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))
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 = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
self.loader_sp = BandstructureLoader(bs_sp, vrun_sp.structures[-1])
self.assertIsNotNone(self.loader_sp)
self.assertTupleEqual(self.loader_sp.ebands_all.shape, (24, 198))
warnings.simplefilter("ignore")
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 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 spin_boltz(vrunfile="", spin=1, k_latt=1.0, write_json=True):
fname = vrunfile.replace("vasprun.xml", "boltz2data.json")
if not os.path.isfile(fname):
kp = vrunfile.replace("vasprun.xml", "KPOINTS")
v = Vasprun(vrunfile)
nelect = v.parameters["NELECT"]
bs = v.get_band_structure(kp, line_mode=False)
# doping=10.**np.arange(20,22)
temp_r = np.array([300, 400, 500, 600, 700, 800])
doping = np.array([0, 10**18, 10**19, 10**20, 10**21, 10**22])
loader = BandstructureLoader(bs,
v.structures[-1],
spin=spin,
nelect=nelect)
bztInterp = BztInterpolator(loader, lpfac=2, curvature=True)
bztTransp = BztTransportProperties(bztInterp,
doping=doping,
temp_r=temp_r)
xx = bztTransp.compute_properties_doping(doping=doping)
# 4 temps, 2 doping
Conductivity_doping = bztTransp.Conductivity_doping
Seebeck_doping = bztTransp.Seebeck_doping
Kappa_doping = bztTransp.Kappa_doping
Effective_mass_doping = bztTransp.Effective_mass_doping
Power_Factor_doping = bztTransp.Power_Factor_doping
mu_r_eV = bztTransp.mu_r_eV
info = {}
info["mu_r_eV"] = mu_r_eV
info["temp_r"] = temp_r
info["doping"] = doping
info["Conductivity_doping"] = Conductivity_doping
info["Seebeck_doping"] = Seebeck_doping
info["Kappa_doping"] = Kappa_doping
info["Effective_mass_doping"] = Effective_mass_doping
info["Power_Factor_doping"] = Power_Factor_doping
info["Conductivity_mu"] = bztTransp.Conductivity_mu
info["Seebeck_mu"] = bztTransp.Seebeck_mu
info["Kappa_mu"] = bztTransp.Kappa_mu
info["Power_Factor_mu"] = bztTransp.Power_Factor_mu
info["Effective_mass_mu"] = bztTransp.Effective_mass_mu
info[
"Hall_carrier_conc_trace_mu"] = bztTransp.Hall_carrier_conc_trace_mu
zt = []
temp_zt = []
for i, ii in enumerate(info["temp_r"]):
for j, k in zip(info["Power_Factor_mu"][i], info["Kappa_mu"][i]):
temp_zt.append(0.001 * j * ii / (k + k_latt))
zt.append(temp_zt)
temp_zt = []
zt = np.array(zt)
info["zt_mu"] = zt
if write_json == True:
f = open(fname, "w")
f.write(json.dumps(info, cls=MontyEncoder))
f.close()
return info
else:
print("File exists")
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 BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
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)
class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
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 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")
class BandstructureLoaderTest(unittest.TestCase):
def setUp(self):
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
self.loader_sp = BandstructureLoader(bs_sp, vrun_sp.structures[-1])
self.assertIsNotNone(self.loader_sp)
self.assertTupleEqual(self.loader_sp.ebands_all.shape, (24, 198))
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_properties(self):
self.assertTupleEqual(self.loader.ebands_all.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 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 setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
warnings.simplefilter("ignore")
def setUp(self):
bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
self.loader = BandstructureLoader(bs, vrun.structures[-1])
self.assertIsNotNone(self.loader)
warnings.simplefilter("ignore")
