def run_pw2wannier90(self):
inputs = AttributeDict(
self.exposed_inputs(Pw2wannier90Calculation,
namespace='pw2wannier90'))
try:
remote_folder = self.ctx.workchain_nscf.outputs.remote_folder
except AttributeError:
return self.exit_codes.ERROR_SUB_PROCESS_FAILED_PW2WANNIER90(
'the nscf WorkChain did not output a remote_folder node')
inputs['parent_folder'] = remote_folder
inputs['nnkp_file'] = self.ctx.calc_wannier90_pp.outputs.nnkp_file
inputs.parameters = inputs.parameters.get_dict()
inputs.parameters['inputpp'].update({
'write_mmn': True,
'write_amn': True,
})
if self.ctx.auto_projections:
inputs.parameters['inputpp']['scdm_proj'] = True
# TODO: if exclude_band: gaussian
# TODO: auto check if is insulator?
if self.inputs.only_valence:
inputs.parameters['inputpp']['scdm_entanglement'] = 'isolated'
else:
inputs.parameters['inputpp']['scdm_entanglement'] = 'erfc'
try:
inputs.parameters = update_pw2wan_params_mu_sigma(
parameters=orm.Dict(dict=inputs.parameters),
wannier_parameters=self.ctx.calc_wannier90_pp.inputs.
parameters,
bands=self.ctx.calc_projwfc.outputs.bands,
projections=self.ctx.calc_projwfc.outputs.projections,
thresholds=self.inputs.get('scdm_thresholds'))
except ValueError:
self.report(
'WARNING: update_pw2wan_params_mu_sigma failed!')
return self.exit_codes.ERROR_SUB_PROCESS_FAILED_PW2WANNIER90
inputs = prepare_process_inputs(Pw2wannier90Calculation, inputs)
running = self.submit(Pw2wannier90Calculation, **inputs)
self.report(
'pw2wannier90 step - launching Pw2Wannier90Calculation<{}>'.format(
running.pk))
return ToContext(calc_pw2wannier90=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 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 run_wannier90_pp(self):
"""The input of wannier90 calculation is build here.
:return: [description]
:rtype: [type]
"""
inputs = AttributeDict(
self.exposed_inputs(Wannier90Calculation, namespace='wannier90'))
inputs.structure = self.ctx.current_structure
parameters = inputs.parameters.get_dict()
# get nscf kmesh
inputs.kpoints = self.ctx.workchain_nscf.inputs.kpoints
# the input kpoints of nscf is an explicitly generated list of kpoints,
# we mush retrieve the original kmesh, and explicitly set w90 mp_grid keyword
parameters['mp_grid'] = self.ctx.nscf_kmesh.get_kpoints_mesh()[0]
# check num_bands, exclude_bands, nscf nbnd
nbnd = self.ctx.workchain_nscf.outputs.output_parameters.get_dict(
)['number_of_bands']
num_ex_bands = len(get_exclude_bands(inputs.parameters.get_dict()))
parameters['num_bands'] = nbnd - num_ex_bands
# set num_wann for auto_projections
if self.ctx.auto_projections:
if self.inputs.only_valence:
parameters['num_wann'] = parameters['num_bands']
inputs.parameters = orm.Dict(dict=parameters)
else:
inputs.parameters = orm.Dict(dict=parameters)
inputs.parameters = update_w90_params_numwann(
inputs.parameters,
self.ctx.calc_projwfc.outputs.projections)
self.report(
'number of Wannier functions extracted from projections: '
+ str(inputs.parameters['num_wann']))
# get scf Fermi energy
try:
energies_relative_to_fermi = self.inputs.get(
'wannier_energies_relative_to_fermi')
inputs.parameters = update_w90_params_fermi(
inputs.parameters,
self.ctx.workchain_scf.outputs.output_parameters,
energies_relative_to_fermi)
except TypeError:
self.report("Error in retriving the SCF Fermi energy "
"from pk: {}".format(self.ctx.workchain_scf))
return self.exit_codes.ERROR_SUB_PROCESS_FAILED_WANNIER90PP
#Check if settings is given in input
try:
settings = inputs['settings'].get_dict()
except KeyError:
settings = {}
settings['postproc_setup'] = True
inputs['settings'] = settings
inputs = prepare_process_inputs(Wannier90Calculation, inputs)
running = self.submit(Wannier90Calculation, **inputs)
self.report(
'wannier90 postproc step - launching Wannier90Calculation<{}> in postproc mode'
.format(running.pk))
return ToContext(calc_wannier90_pp=running)
