def _get_bands(self):
"""
Create a bands and a kpoints node from values in eigenvalue.
:returns: bsnode, kpout
* bsnode: BandsData containing eigenvalues from EIGENVAL
and occupations from vasprun.xml
* kpout: KpointsData containing kpoints from EIGENVAL,
both bsnode as well as kpnode come with cell unset
"""
eig = self.get_file('EIGENVAL')
if not eig:
return {'bands': None, 'kpoints': None}
_, kpoints, bands = EigParser.parse_eigenval(eig)
bsnode = DataFactory('array.bands')()
kpout = DataFactory('array.kpoints')()
# Take the output structure if available.
structure = None
if 'structure' in self._output_nodes:
structure = self._output_nodes['structure']
if structure is None:
structure = self._calc.inp.structure
bsnode.set_cell(structure.get_ase().get_cell())
kpout.set_cell(structure.get_ase().get_cell())
if self._calc.inp.kpoints.get_attrs().get('array|kpoints'):
bsnode.set_kpointsdata(self._calc.inp.kpoints)
if self._calc.inp.kpoints.labels:
bsnode.labels = self._calc.inp.kpoints.labels
else:
bsnode.set_kpoints(kpoints[:, :3],
weights=kpoints[:, 3],
cartesian=False)
bsnode.set_bands(bands,
occupations=self._parsers['vasprun.xml'].occupations)
kpout.set_kpoints(kpoints[:, :3],
weights=kpoints[:, 3],
cartesian=False)
return {'bands': bsnode, 'kpoints': kpout}
def read_eigenval(self):
'''
Create a bands and a kpoints node from values in eigenvalue.
returns: bsnode, kpout
- bsnode: BandsData containing eigenvalues from EIGENVAL
and occupations from vasprun.xml
- kpout: KpointsData containing kpoints from EIGENVAL,
both bsnode as well as kpnode come with cell unset
'''
eig = self.get_file('EIGENVAL')
if not eig:
self.logger.warning('EIGENVAL not found')
return None, None, None
header, kp, bs = EigParser.parse_eigenval(eig)
bsnode = DataFactory('array.bands')()
kpout = DataFactory('array.kpoints')()
structure = None # get output structure if not static
if self.vrp.is_md or self.vrp.is_relaxation:
structure = self.read_cont()
if self.vrp.is_md: # set cell from input or output structure
cellst = structure
else:
cellst = self._calc.inp.structure
bsnode.set_cell(cellst.get_ase().get_cell())
kpout.set_cell(cellst.get_ase().get_cell())
if self._calc.inp.kpoints.get_attrs().get('array|kpoints'):
bsnode.set_kpointsdata(self._calc.inp.kpoints)
if self._calc.inp.kpoints.labels:
bsnode.labels = self._calc.inp.kpoints.labels
else:
bsnode.set_kpoints(kp[:, :3], weights=kp[:, 3], cartesian=False)
bsnode.set_bands(bs, occupations=self.vrp.occupations)
kpout.set_kpoints(kp[:, :3], weights=kp[:, 3], cartesian=False)
return bsnode, kpout, structure
