def convert_kpoints(kpoints):
"""Convert the k-points output from string to float."""
if kpoints is None:
return False, None
kpoints_node = DataFactory('array.kpoints')()
kpoints_node.set_kpoints([[float(x) for x in k.split()] for k in kpoints])
return True, kpoints_node
def vasp_kpoints(request, fresh_aiida_env):
"""Fixture: (kpoints object, resulting KPOINTS)."""
from aiida.plugins import DataFactory
if request.param == 'mesh':
kpoints = DataFactory('array.kpoints')()
kpoints.set_kpoints_mesh([2, 2, 2])
ref_kpoints = _ref_kp_mesh()
elif request.param == 'list':
kpoints = DataFactory('array.kpoints')()
kpoints.set_kpoints([[0., 0., 0.], [0., 0., .5]], weights=[1., 1.])
ref_kpoints = _ref_kp_list()
return kpoints, ref_kpoints
def _parse_kpoints(hdf5_handle):
type_tag = hdf5_handle['type_tag'].value
kpoints = DataFactory('array.kpoints')()
if 'kpoints_mesh' in type_tag:
kpoints.set_kpoints_mesh(
hdf5_handle['mesh'].value, hdf5_handle['offset'].value
)
elif 'kpoints_explicit' in type_tag:
kpoints.set_kpoints(hdf5_handle['kpoints'].value)
else:
raise NotImplementedError(
"Unrecognized type_tag '{}' encountered when parsing k-points data."
.format(type_tag)
)
return kpoints
def read_bands(*args, **kwargs):
"""
Read a HDF5 in bands_inspect HDF5 format containing an EigenvalsData
instance, and return an AiiDA BandsData instance. Positional and keyword
arguments are passed to :class:`h5py.File`.
"""
with h5py.File(*args, **kwargs) as f:
kpoints = _parse_kpoints(f['kpoints_obj'])
# BandsData cannot have a mesh as k-points...
bands = DataFactory('array.bands')()
if 'mesh' in kpoints.attributes:
bands.set_kpoints(kpoints.get_kpoints_mesh(print_list=True))
else:
bands.set_kpointsdata(kpoints)
bands.set_bands(f['eigenvals'].value)
return bands
def get_bands(qpoints, frequencies, labels, path_connections, label=None):
qpoints_list = list(qpoints[0])
frequencies_list = list(frequencies[0])
labels_list = [
(0, labels[0]),
]
label_index = 1
for pc, qs, fs in zip(path_connections[:-1], qpoints[1:], frequencies[1:]):
if labels[label_index] == 'GAMMA' and pc:
labels_list.append((len(qpoints_list) - 1, labels[label_index]))
if label_index < len(labels):
labels_list.append((len(qpoints_list), labels[label_index]))
label_index += 1
qpoints_list += list(qs)
frequencies_list += list(fs)
elif pc:
labels_list.append((len(qpoints_list) - 1, labels[label_index]))
label_index += 1
qpoints_list += list(qs[1:])
frequencies_list += list(fs[1:])
else:
labels_list.append((len(qpoints_list) - 1, labels[label_index]))
label_index += 1
if label_index < len(labels):
labels_list.append((len(qpoints_list), labels[label_index]))
label_index += 1
qpoints_list += list(qs)
frequencies_list += list(fs)
labels_list.append((len(qpoints_list) - 1, labels[-1]))
bs = DataFactory('array.bands')()
bs.set_kpoints(np.array(qpoints_list))
bs.set_bands(np.array(frequencies_list), units='THz')
bs.labels = labels_list
if label is not None:
bs.label = label
return bs
