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adding nbands_factor logic into PdosWorkChain #1044

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merged 8 commits into from
Nov 20, 2024
Merged

adding nbands_factor logic into PdosWorkChain #1044

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b5532cd
adding nbands_factor logic into PdosWorkChain
AndresOrtegaGuerrero Oct 2, 2024
88214e6
including logic if scf is present
AndresOrtegaGuerrero Nov 19, 2024
d4057cc
fix pylint error
AndresOrtegaGuerrero Nov 20, 2024
2a94358
using base attribute to get number_of_bands
AndresOrtegaGuerrero Nov 20, 2024
d976db4
fix attributes
AndresOrtegaGuerrero Nov 20, 2024
115f6a8
remove statement of using scf bands
AndresOrtegaGuerrero Nov 20, 2024
1a3447c
adapting logic
AndresOrtegaGuerrero Nov 20, 2024
9de2ec4
including a nbands_factor validator
AndresOrtegaGuerrero Nov 20, 2024
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20 changes: 20 additions & 0 deletions src/aiida_quantumespresso/workflows/pdos.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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."""
Expand Down Expand Up @@ -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',
Expand Down Expand Up @@ -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')
Expand Down Expand Up @@ -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:
Expand Down
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