diff --git a/aiida_kkr/workflows/kkr_imp.py b/aiida_kkr/workflows/kkr_imp.py index f5583a56..23240731 100644 --- 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 index e7e2146c..8af71706 100644 --- 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 index a8ce55a9..50e756d3 100644 --- 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'