Fix detection of non-converged LDA+U/LDA+HIA

the previous condition would abort always if the criteria were reached
JuDFTteam · Apr 13, 2022 · f130efe · f130efe
1 parent 27b58b7
commit f130efe
Showing 1 changed file with 5 additions and 4 deletions.
diff --git a/aiida_fleur/workflows/scf.py b/aiida_fleur/workflows/scf.py
@@ -759,13 +759,14 @@ def condition(self):
            self.ctx.last_hubbard1_elem_distance >= self.ctx.wf_dict.get('hubbard1_elem_converged'):
             ldahia_notconverged = True
 
+        ignore_convergence_criteria = ldau_notconverged or ldahia_notconverged
         if mode == 'density':
             if self.ctx.wf_dict.get('density_converged') >= self.ctx.last_charge_density:
-                if not ldau_notconverged or not ldahia_notconverged:
+                if not ignore_convergence_criteria:
                     return False
         elif mode in ('energy', 'gw'):
             if self.ctx.wf_dict.get('energy_converged') >= self.ctx.energydiff:
-                if not ldau_notconverged or not ldahia_notconverged:
+                if not ignore_convergence_criteria:
                     return False
         elif mode == 'force':
             if self.ctx.last_charge_density is None:
@@ -774,7 +775,7 @@ def condition(self):
                 except NotExistent:
                     pass
                 else:
-                    if not ldau_notconverged or not ldahia_notconverged:
+                    if not ignore_convergence_criteria:
                         return False
 
             elif self.ctx.wf_dict.get('density_converged') >= self.ctx.last_charge_density:
@@ -783,7 +784,7 @@ def condition(self):
                 except NotExistent:
                     pass
                 else:
-                    if not ldau_notconverged or not ldahia_notconverged:
+                    if not ignore_convergence_criteria:
                         return False
 
         if self.ctx.loop_count >= self.ctx.max_number_runs: