvers[ish].solver_params['crm_dyson_solver']:
                 Sigma_dlr[ish] = make_gf_dlr(solvers[ish].Sigma_dlr)
             else:
                 Sigma_dlr_iw[ish] = sumk.block_structure.create_gf(ish=ish,

python/solid_dmft/io_tools/default.toml

@@ -131,14 +131,14 @@ n_l = "<none>"
 n_tau_k = 10001
 n_warmup_cycles = "<no default>"
 off_diag_threshold = 0.0
-perform_tail_fit = true
+perform_tail_fit = false
 random_seed = "<none>"
 
 [[solver]]
 type = "hubbardI"
 idx_impurities = "<none>"
 legendre_fit = false
-measure_density_matrix = false
+measure_density_matrix = true
 measure_G_l = false
 measure_G_tau = true
 n_l = "<none>"

python/solid_dmft/io_tools/verify_input_params.py

@@ -106,6 +106,20 @@ def _verify_input_params_solver(params: FullConfig) -> None:
             raise ValueError(
                 'Solver "cthyb" when using "crm_dyson_solver" must also measure the density matrix: "measure_density_matrix" = True'
             )
+        if entry['type'] == 'ctseg':
+            tail_op = [entry['crm_dyson_solver'],
+                       entry['legendre_fit'],
+                       entry['improved_estimator'],
+                       entry['perform_tail_fit']]
+            if sum(tail_op) > 1:
+                raise ValueError('Only one of the options "crm_dyson_solver", "legendre_fit", "improved_estimator", and "perform_tail_fit" can be set to True.')
+        if entry['type'] == 'cthyb':
+            tail_op = [entry['crm_dyson_solver'],
+                       entry['legendre_fit'],
+                       entry['measure_G_l'],
+                       entry['perform_tail_fit']]
+            if sum(tail_op) > 1:
+                raise ValueError('Only one of the options "crm_dyson_solver", "legendre_fit", "improved_estimator", and "perform_tail_fit" can be set to True.')
 
 
 def _verify_input_params_gw(params: FullConfig) -> None: