Exposing settings_LDAU input in kkr_imp_wc + imp_BdG workflow improve…

…ments
JuDFTteam · Jun 28, 2024 · 1ee56bb · 1ee56bb
1 parent 4192c3f
commit 1ee56bb
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Showing 2 changed files with 29 additions and 12 deletions.
diff --git a/aiida_kkr/workflows/imp_BdG.py b/aiida_kkr/workflows/imp_BdG.py
@@ -9,7 +9,7 @@
 __copyright__ = (u'Copyright (c), 2022, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.1.1'
+__version__ = '0.1.2'
 __contributors__ = (u'David Antognini Silva, Philipp Rüßmann')
 
 # TODO: add _wf_default parameters and activate get_wf_defaults method
@@ -33,8 +33,8 @@ class kkrimp_BdG_wc(WorkChain):
         :param kkr: (Code), KKR host code for the writing out kkrflex files
         :param kkrimp: (Code), KKR impurity code for the normal state impurity scf and BdG impurity DOS calculation
         :param BdG_settings: (Dict), set BdG parameters
-
-        :param imp_scf.startpot: (SinglefileData), converged impurity potential, skips the impurity scf calculation if provided
+        :param imp_scf.startpot: (SinglefileData), pre-converged impurity potential used to start the impurity scf calculation
+        :param imp_scf.converged_potential: (SinglefileData), converged impurity potential, skips the impurity scf calculation if provided
         :param imp_scf.wf_parameters: (Dict), parameters for the kkr impurity scf
         :param imp_scf.gf_writeout.params_kkr_overwrite: (Dict), set some input parameters of the KKR calculation for the GF writeout step of impurity scf workchain
         :param imp_scf.gf_writeout.options: (Dict), computer settings
@@ -144,10 +144,19 @@ def define(cls, spec):
         spec.expose_inputs(
             kkr_imp_wc,
             namespace='imp_scf',
-            include=('startpot', 'wf_parameters', 'gf_writeout', 'scf.params_overwrite', 'scf.initial_noco_angles')
+            include=(
+                'startpot', 'wf_parameters', 'gf_writeout', 'scf.params_overwrite', 'scf.initial_noco_angles',
+                'scf.settings_LDAU'
+            )
         )
         spec.inputs['imp_scf']['gf_writeout']['kkr'].required = False
         spec.input('imp_scf.options', required=False, help='computer options for impurity scf step')
+        spec.input(
+            'imp_scf.converged_potential',
+            valid_type=SinglefileData,
+            required=False,
+            help='Converged impurity potential. Skips impurity scf step.'
+        )
 
         spec.input(
             'imp_scf.remote_data_host',
@@ -268,9 +277,9 @@ def validate_input(self):
 
     def do_imp_pot_calc(self):
         """
-        run impurity potential calculation only if impurity potential not provided already
+        run impurity potential calculation only if converged impurity potential not provided already
         """
-        if not 'startpot' in self.inputs.imp_scf:
+        if not 'converged_potential' in self.inputs.imp_scf:
             return True
 
     def imp_pot_calc(self):
@@ -284,9 +293,10 @@ def imp_pot_calc(self):
         builder.voronoi = self.inputs.voronoi
         builder.kkr = self.inputs.kkr
         builder.kkrimp = self.inputs.kkrimp
-        builder.remote_data_host = self.inputs.imp_scf.remote_data_host
         if 'remote_data_gf' in self.inputs.imp_scf:
             builder.remote_data_gf = self.inputs.imp_scf.remote_data_gf
+        else:
+            builder.remote_data_host = self.inputs.imp_scf.remote_data_host
         builder.wf_parameters = self.inputs.imp_scf.wf_parameters
         if 'options' in self.inputs.imp_scf:
             builder.options = self.inputs.imp_scf.options
@@ -307,6 +317,12 @@ def imp_pot_calc(self):
         if 'params_overwrite' in self.inputs.imp_scf.scf:
             builder.scf.params_overwrite = self.inputs.imp_scf.scf.params_overwrite  # pylint: disable=no-member
 
+        if 'startpot' in self.inputs.imp_scf:
+            builder.startpot = self.inputs.imp_scf.startpot
+
+        if 'settings_LDAU' in self.inputs.imp_scf.scf:
+            builder.scf.settings_LDAU = self.inputs.imp_scf.scf.settings_LDAU  # pylint: disable=no-member
+
         imp_calc = self.submit(builder)
 
         return ToContext(last_imp_calc=imp_calc)
@@ -417,8 +433,8 @@ def DOS_calc(self):
             if not self.inputs.calc_DOS:
                 builder.imp_pot_sfd = self.ctx.last_imp_calc_BdG.outputs.converged_potential
             else:
-                if 'startpot' in self.inputs.imp_scf:
-                    builder.imp_pot_sfd = self.inputs.imp_scf.startpot
+                if 'converged_potential' in self.inputs.imp_scf:
+                    builder.imp_pot_sfd = self.inputs.imp_scf.converged_potential
                 else:
                     builder.imp_pot_sfd = self.ctx.last_imp_calc.outputs.converged_potential
 
@@ -468,7 +484,7 @@ def results(self):
                 else:
                     self.out('gf_host_BdG', self.inputs.BdG_scf.remote_data_gf)
 
-        if 'startpot' not in self.inputs.imp_scf:
+        if 'converged_potential' not in self.inputs.imp_scf:
             self.out('impurity_potential', self.ctx.last_imp_calc.outputs.converged_potential)
         else:
-            self.out('impurity_potential', self.inputs.imp_scf.startpot)
+            self.out('impurity_potential', self.inputs.imp_scf.converged_potential)
diff --git a/aiida_kkr/workflows/kkr_imp.py b/aiida_kkr/workflows/kkr_imp.py
@@ -103,7 +103,8 @@ def define(cls, spec):
                 # 'wf_parameters',
                 'params_overwrite',
                 'initial_noco_angles',
-                'rimpshift'
+                'rimpshift',
+                'settings_LDAU',
             )
         )