def test_tot_dos(self):
tot_dos = self.bztInterp.get_dos(T=200,npts_mu = 100)
self.assertIsNotNone(tot_dos)
self.assertEqual(len(tot_dos.energies),100)
self.assertAlmostEqual(tot_dos.densities[Spin.up][0],1.42859939,5)
dos_up = self.bztI_up.get_dos(partial_dos=False,npts_mu = 100)
dos_dn = self.bztI_dn.get_dos(partial_dos=False,npts_mu = 100)
cdos = merge_up_down_doses(dos_up,dos_dn)
self.assertAlmostEqual(cdos.densities[Spin.down][50],92.87836778,5)
self.assertAlmostEqual(cdos.densities[Spin.up][45],9.564067,5)
self.assertEqual(len(cdos.energies),100)
def test_tot_dos(self):
tot_dos = self.bztInterp.get_dos(T=200, npts_mu=100)
self.assertIsNotNone(tot_dos)
self.assertEqual(len(tot_dos.energies), 100)
self.assertAlmostEqual(tot_dos.densities[Spin.up][0], 1.42859939, 5)
dos_up = self.bztI_up.get_dos(partial_dos=False, npts_mu=100)
dos_dn = self.bztI_dn.get_dos(partial_dos=False, npts_mu=100)
cdos = merge_up_down_doses(dos_up, dos_dn)
self.assertAlmostEqual(cdos.densities[Spin.down][50], 92.87836778, 5)
self.assertAlmostEqual(cdos.densities[Spin.up][45], 9.564067, 5)
self.assertEqual(len(cdos.energies), 100)
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()