def sub_create_bands_data(cls, user=None):
from aiida.orm.data.array.kpoints import KpointsData
from aiida.orm import JobCalculation
from aiida.orm.data.structure import StructureData
from aiida.common.links import LinkType
from aiida.orm.data.array.bands import BandsData
import numpy
s = StructureData(cell=((2., 0., 0.), (0., 2., 0.), (0., 0., 2.)))
s.append_atom(position=(0., 0., 0.),
symbols=['Ba', 'Ti'],
weights=(1., 0.),
name='mytype')
if user is not None:
s.dbnode.user = user._dbuser
s.store()
c = JobCalculation(computer=cls.computer,
resources={
'num_machines': 1,
'num_mpiprocs_per_machine': 1
})
if user is not None:
c.dbnode.user = user._dbuser
c.store()
c.add_link_from(s, "S1", LinkType.INPUT)
c._set_state(calc_states.RETRIEVING)
# define a cell
alat = 4.
cell = numpy.array([
[alat, 0., 0.],
[0., alat, 0.],
[0., 0., alat],
])
k = KpointsData()
k.set_cell(cell)
k.set_kpoints_path()
if user is not None:
k.dbnode.user = user._dbuser
k.store()
b = BandsData()
b.set_kpointsdata(k)
input_bands = numpy.array(
[numpy.ones(4) * i for i in range(k.get_kpoints().shape[0])])
b.set_bands(input_bands, units='eV')
if user is not None:
b.dbnode.user = user._dbuser
b.store()
b.add_link_from(c, link_type=LinkType.CREATE)
return b
def connect_structure_bands(structure):
alat = 4.
cell = np.array([
[alat, 0., 0.],
[0., alat, 0.],
[0., 0., alat],
])
k = KpointsData()
k.set_cell(cell)
k.set_kpoints_path([('G', 'M', 2)])
b = BandsData()
b.set_kpointsdata(k)
b.set_bands([[1.0, 2.0], [3.0, 4.0]])
k.store()
b.store()
return b
