def run_pw2gw(self):
"""Run the PwBaseWorkChain in bands mode along the path of high-symmetry determined by seekpath."""
inputs = AttributeDict(self.exposed_inputs(Pw2gwCalc, namespace='pw2gw'))
inputs.metadata.call_link_label = 'pw2gw'
inputs.parent_folder = self.ctx.current_folder
inputs = prepare_process_inputs(Pw2gwCalc, inputs)
running = self.submit(Pw2gwCalc, **inputs)
self.report('launching Pw2gwCalculation<{}>'.format(running.pk))
return ToContext(workchain_pw2gw=running)
def run_dos_full(self):
"""Run the PwBaseWorkChain in bands mode along the path of high-symmetry determined by seekpath."""
inputs = AttributeDict(self.exposed_inputs(DosCalc, namespace='dos_full'))
inputs.metadata.call_link_label = 'dos_full'
inputs.parent_folder = self.ctx.current_folder
inputs = prepare_process_inputs(DosCalc, inputs)
running = self.submit(DosCalc, **inputs)
self.report('launching DosCalculation<{}> in {} mode for the FULL - CROP grid'.format(running.pk, 'dos'))
return ToContext(workchain_dos_full=running)
def _generate_projwfc_inputs(self):
"""Run Projwfc calculation, to generate partial Densities of State."""
projwfc_inputs = AttributeDict(self.exposed_inputs(ProjwfcCalculation, 'projwfc'))
projwfc_inputs.parent_folder = self.ctx.nscf_parent_folder
projwfc_parameters = self.inputs.projwfc.parameters.get_dict()
if projwfc_parameters.pop('align_to_fermi', False):
projwfc_parameters['PROJWFC']['Emin'] = projwfc_parameters['Emin'] + self.ctx.nscf_fermi
projwfc_parameters['PROJWFC']['Emax'] = projwfc_parameters['Emax'] + self.ctx.nscf_fermi
projwfc_inputs.parameters = orm.Dict(dict=projwfc_parameters)
projwfc_inputs['metadata']['call_link_label'] = 'projwfc'
return projwfc_inputs
def _generate_dos_inputs(self):
"""Run DOS calculation, to generate total Densities of State."""
dos_inputs = AttributeDict(self.exposed_inputs(DosCalculation, 'dos'))
dos_inputs.parent_folder = self.ctx.nscf_parent_folder
dos_parameters = self.inputs.dos.parameters.get_dict()
if dos_parameters.pop('align_to_fermi', False):
dos_parameters['DOS']['Emin'] = dos_parameters['Emin'] + self.ctx.nscf_fermi
dos_parameters['DOS']['Emax'] = dos_parameters['Emax'] + self.ctx.nscf_fermi
dos_inputs.parameters = orm.Dict(dict=dos_parameters)
dos_inputs['metadata']['call_link_label'] = 'dos'
return dos_inputs
def prepare_z2pack(self):
"""Prepare the inputs for the z2pack calculations."""
inputs = AttributeDict(
self.exposed_inputs(Z2packBaseWorkChain, namespace='z2pack_base'))
inputs.pw_code = self.inputs.pw_code
inputs.structure = self.ctx.current_structure
inputs.parent_folder = self.ctx.remote_scf
self.ctx.inputs = inputs
self.ctx.iteration = 0
self.ctx.max_iteration = len(self.ctx.crossings)
self.ctx.workchain_z2pack = []
def prepare_z2pack(self):
"""Prepare the inputs for the z2ack calculation."""
self.report('Using z2pack to calculatte Z2 invariant.')
inputs = AttributeDict(
self.exposed_inputs(Z2packBaseWorkChain, namespace='z2pack_base'))
inputs.pw_code = self.inputs.pw_code
inputs.structure = self.ctx.current_structure
inputs.parent_folder = self.ctx.scf_folder
settings = inputs.z2pack.z2pack_settings.get_dict()
settings.update({
'dimension_mode': '2D',
'invariant': 'Z2',
})
self.ctx.inputs = inputs
def run_projwfc(self):
"""
Projwfc step
:return:
"""
inputs = AttributeDict(
self.exposed_inputs(ProjwfcCalculation, namespace='projwfc'))
inputs.parent_folder = self.ctx.current_folder
inputs = prepare_process_inputs(ProjwfcCalculation, inputs)
running = self.submit(ProjwfcCalculation, **inputs)
self.report('projwfc step - launching ProjwfcCalculation<{}>'.format(
running.pk))
return ToContext(calc_projwfc=running)
def run_pp(self):
"""Run the PwBaseWorkChain in scf mode on the primitive cell of (optionally relaxed) input structure."""
inputs = AttributeDict(self.exposed_inputs(PpCalculation, namespace='pp'))
inputs.metadata.call_link_label = 'pp'
inputs.parent_folder = self.ctx.current_folder
nscf_params = self.ctx.workchain_nscf.outputs.output_parameters
inputs.parameters = inputs.parameters.get_dict()
inputs.parameters.setdefault('INPUTPP', {})
inputs.parameters.setdefault('PLOT', {})
inputs.parameters['INPUTPP']['plot_num'] = 7
nel = int(nscf_params['number_of_electrons'])
if 'wavefunction_min' in self.inputs:
kband_min = self.inputs.wavefunction_min.value
else:
if 'wavefunction_ef_min' in self.inputs:
i = self.inputs.wavefunction_ef_min.value - 1
kband_min = nel - i
else:
kband_min = 1
if 'wavefunction_max' in self.inputs:
kband_max = self.inputs.wavefunction_max.value
else:
if 'wavefunction_ef_max' in self.inputs:
i = self.inputs.wavefunction_ef_max.value
kband_max = nel + i
else:
kband_max = nscf_params['number_of_atomic_wfc']
inputs.parameters['INPUTPP']['kband(1)'] = kband_min
inputs.parameters['INPUTPP']['kband(2)'] = kband_max
inputs.parameters['INPUTPP']['kpoint(1)'] = 1
inputs.parameters['INPUTPP']['kpoint(2)'] = nscf_params['number_of_k_points']
inputs.parameters['PLOT']['iflag'] = 3
# inputs.parameters['PLOT']['output_format'] = 5
inputs = prepare_process_inputs(PpCalculation, inputs)
running = self.submit(PpCalculation, **inputs)
self.report(f'launching PpCalculation<{running.pk}>')
return ToContext(workchain_pp=running)
def setup_z2pack(self):
"""Prepare the inputs for the z2pack CalcJob."""
inputs = AttributeDict(self.exposed_inputs(Z2packCalculation,
'z2pack'))
inputs.pw_code = self.inputs.pw_code
inputs.parent_folder = self.ctx.parent_folder
inputs.z2pack_settings = inputs.z2pack_settings.get_dict()
if not self.ctx.restart:
if 'wannier90_parameters' not in inputs:
inputs.wannier90_parameters = self._autoset_wannier90_paremters(
)
else:
params = inputs.wannier90_parameters.get_dict()
if any(var not in params
for var in ['num_wann', 'num_bands', 'exclude_bands']):
inputs.wannier90_parameters = self._autoset_wannier90_paremters(
)
self.ctx.inputs = inputs
