def calculate_trim_wf(self):
"""Launch a pw_bands calculation on the TRIM points for the structure."""
self.report(
'Using parities at TRIM points to calculatte Z2 invariant.')
kpoints = generate_trim(self.ctx.current_structure,
self.inputs.dimensionality)
inputs = AttributeDict(
self.exposed_inputs(PwBaseWorkChain, namespace='band'))
inputs.clean_workdir = self.inputs.clean_workdir
inputs.pw.code = self.inputs.pw_code
inputs.pw.structure = self.ctx.current_structure
inputs.pw.parameters = inputs.pw.parameters.get_dict()
inputs.pw.parameters.setdefault('CONTROL', {})
inputs.pw.parameters['CONTROL']['calculation'] = 'bands'
inputs.pw.parent_folder = self.ctx.scf_folder
inputs.kpoints = kpoints
inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
running = self.submit(PwBaseWorkChain, **inputs)
self.report('launching PwBaseWorkChain<{}> in {} mode'.format(
running.pk, 'bands'))
return ToContext(workchain_trim=running)
def setup_scf(self):
"""Set the inputs for the `scf` calculation."""
if 'parent_folder' in self.inputs:
self.report('IGNORING `parent_folder` input.')
inputs = AttributeDict(
self.exposed_inputs(PwBaseWorkChain, namespace='scf'))
inputs.pw.code = self.inputs.code
inputs.pw.pseudos = self.inputs.pseudos
inputs.pw.structure = self.inputs.structure
inputs.clean_workdir = self.inputs.clean_workdir
self.ctx.inputs = inputs
def run_relax(self):
"""Run the PwRelaxWorkChain to run a relax PwCalculation."""
inputs = AttributeDict(
self.exposed_inputs(PwRelaxWorkChain, namespace='relax'))
inputs.structure = self.ctx.current_structure
inputs.base.pw.pseudos = self.inputs.pseudos
inputs.base.pw.code = self.inputs.code
inputs.clean_workdir = self.inputs.clean_workdir
running = self.submit(PwRelaxWorkChain, **inputs)
self.report('launching PwRelaxWorkChain<{}>'.format(running.pk))
return ToContext(workchain_relax=running)
def run_scf(self):
"""Run the PwBaseWorkChain in scf mode on the input structure."""
inputs = AttributeDict(
self.exposed_inputs(PwBaseWorkChain, namespace='scf'))
inputs.clean_workdir = self.inputs.clean_workdir
inputs.pw.code = self.inputs.pw_code
inputs.pw.structure = self.ctx.current_structure
inputs.pw.parameters = inputs.pw.parameters.get_dict()
inputs.pw.parameters.setdefault('CONTROL', {})
inputs.pw.parameters['CONTROL']['calculation'] = 'scf'
inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
running = self.submit(PwBaseWorkChain, **inputs)
self.report('launching PwBaseWorkChain<{}> in {} mode'.format(
running.pk, 'scf'))
return ToContext(workchain_scf=running)
def setup_bands(self):
"""Set the inputs for the `bands` calculation."""
inputs = AttributeDict(
self.exposed_inputs(PwBaseWorkChain, namespace='bands'))
inputs.pw.code = self.inputs.code
inputs.kpoints = self.ctx.kpt_data
inputs.pw.pseudos = self.inputs.pseudos
inputs.pw.structure = self.inputs.structure
inputs.pw.parent_folder = self.ctx.remote
inputs.clean_workdir = self.inputs.clean_workdir
inputs.pw.parameters = inputs.pw.parameters.get_dict()
inputs.pw.parameters.setdefault('CONTROL', {})
inputs.pw.parameters['CONTROL']['calculation'] = 'bands'
inputs.pw.parameters['SYSTEM']['nosym'] = True
inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
self.ctx.inputs = inputs
def setup_bands_loop(self):
"""Perform initial setup for bands calculation loop."""
self.ctx.iteration = 0
# self.ctx.max_iteration = self.inputs.max_iter
if 'bands' in self.inputs:
inputs = AttributeDict(
self.exposed_inputs(PwBaseWorkChain, namespace='bands'))
else:
inputs = AttributeDict(
self.exposed_inputs(PwBaseWorkChain, namespace='scf'))
inputs.pw.parameters = inputs.pw.parameters.get_dict()
inputs.pw.parameters.setdefault('CONTROL', {})
inputs.pw.parameters['CONTROL']['calculation'] = 'bands'
inputs.pw.parent_folder = self.ctx.scf_folder
inputs.clean_workdir = self.inputs.clean_workdir
inputs.pw.structure = self.ctx.current_structure
inputs.pw.pseudos = self.inputs.pseudos
inputs.pw.code = self.inputs.code
self.ctx.inputs = inputs
self.ctx.current_kpoints_distance = self.inputs.starting_kpoints_distance.value
self.ctx.min_kpoints_distance = self.inputs.min_kpoints_distance.value
self.ctx.scale_kpoints_distance = self.inputs.scale_kpoints_distance.value
self.ctx.gap_threshold = self.inputs.gap_threshold.value
if 'starting_kpoints' in self.inputs:
self.ctx.dim = get_kpoint_grid_dimensionality(
self.inputs.starting_kpoints)
else:
self.ctx.dim = orm.Int(3)
self.ctx.found_crossings = []
self.ctx.do_loop = True
self.ctx.flag = False
self.report('Starting loop to find bands crossings.')