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 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
