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):
loader = VasprunLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp,
temp_r=np.arange(
300, 600, 100))
self.assertIsNotNone(self.bztTransp)
warnings.simplefilter("ignore")
def nonspin_boltz(vrunfile="", k_latt=1.0, write_json=False):
fname = vrunfile.replace("vasprun.xml", "boltz2data.json")
if not os.path.isfile(fname):
vrun = Vasprun(vrunfile, parse_projected_eigen=True)
loader = VasprunLoader().from_file(vrunfile)
temp_r = np.array([300, 400, 500, 600, 700, 800])
doping = np.array([0, 10**18, 10**19, 10**20, 10**21, 10**22])
bztInterp = BztInterpolator(loader, lpfac=2)
bztTransp = BztTransportProperties(bztInterp,
temp_r=temp_r,
doping=doping)
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 test_plot(self):
loader = VasprunLoader(vrun)
bztInterp = BztInterpolator(loader, lpfac=2)
bztTransp = BztTransportProperties(bztInterp, temp_r=np.arange(300, 600, 100))
self.bztPlotter = BztPlotter(bztTransp,bztInterp)
self.assertIsNotNone(self.bztPlotter)
fig = self.bztPlotter.plot_props('S', 'mu', 'temp', temps=[300, 500])
self.assertIsNotNone(fig)
fig = self.bztPlotter.plot_bands()
self.assertIsNotNone(fig)
fig = self.bztPlotter.plot_dos()
self.assertIsNotNone(fig)
class VasprunLoaderTest(unittest.TestCase):
def setUp(self):
self.loader = VasprunLoader(vrun)
self.assertTupleEqual(self.loader.proj.shape, (120, 20, 2, 9))
self.assertIsNotNone(self.loader)
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_from_file(self):
self.loader = VasprunLoader().from_file(vrunfile)
self.assertIsNotNone(self.loader)
class VasprunLoaderTest(unittest.TestCase):
def setUp(self):
self.loader = VasprunLoader(vrun)
self.assertTupleEqual(self.loader.proj.shape,(120, 20, 2, 9))
self.assertIsNotNone(self.loader)
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_from_file(self):
self.loader = VasprunLoader().from_file(vrunfile)
self.assertIsNotNone(self.loader)
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 test_from_file(self):
self.loader = VasprunLoader().from_file(vrunfile)
self.assertIsNotNone(self.loader)
def setUp(self):
self.loader = VasprunLoader(vrun)
self.assertTupleEqual(self.loader.proj.shape, (120, 20, 2, 9))
self.assertIsNotNone(self.loader)
warnings.simplefilter("ignore")
def setUp(self):
loader = VasprunLoader().from_file(vrunfile)
self.bztInterp = BztInterpolator(loader)
self.assertIsNotNone(self.bztInterp)
warnings.simplefilter("ignore")
def setUp(self):
self.loader = VasprunLoader(vrun)
self.assertIsNotNone(self.loader)
warnings.simplefilter("ignore")
def setUp(self):
loader = VasprunLoader().from_file(vrunfile)
bztInterp = BztInterpolator(loader)
bztTransp = BztTransportProperties(bztInterp,temp_r = np.arange(300,600,100))
self.bztPlotter = BztPlotter(bztTransp,bztInterp)
self.assertIsNotNone(self.bztPlotter)
def test_from_file(self):
self.loader = VasprunLoader().from_file(vrunfile)
self.assertIsNotNone(self.loader)
def setUp(self):
self.loader = VasprunLoader(vrun)
self.assertTupleEqual(self.loader.proj.shape,(120, 20, 2, 9))
self.assertIsNotNone(self.loader)
warnings.simplefilter("ignore")
