# -*- coding: utf-8 -*-
"""`CalcJob` implementation for the projwfc.x code of Quantum ESPRESSO."""
from pathlib import Path
from aiida.orm import Dict, FolderData, RemoteData, XyData
from aiida_quantumespresso.calculations.namelists import NamelistsCalculation
[docs]class ProjwfcCalculation(NamelistsCalculation):
"""`CalcJob` implementation for the projwfc.x code of Quantum ESPRESSO.
Projwfc.x code of the Quantum ESPRESSO distribution, handles the the computation of projections of bloch
wavefunctions onto atomic orbitals.
<Psi(n,k) | Y(theta,phi)R(r) >. For more information, refer to http://www.quantum-espresso.org/
"""
[docs] _default_namelists = ['PROJWFC']
[docs] _blocked_keywords = [
('PROJWFC', 'outdir', NamelistsCalculation._OUTPUT_SUBFOLDER),
('PROJWFC', 'prefix', NamelistsCalculation._PREFIX),
('PROJWFC', 'lsym', True),
('PROJWFC', 'lwrite_overlaps', False),
('PROJWFC', 'lbinary_data', False),
('PROJWFC', 'kresolveddos', False),
('PROJWFC', 'tdosinboxes', False),
('PROJWFC', 'plotboxes', False),
]
[docs] _default_parser = 'quantumespresso.projwfc'
[docs] xml_path = Path(NamelistsCalculation._default_parent_output_folder
).joinpath(f'{NamelistsCalculation._PREFIX}.save', 'data-file-schema.xml')
[docs] _internal_retrieve_list = [
NamelistsCalculation._PREFIX + '.pdos*',
]
# The XML file is added to the temporary retrieve list since it is required for parsing, but already in the
# repository of a an ancestor calculation.
[docs] _retrieve_temporary_list = [
xml_path.as_posix(),
]
@classmethod
[docs] def define(cls, spec):
"""Define the process specification."""
# yapf: disable
from aiida.orm import BandsData, ProjectionData
super().define(spec)
spec.input('parent_folder', valid_type=(RemoteData, FolderData), help='The output folder of a pw.x calculation')
spec.output('output_parameters', valid_type=Dict)
spec.output('Dos', valid_type=XyData)
# if spin
spec.output('projections_up', valid_type=ProjectionData, required=False)
spec.output('projections_down', valid_type=ProjectionData, required=False)
spec.output('bands_up', valid_type=BandsData, required=False)
spec.output('bands_down', valid_type=BandsData, required=False)
# if non-spin
spec.output('projections', valid_type=ProjectionData, required=False)
spec.output('bands', valid_type=BandsData, required=False)
spec.default_output_node = 'output_parameters'
spec.exit_code(301, 'ERROR_NO_RETRIEVED_TEMPORARY_FOLDER',
message='The retrieved temporary folder could not be accessed.')
spec.exit_code(303, 'ERROR_OUTPUT_XML_MISSING',
message='The retrieved folder did not contain the required XML file.')
spec.exit_code(320, 'ERROR_OUTPUT_XML_READ',
message='The XML output file could not be read.')
spec.exit_code(321, 'ERROR_OUTPUT_XML_PARSE',
message='The XML output file could not be parsed.')
spec.exit_code(322, 'ERROR_OUTPUT_XML_FORMAT',
message='The XML output file has an unsupported format.')
spec.exit_code(330, 'ERROR_READING_PDOSTOT_FILE',
message='The pdos_tot file could not be read from the retrieved folder.')
spec.exit_code(340, 'ERROR_PARSING_PROJECTIONS',
message='An exception was raised parsing bands and projections.')
# yapf: enable
