class BztInterpolatorTest(unittest.TestCase):
def setUp(self):
loader = VasprunLoader().from_file(vrunfile)
self.bztInterp = BztInterpolator(loader)
self.assertIsNotNone(self.bztInterp)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.bztInterp.cband.shape,(5, 3, 3, 3, 148877))
self.assertTupleEqual(self.bztInterp.eband.shape,(5, 148877))
self.assertTupleEqual(self.bztInterp.coeffs.shape,(5, 1429))
self.assertEqual(self.bztInterp.nemax,12)
def test_get_band_structure(self):
sbs = self.bztInterp.get_band_structure()
self.assertIsNotNone(sbs)
self.assertTupleEqual(list(sbs.bands.values())[0].shape,(5,137))
def test_tot_dos(self):
tot_dos = self.bztInterp.get_dos(T=200)
self.assertIsNotNone(tot_dos)
self.assertEqual(len(tot_dos.energies),10000)
def test_tot_proj_dos(self):
tot_proj_dos = self.bztInterp.get_dos(partial_dos=True,T=200)
self.assertIsNotNone(tot_proj_dos)
self.assertEqual(len(tot_proj_dos.get_spd_dos().values()),3)
class BztInterpolatorTest(unittest.TestCase):
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")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.bztInterp.cband.shape,(5, 3, 3, 3, 29791))
self.assertTupleEqual(self.bztInterp.eband.shape,(5, 29791))
self.assertTupleEqual(self.bztInterp.coeffs.shape,(5, 322))
self.assertEqual(self.bztInterp.nemax,12)
def test_get_band_structure(self):
sbs = self.bztInterp.get_band_structure()
self.assertIsNotNone(sbs)
self.assertTupleEqual(sbs.bands[Spin.up].shape,(5,137))
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)
def test_tot_proj_dos(self):
tot_proj_dos = self.bztInterp.get_dos(partial_dos=True,T=200,npts_mu = 100)
self.assertIsNotNone(tot_proj_dos)
self.assertEqual(len(tot_proj_dos.get_spd_dos().values()),3)
pdos = tot_proj_dos.get_spd_dos()[OrbitalType.s].densities[Spin.up][0]
self.assertAlmostEqual(pdos,15.474392020,5)
class BztInterpolatorTest(unittest.TestCase):
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 tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
self.assertTupleEqual(self.bztInterp.cband.shape,(5, 3, 3, 3, 29791))
self.assertTupleEqual(self.bztInterp.eband.shape,(5, 29791))
self.assertTupleEqual(self.bztInterp.coeffs.shape,(5, 322))
self.assertEqual(self.bztInterp.nemax,12)
def test_get_band_structure(self):
sbs = self.bztInterp.get_band_structure()
self.assertIsNotNone(sbs)
self.assertTupleEqual(sbs.bands[Spin.up].shape,(5,137))
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_proj_dos(self):
tot_proj_dos = self.bztInterp.get_dos(partial_dos=True,T=200,npts_mu = 100)
self.assertIsNotNone(tot_proj_dos)
self.assertEqual(len(tot_proj_dos.get_spd_dos().values()),3)
pdos = tot_proj_dos.get_spd_dos()[OrbitalType.s].densities[Spin.up][0]
self.assertAlmostEqual(pdos,15.474392020,5)
class BztInterpolatorTest(unittest.TestCase):
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 tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.bztInterp.cband.shape,(5, 3, 3, 3, 29791))
self.assertTupleEqual(self.bztInterp.eband.shape,(5, 29791))
self.assertTupleEqual(self.bztInterp.coeffs.shape,(5, 322))
self.assertEqual(self.bztInterp.nemax,12)
def test_get_band_structure(self):
sbs = self.bztInterp.get_band_structure()
self.assertIsNotNone(sbs)
self.assertTupleEqual(sbs.bands[Spin.up].shape,(5,137))
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_proj_dos(self):
tot_proj_dos = self.bztInterp.get_dos(partial_dos=True,T=200,npts_mu = 100)
self.assertIsNotNone(tot_proj_dos)
self.assertEqual(len(tot_proj_dos.get_spd_dos().values()),3)
pdos = tot_proj_dos.get_spd_dos()[OrbitalType.s].densities[Spin.up][0]
self.assertAlmostEqual(pdos,15.474392020,5)
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()
class BztInterpolatorTest(unittest.TestCase):
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")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertTupleEqual(self.bztInterp.cband.shape, (5, 3, 3, 3, 29791))
self.assertTupleEqual(self.bztInterp.eband.shape, (5, 29791))
