[fix] small fixes for crm_dlr_eps

TRIQS · Jun 11, 2024 · dbac63e · dbac63e
1 parent 71f6afa
commit dbac63e
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Showing 5 changed files with 15 additions and 10 deletions.
diff --git a/python/solid_dmft/dmft_tools/solver.py b/python/solid_dmft/dmft_tools/solver.py
@@ -1126,7 +1126,7 @@ def set_Gs_from_G_l():
                     if self.solver_params['crm_dlr_eps'] is not None:
                         dlr_eps = self.solver_params['crm_dlr_eps']
                     else:
-                        dlr_eps = self.general_params['crm_dlr_eps']
+                        dlr_eps = self.general_params['dlr_eps']
                     mpi.report(f"crm_dyson_solver with (wmax, eps) = ({dlr_wmax}, {dlr_eps}). ")
                     G_dlr = fit_gf_dlr(self.triqs_solver.G_tau, w_max=dlr_wmax, eps=dlr_eps)
                     self.G_time_dlr = make_gf_dlr_imtime(G_dlr)
@@ -1461,7 +1461,7 @@ def set_Gs_from_G_l():
                 if self.solver_params['crm_dlr_eps'] is not None:
                     dlr_eps = self.solver_params['crm_dlr_eps']
                 else:
-                    dlr_eps = self.general_params['crm_dlr_eps']
+                    dlr_eps = self.general_params['dlr_eps']
                 mpi.report(f"crm_dyson_solver with (wmax, eps) = ({dlr_wmax}, {dlr_eps}). ")
                 G_dlr = fit_gf_dlr(self.triqs_solver.results.G_tau, w_max=dlr_wmax, eps=dlr_eps)
                 self.G_time_dlr = make_gf_dlr_imtime(G_dlr)

diff --git a/python/solid_dmft/gw_embedding/gw_flow.py b/python/solid_dmft/gw_embedding/gw_flow.py
@@ -494,8 +494,9 @@ def embedding_driver(general_params, solver_params, gw_params, advanced_params):
 
                 if not general_params['magnetic']:
                     break
-    mpi.report("\nChecking impurity self-energy on the IR mesh...")
-    ir_kernel.check_leakage(Sigma_ir, stats='f', name="impurity self-energy", w_input=True)
+    if mpi.is_master_node():
+        print("\nChecking impurity self-energy on the IR mesh...")
+        ir_kernel.check_leakage(Sigma_ir, stats='f', name="impurity self-energy", w_input=True)
 
     # Writes results to h5 archive
     if mpi.is_master_node():

diff --git a/test/python/svo_cthyb_basic_crm/dmft_config.toml b/test/python/svo_cthyb_basic_crm/dmft_config.toml
@@ -8,8 +8,6 @@ mu_initial_guess = -0.027041
 prec_mu = 0.001
 n_iw = 501
 n_tau = 10001
-dlr_wmax = 4
-dlr_eps = 1e-8
 
 h_int_type = "kanamori"
 U = 8.0
@@ -39,3 +37,5 @@ n_cycles_tot = 1e+4
 imag_threshold = 1e-5
 measure_density_matrix = true
 crm_dyson_solver = true
+crm_dlr_wmax = 4
+crm_dlr_eps = 1e-8
diff --git a/test/python/svo_ctseg_dyn/dmft_config.toml b/test/python/svo_ctseg_dyn/dmft_config.toml
@@ -6,8 +6,8 @@ mu_initial_guess = 13.223155
 prec_mu = 0.001
 n_iw = 200
 n_tau = 20000
-dlr_wmax = 2
-dlr_eps = 1e-6
+dlr_wmax = 20
+dlr_eps = 1e-10
 
 h_int_type = "dyn_density_density"
 # h_int_type = "crpa_density_density"
@@ -31,6 +31,8 @@ n_warmup_cycles = 1e+4
 n_cycles_tot = 1e+6
 off_diag_threshold = 1e-4
 crm_dyson_solver = true
+crm_dlr_wmax = 2
+crm_dlr_eps = 1e-6
 fit_min_n = 10
 fit_max_n = 60
 fit_max_moment = 4

diff --git a/test/python/svo_gw_emb_dyn/dmft_config.toml b/test/python/svo_gw_emb_dyn/dmft_config.toml
@@ -6,8 +6,8 @@ enforce_off_diag = false
 
 n_iw = 1000
 n_tau = 10001
-dlr_wmax = 0.2
-dlr_eps = 1e-6
+dlr_wmax = 10
+dlr_eps = 1e-10
 
 gw_embedding = true
 h_int_type = "dyn_density_density"
@@ -28,6 +28,8 @@ n_cycles_tot = 1e+5
 off_diag_threshold = 1e-5
 diag_delta = false
 crm_dyson_solver = true
+crm_dlr_wmax = 0.2
+crm_dlr_eps = 1e-6
 fit_min_n = 10
 fit_max_n = 100
 fit_max_moment = 4