Symmetrize Calculation¶
This example runs the tbmodels symmetrize
command, which applies a group average to symmetrize a tight-binding model, given a symmetry-representation symmetries file.
#!/usr/bin/env runaiida
# -*- coding: utf-8 -*-
# © 2017-2019, ETH Zurich, Institut für Theoretische Physik
# Author: Dominik Gresch <greschd@gmx.ch>
"""
Runs a 'tbmodels symmetrize' calculation.
"""
import os
from aiida.orm import Code
from aiida.orm.querybuilder import QueryBuilder
from aiida.orm import SinglefileData
from aiida.engine.launch import run_get_pk
from aiida_tbmodels.calculations.symmetrize import SymmetrizeCalculation
def get_singlefile_instance(description, path):
"""
Retrieve an instance of SinglefileData with the given description, loading it from ``path`` if it does not exist.
"""
query_builder = QueryBuilder()
query_builder.append(
SinglefileData, filters={'description': {
'==': description
}}
)
res = query_builder.all()
if len(res) == 0:
# create archive
res = SinglefileData(file=os.path.abspath(path))
res.description = description
res.store()
elif len(res) > 1:
raise ValueError(
'Query returned more than one matching SinglefileData instance.'
)
else:
res = res[0][0]
return res
def run_symmetrize():
"""
Creates and runs the symmetrize calculation.
"""
builder = SymmetrizeCalculation.get_builder()
builder.code = Code.get_from_string('tbmodels')
# single-core on local machine
builder.metadata.options = dict(
resources=dict(num_machines=1, tot_num_mpiprocs=1), withmpi=False
)
builder.tb_model = get_singlefile_instance(
description=u'InAs unsymmetrized TB model',
path='./reference_input/model_nosym.hdf5'
)
builder.symmetries = get_singlefile_instance(
description=u'InAs symmetries',
path='./reference_input/symmetries.hdf5'
)
result, pid = run_get_pk(builder)
print('\nRan calculation with PID', pid)
print('Result:', result)
if __name__ == '__main__':
run_symmetrize()