class BoltztrapAnalyzerTest(unittest.TestCase):
def setUp(self):
self.bz = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/transp/"))
self.bz_bands = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/bands/"))
self.bz_up = BoltztrapAnalyzer.from_files(os.path.join(
test_dir, "boltztrap/dos_up/"),
dos_spin=1)
self.bz_dw = BoltztrapAnalyzer.from_files(os.path.join(
test_dir, "boltztrap/dos_dw/"),
dos_spin=-1)
self.bz_fermi = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/fermi/"))
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"rt") as f:
d = json.load(f)
self.bs = BandStructure.from_dict(d)
self.btr = BoltztrapRunner(self.bs, 1)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertAlmostEqual(self.bz.gap, 1.6644932121620404, 4)
array = self.bz._cond[300][102]
self.assertAlmostEqual(array[0][0] / 1e19, 7.5756518, 4)
self.assertAlmostEqual(array[0][2], -11.14679)
self.assertAlmostEqual(array[1][0], -88.203286)
self.assertAlmostEqual(array[2][2], 1.7133249e+19)
array = self.bz._seebeck[300][22]
self.assertAlmostEqual(array[0][1], 6.4546074e-22)
self.assertAlmostEqual(array[1][1], -0.00032073711)
self.assertAlmostEqual(array[1][2], -2.9868424e-24)
self.assertAlmostEqual(array[2][2], -0.0003126543)
array = self.bz._kappa[500][300]
self.assertAlmostEqual(array[0][1], 0.00014524309)
self.assertAlmostEqual(array[1][1], 328834400000000.0)
self.assertAlmostEqual(array[1][2], 3.7758069e-05)
self.assertAlmostEqual(array[2][2], 193943750000000.0)
self.assertAlmostEqual(self.bz._hall[400][800][1][0][0], 9.5623749e-28)
self.assertAlmostEqual(self.bz._hall[400][68][1][2][2], 6.5106975e-10)
self.assertAlmostEqual(self.bz.doping['p'][3], 1e18)
self.assertAlmostEqual(self.bz.mu_doping['p'][300][2], 0.1553770018406)
self.assertAlmostEqual(self.bz.mu_doping['n'][300][-1],
1.6486017632924719, 4)
self.assertAlmostEqual(self.bz._cond_doping['n'][800][3][1][1] / 1e16,
1.5564085, 4)
self.assertAlmostEqual(
self.bz._seebeck_doping['p'][600][2][0][1] / 1e-23, 3.2860613, 4)
self.assertAlmostEqual(self.bz._carrier_conc[500][67], 38.22832002)
self.assertAlmostEqual(self.bz.vol, 612.97557323964838, 4)
self.assertAlmostEqual(self.bz.intrans["scissor"], 0.0, 1)
self.assertAlmostEqual(self.bz._hall_doping['n'][700][-1][2][2][2],
5.0136483e-26)
self.assertAlmostEqual(self.bz.dos.efermi, -0.0300005507057)
self.assertAlmostEqual(self.bz.dos.energies[0], -2.4497049391830448, 4)
self.assertAlmostEqual(self.bz.dos.energies[345], -0.72708823447130944,
4)
self.assertAlmostEqual(self.bz.dos.energies[-1], 3.7569398770153524, 4)
self.assertAlmostEqual(self.bz.dos.densities[Spin.up][400], 118.70171)
self.assertAlmostEqual(self.bz.dos.densities[Spin.up][200], 179.58562)
self.assertAlmostEqual(self.bz.dos.densities[Spin.up][300], 289.43945)
self.assertAlmostEqual(self.bz_bands._bz_bands.shape, (1316, 20))
self.assertAlmostEqual(self.bz_bands._bz_kpoints.shape, (1316, 3))
self.assertAlmostEqual(self.bz_up._dos_partial['0']['pz'][2562],
0.023862958)
self.assertAlmostEqual(self.bz_dw._dos_partial['1']['px'][3120],
5.0192891)
self.assertAlmostEqual(self.bz_fermi.fermi_surface_data.shape,
(121, 121, 65))
self.assertAlmostEqual(self.bz_fermi.fermi_surface_data[21][79][19],
-1.8831911809439161, 5)
@unittest.skipIf(not fdint, "No FDINT")
def test_get_seebeck_eff_mass(self):
ref = [1.956090529381193, 2.0339311618566343, 1.1529383757896965]
ref2 = [4258.4072823354145, 4597.0351887125289, 4238.1262696392705]
sbk_mass_tens_mu = \
self.bz.get_seebeck_eff_mass(output='tensor', doping_levels=False,
temp=300)[3]
