including logic if scf is present

aiidateam · Nov 19, 2024 · 88214e6 · 88214e6
1 parent b5532cd
commit 88214e6
Showing 1 changed file with 11 additions and 9 deletions.
diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py
@@ -431,20 +431,22 @@ def run_nscf(self):
         inputs = AttributeDict(self.exposed_inputs(PwBaseWorkChain, 'nscf'))
         if 'scf' in self.inputs:
             inputs.pw.parent_folder = self.ctx.scf_parent_folder
+
+            if 'nbands_factor' in self.inputs:
+                factor = self.inputs.nbands_factor.value
+                parameters = self.ctx.workchain_scf.outputs.output_parameters.get_dict()
+                nbands = int(parameters['number_of_bands'])
+                nelectron = int(parameters['number_of_electrons'])
+                nbnd = max(int(0.5 * nelectron * factor), int(0.5 * nelectron) + 4, nbands)
+                inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd
+
+            else:
+                inputs.pw.parameters['SYSTEM']['nbnd'] = self.ctx.workchain_scf.outputs.output_parameters['number_of_bands']
         inputs.pw.structure = self.inputs.structure
 
         inputs.metadata.call_link_label = 'nscf'
 
-        if 'nbands_factor' in self.inputs:
-            factor = self.inputs.nbands_factor.value
-            parameters = self.ctx.workchain_scf.outputs.output_parameters.get_dict()
-            nbands = int(parameters['number_of_bands'])
-            nelectron = int(parameters['number_of_electrons'])
-            nbnd = max(int(0.5 * nelectron * factor), int(0.5 * nelectron) + 4, nbands)
-            inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd
 
-        else:
-            inputs.pw.parameters['SYSTEM']['nbnd'] = self.ctx.workchain_scf.outputs.output_parameters['number_of_bands']
 
         inputs = prepare_process_inputs(PwBaseWorkChain, inputs)