class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
self.loader_sp_up = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=1)
self.loader_sp_dn = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=-1)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (12, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (12, 198))
self.assertIsNotNone(self.loader_sp_dn)
self.assertIsNotNone(self.loader_sp_up)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)
def test_get_volume(self):
self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)
def test_set_upper_lower_bands(self):
min_bnd = min(self.loader_sp_up.ebands.min(),self.loader_sp_dn.ebands.min())
max_bnd = max(self.loader_sp_up.ebands.max(),self.loader_sp_dn.ebands.max())
self.loader_sp_up.set_upper_lower_bands(min_bnd,max_bnd)
self.loader_sp_dn.set_upper_lower_bands(min_bnd,max_bnd)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (14, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (14, 198))
def setUp(self):
self.loader = VasprunLoader(vrun)
self.assertTupleEqual(self.loader.proj.shape, (120, 20, 2, 9))
self.bztInterp = BztInterpolator(self.loader, lpfac=2)
self.assertIsNotNone(self.bztInterp)
warnings.simplefilter("ignore")
bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
loader_sp_up = BandstructureLoader(bs_sp,
vrun_sp.structures[-1],
spin=1)
loader_sp_dn = BandstructureLoader(bs_sp,
vrun_sp.structures[-1],
spin=-1)
min_bnd = min(loader_sp_up.ebands.min(), loader_sp_dn.ebands.min())
max_bnd = max(loader_sp_up.ebands.max(), loader_sp_dn.ebands.max())
loader_sp_up.set_upper_lower_bands(min_bnd, max_bnd)
loader_sp_dn.set_upper_lower_bands(min_bnd, max_bnd)
self.bztI_up = BztInterpolator(loader_sp_up,
lpfac=2,
energy_range=np.inf,
curvature=False)
self.bztI_dn = BztInterpolator(loader_sp_dn,
lpfac=2,
energy_range=np.inf,
curvature=False)
class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
self.loader_sp_up = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=1)
self.loader_sp_dn = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=-1)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (12, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (12, 198))
self.assertIsNotNone(self.loader_sp_dn)
self.assertIsNotNone(self.loader_sp_up)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)
def test_get_volume(self):
self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)
def test_set_upper_lower_bands(self):
min_bnd = min(self.loader_sp_up.ebands.min(),self.loader_sp_dn.ebands.min())
max_bnd = max(self.loader_sp_up.ebands.max(),self.loader_sp_dn.ebands.max())
self.loader_sp_up.set_upper_lower_bands(min_bnd,max_bnd)
self.loader_sp_dn.set_upper_lower_bands(min_bnd,max_bnd)
self.assertTupleEqual(self.loader_sp_up.ebands.shape, (14, 198))
self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (14, 198))
def setUp(self):
self.loader = VasprunLoader(vrun)
self.assertTupleEqual(self.loader.proj.shape,(120, 20, 2, 9))
self.bztInterp = BztInterpolator(self.loader,lpfac=2)
self.assertIsNotNone(self.bztInterp)
warnings.simplefilter("ignore")
bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
loader_sp_up = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=1)
loader_sp_dn = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=-1)
min_bnd = min(loader_sp_up.ebands.min(),loader_sp_dn.ebands.min())
max_bnd = max(loader_sp_up.ebands.max(),loader_sp_dn.ebands.max())
loader_sp_up.set_upper_lower_bands(min_bnd,max_bnd)
loader_sp_dn.set_upper_lower_bands(min_bnd,max_bnd)
self.bztI_up = BztInterpolator(loader_sp_up,lpfac=2,energy_range=np.inf,curvature=False)
self.bztI_dn = BztInterpolator(loader_sp_dn,lpfac=2,energy_range=np.inf,curvature=False)
def dos_from_boltztrap(bs_dict, energy_grid=0.005, avoid_projections=False):
"""
Function to just interpolate a DOS from a bandstructure using BoltzTrap
Args:
bs_dict(dict): A MSONable dictionary for a bandstructure object
energy_grid(float): the energy_grid spacing for the DOS in eV
avoid_projections(bool): don't interpolate projections even if present
"""
bs = BandStructure.from_dict(bs_dict)
st = bs.structure
energy_grid = energy_grid * units.eV
projections = True if bs.projections and not avoid_projections else False
if bs.is_spin_polarized:
data_up = BandstructureLoader(bs, st, spin=1)
data_dn = BandstructureLoader(bs, st, spin=-1)
min_bnd = min(data_up.ebands.min(), data_dn.ebands.min())
max_bnd = max(data_up.ebands.max(), data_dn.ebands.max())
data_up.set_upper_lower_bands(min_bnd, max_bnd)
data_dn.set_upper_lower_bands(min_bnd, max_bnd)
bztI_up = BztInterpolator(data_up,
energy_range=np.inf,
curvature=False)
bztI_dn = BztInterpolator(data_dn,
energy_range=np.inf,
curvature=False)
npts_mu = int((max_bnd - min_bnd) / energy_grid)
dos_up = bztI_up.get_dos(partial_dos=projections, npts_mu=npts_mu)
dos_dn = bztI_dn.get_dos(partial_dos=projections, npts_mu=npts_mu)
cdos = merge_up_down_doses(dos_up, dos_dn)
else:
data = BandstructureLoader(bs, st)
min_bnd = min(data.ebands.min(), data.ebands.min())
max_bnd = max(data.ebands.max(), data.ebands.max())
npts_mu = int((max_bnd - min_bnd) / energy_grid)
bztI = BztInterpolator(data, energy_range=np.inf, curvature=False)
cdos = bztI.get_dos(partial_dos=projections, npts_mu=npts_mu)
return cdos.as_dict()