Merge branch 'main' into fix/945-if-requested-do-not-produce-output-data

src/aiida_quantumespresso/workflows/pdos.py

@@ -118,6 +118,9 @@ def validate_inputs(value, _):
             if value['dos']['parameters']['DOS'].get(par, None) is None:
                 return f'The `{par}`` parameter must be set in case `align_to_fermi` is set to `True`.'
 
+    if 'nbands_factor' in value and 'nbnd' in value['nscf']['pw']['parameters'].base.attributes.get('SYSTEM', {}):
+        return PdosWorkChain.exit_codes.ERROR_INVALID_INPUT_NUMBER_OF_BANDS.message
+
 
 def validate_scf(value, _):
     """Validate the scf parameters."""
@@ -227,6 +230,9 @@ def define(cls, spec):
                 'provided by in the `dos` and `projwfc` inputs, since otherwise the '
             )
         )
+        spec.input('nbands_factor', valid_type=orm.Float, required=False,
+            help='The number of bands for the NSCF calculation is that used for the SCF multiplied by this factor.')
+
         spec.expose_inputs(
             PwBaseWorkChain,
             namespace='scf',
@@ -301,6 +307,8 @@ def define(cls, spec):
             message='the PROJWFC sub process failed')
         spec.exit_code(404, 'ERROR_SUB_PROCESS_FAILED_BOTH',
             message='both the DOS and PROJWFC sub process failed')
+        spec.exit_code(405, 'ERROR_INVALID_INPUT_NUMBER_OF_BANDS',
+            message='Cannot specify both `nbands_factor` and `nscf.pw.parameters.SYSTEM.nbnd`.')
 
         spec.expose_outputs(PwBaseWorkChain, namespace='nscf')
         spec.expose_outputs(DosCalculation, namespace='dos')
@@ -426,11 +434,23 @@ 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:
+            inputs.pw.parameters = inputs.pw.parameters.get_dict()
+            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
+
         inputs.pw.structure = self.inputs.structure
 
         inputs.metadata.call_link_label = 'nscf'
+
         inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
 
         if self.ctx.dry_run: