def get_kpoints_path(structure, parameters):
"""
Return the kpoint path information for band structure given a
crystal structure, using the paths from the chosen recipe/reference.
The parameters are the same
as get get_path in __init__, but here all structures are
input and returned as AiiDA structures rather than tuples.
If you use this module, please cite the paper of the corresponding
recipe (see documentation of seekpath).
:param structure: The crystal structure for which we want to obtain
the suggested path. It should be an AiiDA StructureData object.
:param parameters: A dictionary whose key-value pairs are passed as
additional kwargs to the ``seekpath.get_path`` function.
:return: A dictionary with three nodes:
- ``parameters``: a Dict, whose content is
the same dictionary as returned by the ``seekpath.get_path`` function
(see `seekpath documentation <https://seekpath.readthedocs.io/>`_),
except that:
- ``conv_lattice``, ``conv_positions``, ``conv_types``
are removed and replaced by the ``conv_structure`` output node
- ``primitive_lattice``, ``primitive_positions``, ``primitive_types``
are removed and replaced by the ``primitive_structure`` output node
- ``primitive_structure``: A StructureData with the primitive structure
- ``conv_structure``: A StructureData with the primitive structure
"""
from aiida.tools.data.structure import spglib_tuple_to_structure, structure_to_spglib_tuple
structure_tuple, kind_info, kinds = structure_to_spglib_tuple(structure)
result = {}
rawdict = seekpath.get_path(structure=structure_tuple, **parameters)
result['parameters'] = Dict(dict=rawdict)
# Replace conv structure with AiiDA StructureData
conv_lattice = rawdict.pop('conv_lattice')
conv_positions = rawdict.pop('conv_positions')
conv_types = rawdict.pop('conv_types')
result['conv_structure'] = spglib_tuple_to_structure(
(conv_lattice, conv_positions, conv_types), kind_info, kinds)
# Replace primitive structure with AiiDA StructureData
primitive_lattice = rawdict.pop('primitive_lattice')
primitive_positions = rawdict.pop('primitive_positions')
primitive_types = rawdict.pop('primitive_types')
result['primitive_structure'] = spglib_tuple_to_structure(
(primitive_lattice, primitive_positions, primitive_types), kind_info,
kinds)
return result
def get_explicit_kpoints_path(structure, parameters):
"""
Return the kpoint path for band structure (in scaled and absolute
coordinates), given a crystal structure,
using the paths proposed in the various publications (see description
of the 'recipe' input parameter). The parameters are the same
as get get_explicit_k_path in __init__, but here all structures are
input and returned as AiiDA structures rather than tuples, and similarly
k-points-related information as a AiiDA KpointsData class.
:param structure: The AiiDA StructureData for which we want to obtain
the suggested path.
:param parameters: A dictionary whose key-value pairs are passed as
additional kwargs to the ``seekpath.get_explicit_k_path`` function.
:return: A dictionary with four nodes:
- ``explicit_kpoints``: a KpointsData with the (explicit) kpoints
(with labels set).
- ``parameters``: a Dict, whose content is
the same dictionary as returned by the ``seekpath.get_explicit_k_path`` function
(see `seekpath documentation <https://seekpath.readthedocs.io/>`_),
except that:
- ``conv_lattice``, ``conv_positions``, ``conv_types``
are removed and replaced by the ``conv_structure`` output node
- ``primitive_lattice``, ``primitive_positions``, ``primitive_types``
are removed and replaced by the `primitive_structure` output node
- ``reciprocal_primitive_lattice``, ``explicit_kpoints_abs``,
``explicit_kpoints_rel`` and ``explicit_kpoints_labels`` are removed
and replaced by the ``explicit_kpoints`` output node
- ``primitive_structure``: A StructureData with the primitive structure
- ``conv_structure``: A StructureData with the primitive structure
"""
# pylint: disable=too-many-locals
from aiida.tools.data.structure import spglib_tuple_to_structure, structure_to_spglib_tuple
structure_tuple, kind_info, kinds = structure_to_spglib_tuple(structure)
result = {}
rawdict = seekpath.get_explicit_k_path(structure=structure_tuple,
**parameters)
# Replace primitive structure with AiiDA StructureData
primitive_lattice = rawdict.pop('primitive_lattice')
primitive_positions = rawdict.pop('primitive_positions')
primitive_types = rawdict.pop('primitive_types')
primitive_tuple = (primitive_lattice, primitive_positions, primitive_types)
primitive_structure = spglib_tuple_to_structure(primitive_tuple, kind_info,
kinds)
# Replace conv structure with AiiDA StructureData
conv_lattice = rawdict.pop('conv_lattice')
conv_positions = rawdict.pop('conv_positions')
conv_types = rawdict.pop('conv_types')
conv_tuple = (conv_lattice, conv_positions, conv_types)
conv_structure = spglib_tuple_to_structure(conv_tuple, kind_info, kinds)
# Remove reciprocal_primitive_lattice, recalculated by kpoints class
rawdict.pop('reciprocal_primitive_lattice')
kpoints_abs = rawdict.pop('explicit_kpoints_abs')
kpoints_labels = rawdict.pop('explicit_kpoints_labels')
# set_kpoints expects labels like [[0,'X'],[34,'L'],...], so generate it here skipping empty labels
labels = [[idx, label] for idx, label in enumerate(kpoints_labels)
if label]
kpoints = KpointsData()
kpoints.set_cell_from_structure(primitive_structure)
kpoints.set_kpoints(kpoints_abs, cartesian=True, labels=labels)
result['parameters'] = Dict(dict=rawdict)
result['explicit_kpoints'] = kpoints
result['primitive_structure'] = primitive_structure
result['conv_structure'] = conv_structure
return result