def setup(self):
"""
Define the current structure in the context to be the input structure.
"""
self.ctx.current_structure = self.inputs.structure
inputs = AttributeDict(
self.exposed_inputs(Wannier90Calculation, namespace='wannier90'))
parameters = inputs.parameters.get_dict()
self.ctx.bands_plot = parameters.get('bands_plot', False)
self.ctx.auto_projections = parameters.get('auto_projections', False)
# check bands_plot kpoint_path
if self.ctx.bands_plot:
kpoint_path = inputs.get('kpoint_path', None)
if kpoint_path is None:
self.report(
'bands_plot is required but no kpoint_path provided')
return self.exit_codes.ERROR_SUB_PROCESSS_FAILED_SETUP
def run_nscf(self):
"""
Run the PwBaseWorkChain in nscf mode
"""
inputs = AttributeDict(
self.exposed_inputs(PwBaseWorkChain, namespace='nscf'))
inputs.pw.structure = self.ctx.current_structure
inputs.pw.parent_folder = self.ctx.current_folder
inputs.pw.parameters = inputs.pw.parameters.get_dict()
inputs.pw.parameters.setdefault('CONTROL', {})
inputs.pw.parameters.setdefault('SYSTEM', {})
inputs.pw.parameters.setdefault('ELECTRONS', {})
inputs.pw.parameters['CONTROL']['restart_mode'] = 'from_scratch'
inputs.pw.parameters['CONTROL']['calculation'] = 'nscf'
inputs.pw.parameters['SYSTEM']['nosym'] = True
inputs.pw.parameters['SYSTEM']['noinv'] = True
inputs.pw.parameters['ELECTRONS']['diagonalization'] = 'cg'
inputs.pw.parameters['ELECTRONS']['diago_full_acc'] = True
if self.inputs.only_valence:
inputs.pw.parameters['SYSTEM']['occupations'] = 'fixed'
inputs.pw.parameters['SYSTEM'].pop(
'smearing', None) # pop None to avoid KeyError
inputs.pw.parameters['SYSTEM'].pop(
'degauss', None) # pop None to avoid KeyError
# inputs.pw.pseudos is an AttributeDict, but calcfunction only accepts
# orm.Data, so we unpack it to pass in orm.UpfData
inputs.pw.parameters = update_nscf_num_bands(
orm.Dict(dict=inputs.pw.parameters),
self.ctx.workchain_scf.outputs.output_parameters,
self.ctx.current_structure, self.inputs.only_valence,
**inputs.pw.pseudos)
self.report('nscf number of bands set as ' +
str(inputs.pw.parameters['SYSTEM']['nbnd']))
# check kmesh
try:
inputs.kpoints
except AttributeError:
# then kpoints_distance must exists, since this is ensured by inputs check of this workchain
from aiida_quantumespresso.workflows.functions.create_kpoints_from_distance import create_kpoints_from_distance
force_parity = inputs.get('kpoints_force_parity', orm.Bool(False))
kmesh = create_kpoints_from_distance(self.ctx.current_structure,
inputs.kpoints_distance,
force_parity)
#kpoints_data = orm.KpointsData()
# kpoints_data.set_cell_from_structure(self.ctx.current_structure)
# kmesh = kpoints_data.set_kpoints_mesh_from_density(inputs.kpoints_distance.value)
else:
try:
inputs.kpoints.get_kpoints_mesh()
except AttributeError:
self.report("nscf only support `mesh' type KpointsData")
return self.exit_codes.ERROR_SUB_PROCESS_FAILED_NSCF
else:
kmesh = inputs.kpoints
# convert kmesh to explicit list, since auto generated kpoints
# maybe different between QE & Wannier90. Here we explicitly
# generate a list of kpoint to avoid discrepencies between
# QE's & Wannier90's automatically generated kpoints.
self.ctx.nscf_kmesh = kmesh # store it since it will be used by w90
inputs.kpoints = convert_kpoints_mesh_to_list(kmesh)
inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
running = self.submit(PwBaseWorkChain, **inputs)
self.report(
'nscf step - launching PwBaseWorkChain<{}> in {} mode'.format(
running.pk, 'nscf'))
return ToContext(workchain_nscf=running)