def bands_to_bandsdata(bands_info, kpoints, bands):
"""
Convert the result of parser_dot_bands into a BandsData object
:param bands_info: A dictionary of the informations of the bands file.
contains field such as eferemi, units, cell
:param kpoints: An array of the kpoints of the bands, rows are
(kindex, kx, ky, kz, weight)
:param bands: The actual bands array
:return: A BandsData object
:rtype: ``aiida.orm.bands.data.array.bands.BandsData``
"""
bands_node = BandsData()
# Extract the index of the kpoints
kpn_array = np.asarray(kpoints)
k_index = kpn_array[:, 0]
# We need to restore the order of the kpoints
k_sort = np.argsort(k_index)
# Sort the kpn_array
kpn_array = kpn_array[k_sort]
_weights = kpn_array[:, -1]
kpts = kpn_array[:, 1:-1]
bands_node.set_kpoints(kpts, weights=_weights)
# Sort the bands to match the order of the kpoints
bands_array = np.asarray(bands)[k_sort]
# We need to swap the axes from kpt,spin,engs to spin,kpt,engs
bands_array = bands_array.swapaxes(0, 1)
# Squeeze the first dimension e.g when there is a single spin
if bands_array.shape[0] == 1:
bands_array = bands_array[0]
bands_array = bands_array * units['Eh']
bands_info = dict(bands_info) # Create a copy
# Convert the units for the fermi energies
if isinstance(bands_info['efermi'], list):
bands_info['efermi'] = [x * units['Eh'] for x in bands_info['efermi']]
else:
bands_info['efermi'] = bands_info['efermi'] * units['Eh']
bands_node.set_bands(bands_array, units="eV")
# PBC is always true as this is PW DFT....
bands_node.set_cell(bands_info['cell'], pbc=(True, True, True))
# Store information from *.bands in the attributes
# This is needs as we need to know the number of electrons
# and the fermi energy
for key, value in bands_info.items():
bands_node.set_attribute(key, value)
return bands_node
def bands_from_castepbin(seedname, fmanager):
"""
Acquire and prepare bands data from the castep_bin file instead
"""
with fmanager.open(seedname + '.castep_bin', 'rb') as handle:
binfile = CastepbinFile(fileobj=handle)
bands_node = BandsData()
kidx = binfile.kpoints_indices
sort_idx = np.argsort(kidx)
# Generated sorted arrays
kpoints = binfile.kpoints[sort_idx, :]
weights = binfile.kpoint_weights[sort_idx].astype(float)
eigenvalues = binfile.eigenvalues[:, sort_idx, :]
occupancies = binfile.occupancies[:, sort_idx, :]
efermi = binfile.fermi_energy
bands_node.set_kpoints(kpoints, weights=weights)
bands_node.set_bands(eigenvalues, occupations=occupancies, units="eV")
bands_node.set_cell(binfile.cell, pbc=(True, True, True))
bands_node.set_attribute('efermi', efermi)
return bands_node