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)
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)