def run_pdos(self):
"""Run the `PdosWorkChain`."""
inputs = AttributeDict(
self.exposed_inputs(PdosWorkChain, namespace="pdos"))
inputs.metadata.call_link_label = "pdos"
inputs.structure = self.ctx.current_structure
inputs.nscf.pw.parameters = inputs.nscf.pw.parameters.get_dict()
if self.ctx.current_number_of_bands:
inputs.nscf.pw.parameters.setdefault("SYSTEM", {}).setdefault(
"nbnd", self.ctx.current_number_of_bands)
if self.ctx.scf_parent_folder:
inputs.pop("scf")
inputs.nscf.pw.parent_folder = self.ctx.scf_parent_folder
else:
if "kpoints_distance_override" in self.inputs:
inputs.scf.kpoints_distance = self.inputs.kpoints_distance_override
if "degauss_override" in self.inputs:
inputs.scf.pw.parameters = inputs.scf.pw.parameters.get_dict()
inputs.scf.pw.parameters.setdefault(
"SYSTEM",
{})["degauss"] = self.inputs.degauss_override.value
inputs = prepare_process_inputs(PdosWorkChain, inputs)
running = self.submit(PdosWorkChain, **inputs)
self.report(f"launching PdosWorkChain<{running.pk}>")
return ToContext(workchain_pdos=running)
def run_nscf_crop(self):
"""Run the PwBaseWorkChain in nscf mode along the path of high-symmetry determined by seekpath."""
inputs = AttributeDict(self.exposed_inputs(PwBaseWorkChain, namespace='nscf_crop'))
inputs.metadata.call_link_label = 'nscf_crop'
# inputs.pw.metadata.options.max_wallclock_seconds *= 4
# inputs.kpoints_distance = self.inputs.kpoints_distance
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', {})
# The following flags always have to be set in the parameters, regardless of what caller specified in the inputs
inputs.pw.parameters['CONTROL']['calculation'] = 'nscf'
inputs.pop('kpoints_distance', None)
inputs.kpoints = self.ctx.kpoint_crop
# Only set the following parameters if not directly explicitly defined in the inputs
# inputs.pw.parameters['ELECTRONS'].setdefault('diagonalization', 'cg')
# inputs.pw.parameters['ELECTRONS'].setdefault('diago_full_acc', True)
# If `nbands_factor` is defined in the inputs we set the `nbnd` parameter
if 'nbands_factor_crop' in self.inputs:
factor = self.inputs.nbands_factor_crop.value
parameters = self.ctx.workchain_scf.outputs.output_parameters.get_dict()
if int(parameters['number_of_spin_components']) > 1:
nspin_factor = 2
else:
nspin_factor = 1
nbands = int(parameters['number_of_bands'])
nelectron = int(parameters['number_of_electrons'])
nbnd = max(
int(0.5 * nelectron * nspin_factor * factor),
int(0.5 * nelectron * nspin_factor) + 4 * nspin_factor,
nbands)
inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd
# Otherwise set the current number of bands, unless explicitly set in the inputs
else:
inputs.pw.parameters['SYSTEM'].setdefault('nbnd', self.ctx.current_number_of_bands)
inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
running = self.submit(PwBaseWorkChain, **inputs)
self.report('launching PwBaseWorkChain<{}> in {} mode for CROP grid'.format(running.pk, 'nscf'))
return ToContext(workchain_nscf_crop=running)
