Add forgotten setting of rimpshift to input port

JuDFTteam · Nov 28, 2023 · 7ce6bec · 7ce6bec
1 parent 72e6460
commit 7ce6bec
Show file tree

Hide file tree

Showing 3 changed files with 9 additions and 2 deletions.
diff --git a/aiida_kkr/workflows/kkr_imp.py b/aiida_kkr/workflows/kkr_imp.py
@@ -20,7 +20,7 @@
 __copyright__ = (u'Copyright (c), 2017, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.9.2'
+__version__ = '0.9.3'
 __contributors__ = (u'Fabian Bertoldo', u'Philipp Rüßmann')
 #TODO: generalize workflow to multiple impurities
 #TODO: add additional checks for the input
@@ -102,7 +102,8 @@ def define(cls, spec):
                 'options',
                 # 'wf_parameters',
                 'params_overwrite',
-                'initial_noco_angles'
+                'initial_noco_angles',
+                'rimpshift'
             )
         )
 
@@ -789,6 +790,8 @@ def run_kkrimp_scf(self):
                 builder.options = self.inputs.scf.options
             if 'initial_noco_angles' in self.inputs.scf:
                 builder.initial_noco_angles = self.inputs.scf.initial_noco_angles
+            if 'rimpshift' in self.inputs.scf:
+                builder.rimpshift = self.inputs.scf.rimpshift
         builder.wf_parameters = kkrimp_params
         future = self.submit(builder)
 

diff --git a/aiida_kkr/workflows/kkr_imp_dos.py b/aiida_kkr/workflows/kkr_imp_dos.py
@@ -525,6 +525,8 @@ def run_imp_dos(self):
             builder.params_overwrite = self.inputs.BdG.params_overwrite
         if 'initial_noco_angles' in self.inputs:
             builder.initial_noco_angles = self.inputs.initial_noco_angles
+        if 'rimpshift' in self.inputs:
+            builder.rimpshift = self.inputs.rimpshift
 
         future = self.submit(builder)
 

diff --git a/aiida_kkr/workflows/kkr_imp_sub.py b/aiida_kkr/workflows/kkr_imp_sub.py
@@ -856,6 +856,8 @@ def run_kkrimp(self):
         # set nonco angles if given
         if 'initial_noco_angles' in self.inputs:
             inputs['initial_noco_angles'] = self.inputs.initial_noco_angles
+        if 'rimpshift' in self.inputs:
+            inputs['rimpshift'] = self.inputs.rimpshift
 
         # run the KKR calculation
         message = 'INFO: doing calculation'