self.assertTupleEqual(self.bztInterp.coeffs.shape, (5, 322))
self.assertEqual(self.bztInterp.nemax, 12)
def test_get_band_structure(self):
sbs = self.bztInterp.get_band_structure()
self.assertIsNotNone(sbs)
self.assertTupleEqual(sbs.bands[Spin.up].shape, (5, 137))
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)
def test_tot_proj_dos(self):
tot_proj_dos = self.bztInterp.get_dos(partial_dos=True,
T=200,
npts_mu=100)
self.assertIsNotNone(tot_proj_dos)
self.assertEqual(len(tot_proj_dos.get_spd_dos().values()), 3)
pdos = tot_proj_dos.get_spd_dos()[OrbitalType.s].densities[Spin.up][0]
self.assertAlmostEqual(pdos, 15.474392020, 5)
class BztInterpolatorTest(unittest.TestCase):
def setUp(self):
self.loader = VasprunBSLoader(vrun)
self.bztInterp = BztInterpolator(self.loader, lpfac=2)
self.assertIsNotNone(self.bztInterp)
self.bztInterp = BztInterpolator(self.loader, lpfac=2, save_bztInterp=True, fname=bztinterp_fn)
self.assertIsNotNone(self.bztInterp)
self.bztInterp = BztInterpolator(self.loader, load_bztInterp=True, fname=bztinterp_fn)
self.assertIsNotNone(self.bztInterp)
warnings.simplefilter("ignore")
self.loader_sp = VasprunBSLoader(vrun_sp)
self.bztInterp_sp = BztInterpolator(self.loader_sp, lpfac=2)
self.assertIsNotNone(self.bztInterp_sp)
self.bztInterp_sp = BztInterpolator(self.loader_sp, lpfac=2, save_bztInterp=True, fname=bztinterp_fn)
self.assertIsNotNone(self.bztInterp_sp)
self.bztInterp_sp = BztInterpolator(self.loader_sp, lpfac=2, load_bztInterp=True, fname=bztinterp_fn)
self.assertIsNotNone(self.bztInterp_sp)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
self.assertTupleEqual(self.bztInterp.cband.shape, (6, 3, 3, 3, 29791))
self.assertTupleEqual(self.bztInterp.eband.shape, (6, 29791))
self.assertTupleEqual(self.bztInterp.coeffs.shape, (6, 322))
self.assertEqual(self.bztInterp.data.nelect, 6.0)
self.assertEqual(self.bztInterp.data.nelect_all, 20.0)
self.assertTupleEqual(self.bztInterp.data.ebands.shape, (6, 120))
self.assertTupleEqual(self.bztInterp_sp.cband.shape, (10, 3, 3, 3, 23275))
self.assertTupleEqual(self.bztInterp_sp.eband.shape, (10, 23275))
self.assertTupleEqual(self.bztInterp_sp.coeffs.shape, (10, 519))
self.assertEqual(self.bztInterp_sp.data.nelect, 6.0)
self.assertEqual(self.bztInterp_sp.data.nelect_all, 10.0)
self.assertTupleEqual(self.bztInterp_sp.data.ebands.shape, (10, 198))
def test_get_band_structure(self):
sbs = self.bztInterp.get_band_structure()
self.assertIsNotNone(sbs)
self.assertTupleEqual(sbs.bands[Spin.up].shape, (6, 137))
kpaths = [["L", "K"]]
kp_lbl = {"L": np.array([0.5, 0.5, 0.5]), "K": np.array([0.375, 0.375, 0.75])}
sbs = self.bztInterp.get_band_structure(kpaths, kp_lbl)
self.assertIsNotNone(sbs)
self.assertTupleEqual(sbs.bands[Spin.up].shape, (6, 20))
sbs = self.bztInterp_sp.get_band_structure()
self.assertIsNotNone(sbs)
self.assertTupleEqual(sbs.bands[Spin.up].shape, (6, 143))
self.assertTupleEqual(sbs.bands[Spin.down].shape, (4, 143))
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], 1.35371715, 5)
tot_dos = self.bztInterp_sp.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][75], 88.034456, 5)
self.assertAlmostEqual(tot_dos.densities[Spin.down][75], 41.421367, 5)
def test_tot_proj_dos(self):
tot_proj_dos = self.bztInterp.get_dos(partial_dos=True, T=200, npts_mu=100)
self.assertIsNotNone(tot_proj_dos)
self.assertEqual(len(tot_proj_dos.get_spd_dos().values()), 3)
pdos = tot_proj_dos.get_spd_dos()[OrbitalType.s].densities[Spin.up][75]
self.assertAlmostEqual(pdos, 2490.169396, 5)
tot_proj_dos = self.bztInterp_sp.get_dos(partial_dos=True, T=200, npts_mu=100)
self.assertIsNotNone(tot_proj_dos)
self.assertEqual(len(tot_proj_dos.get_spd_dos().values()), 3)
pdos = tot_proj_dos.get_spd_dos()[OrbitalType.s].densities[Spin.up][75]
self.assertAlmostEqual(pdos, 166.4933305, 5)
pdos = tot_proj_dos.get_spd_dos()[OrbitalType.s].densities[Spin.down][75]
self.assertAlmostEqual(pdos, 272.194174, 5)