sbk_mass_tens_dop = \
self.bz.get_seebeck_eff_mass(output='tensor', doping_levels=True,
temp=300)['n'][2]
sbk_mass_avg_mu = \
self.bz.get_seebeck_eff_mass(output='average', doping_levels=False,
temp=300)[3]
sbk_mass_avg_dop = \
self.bz.get_seebeck_eff_mass(output='average', doping_levels=True,
temp=300)['n'][2]
for i in range(0, 3):
self.assertAlmostEqual(sbk_mass_tens_mu[i], ref2[i], 1)
self.assertAlmostEqual(sbk_mass_tens_dop[i], ref[i], 4)
self.assertAlmostEqual(sbk_mass_avg_mu, 4361.4744008038842, 1)
self.assertAlmostEqual(sbk_mass_avg_dop, 1.661553842105382, 4)
@unittest.skipIf(not fdint, "No FDINT")
def test_get_complexity_factor(self):
ref = [2.7658776815227828, 2.9826088215568403, 0.28881335881640308]
ref2 = [
0.0112022048620205, 0.0036001049607186602, 0.0083028947173193028
]
sbk_mass_tens_mu = \
self.bz.get_complexity_factor(output='tensor', doping_levels=False,
temp=300)[3]
sbk_mass_tens_dop = \
self.bz.get_complexity_factor(output='tensor', doping_levels=True,
temp=300)['n'][2]
sbk_mass_avg_mu = \
self.bz.get_complexity_factor(output='average', doping_levels=False,
temp=300)[3]
sbk_mass_avg_dop = \
self.bz.get_complexity_factor(output='average', doping_levels=True,
temp=300)['n'][2]
for i in range(0, 3):
self.assertAlmostEqual(sbk_mass_tens_mu[i], ref2[i], 4)
self.assertAlmostEqual(sbk_mass_tens_dop[i], ref[i], 4)
self.assertAlmostEqual(sbk_mass_avg_mu, 0.00628677029221, 4)
self.assertAlmostEqual(sbk_mass_avg_dop, 1.12322832119, 4)
def test_get_seebeck(self):
ref = [-768.99078999999995, -724.43919999999991, -686.84682999999973]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_seebeck()['n'][800][3][i],
ref[i])
self.assertAlmostEqual(
self.bz.get_seebeck(output='average')['p'][800][3], 697.608936667)
self.assertAlmostEqual(
self.bz.get_seebeck(output='average',
doping_levels=False)[500][520], 1266.7056)
self.assertAlmostEqual(
self.bz.get_seebeck(output='average',
doping_levels=False)[300][65],
-36.2459389333) # TODO: this was originally "eigs"
def test_get_conductivity(self):
ref = [5.9043185000000022, 17.855599000000002, 26.462935000000002]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_conductivity()['p'][600][2][i],
ref[i])
self.assertAlmostEqual(
self.bz.get_conductivity(output='average')['n'][700][1],
1.58736609667)
self.assertAlmostEqual(
self.bz.get_conductivity(output='average',
doping_levels=False)[300][457],
2.87163566667)
self.assertAlmostEqual(
self.bz.get_conductivity(
output='average',
doping_levels=False,
# TODO: this was originally "eigs"
relaxation_time=1e-15)[200][63],
16573.0536667)
def test_get_power_factor(self):
ref = [6.2736602345523362, 17.900184232304138, 26.158282220458144]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_power_factor()['p'][200][2][i],
ref[i])
self.assertAlmostEqual(
self.bz.get_power_factor(output='average')['n'][600][4],
411.230962976)
self.assertAlmostEqual(
self.bz.get_power_factor(output='average',
doping_levels=False,
relaxation_time=1e-15)[500][459],
6.59277148467)
self.assertAlmostEqual(
self.bz.get_power_factor(output='average',
doping_levels=False)[800][61],
2022.67064134) # TODO: this was originally "eigs"
def test_get_thermal_conductivity(self):
ref = [
2.7719565628862623e-05, 0.00010048046886793946,
0.00015874549392499391
]
for i in range(0, 3):
self.assertAlmostEqual(
self.bz.get_thermal_conductivity()['p'][300][2][i], ref[i])
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(
output='average', relaxation_time=1e-15)['n'][500][0],
1.74466575612e-07)
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(output='average',
doping_levels=False)[800][874],
8.08066254813)
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(output='average',
doping_levels=False)[200][32],
# TODO: this was originally "eigs"
0.0738961845832)
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(k_el=False,
output='average',
doping_levels=False)[200][32],
0.19429052)
def test_get_zt(self):
ref = [0.097408810215, 0.29335112354, 0.614673998089]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_zt()['n'][800][4][i], ref[i])
self.assertAlmostEqual(
self.bz.get_zt(output='average', kl=0.5)['p'][700][2],
0.0170001879916)
self.assertAlmostEqual(
self.bz.get_zt(output='average',
doping_levels=False,
relaxation_time=1e-15)[300][240],
0.0041923533238348342)
eigs = self.bz.get_zt(output='eigs', doping_levels=False)[700][65]
ref_eigs = [
0.082420053399668847, 0.29408035502671648, 0.40822061215079392
]
for idx, val in enumerate(ref_eigs):
self.assertAlmostEqual(eigs[idx], val, 5)
def test_get_average_eff_mass(self):
ref = [0.76045816788363574, 0.96181142990667101, 2.9428428773308628]
for i in range(0, 3):
self.assertAlmostEqual(
self.bz.get_average_eff_mass()['p'][300][2][i], ref[i])
ref = [1.1295783824744523, 1.3898454041924351, 5.2459984671977935]
ref2 = [6.6648842712692078, 31.492540105738343, 37.986369302138954]
for i in range(0, 3):
self.assertAlmostEqual(
self.bz.get_average_eff_mass()['n'][600][1][i], ref[i])
self.assertAlmostEqual(
self.bz.get_average_eff_mass(doping_levels=False)[300][200][i],
ref2[i])
ref = [[9.61811430e-01, -8.25159596e-19, -4.70319444e-19],
[-8.25159596e-19, 2.94284288e+00, 3.00368916e-18],
[-4.70319444e-19, 3.00368916e-18, 7.60458168e-01]]
ref2 = [[2.79760445e+01, -2.39347589e-17, -1.36897140e-17],
[-2.39347589e-17, 8.55969097e+01, 8.74169648e-17],
[-1.36897140e-17, 8.74169648e-17, 2.21151980e+01]]
for i in range(0, 3):
for j in range(0, 3):
self.assertAlmostEqual(
self.bz.get_average_eff_mass(
output='tensor')['p'][300][2][i][j], ref[i][j])
self.assertAlmostEqual(
self.bz.get_average_eff_mass(
output='tensor', doping_levels=False)[300][500][i][j],
ref2[i][j])
self.assertAlmostEqual(
self.bz.get_average_eff_mass(output='average')['n'][300][2],
1.53769093989)
def test_get_carrier_concentration(self):
self.assertAlmostEqual(
self.bz.get_carrier_concentration()[300][39] / 1e22,
6.4805156617179151, 4)
self.assertAlmostEqual(
self.bz.get_carrier_concentration()[300][693] / 1e15,
-6.590800965604750, 4)
def test_get_hall_carrier_concentration(self):
self.assertAlmostEqual(
self.bz.get_hall_carrier_concentration()[600][120] / 1e21,
6.773394626767555, 4)
self.assertAlmostEqual(
self.bz.get_hall_carrier_concentration()[500][892] / 1e21,
-9.136803845741777, 4)
def test_get_symm_bands(self):
structure = loadfn(
os.path.join(test_dir, 'boltztrap/structure_mp-12103.json'))
sbs = loadfn(os.path.join(test_dir, 'boltztrap/dft_bs_sym_line.json'))
kpoints = [kp.frac_coords for kp in sbs.kpoints]
labels_dict = {
k: sbs.labels_dict[k].frac_coords
for k in sbs.labels_dict
}
for kpt_line, labels_dict in zip([None, sbs.kpoints, kpoints],
[None, sbs.labels_dict, labels_dict]):
sbs_bzt = self.bz_bands.get_symm_bands(structure,
-5.25204548,
kpt_line=kpt_line,
labels_dict=labels_dict)
self.assertAlmostEqual(len(sbs_bzt.bands[Spin.up]), 20)
self.assertAlmostEqual(len(sbs_bzt.bands[Spin.up][1]), 143)
# def test_check_acc_bzt_bands(self):
# structure = loadfn(os.path.join(test_dir,'boltztrap/structure_mp-12103.json'))
# sbs = loadfn(os.path.join(test_dir,'boltztrap/dft_bs_sym_line.json'))
# sbs_bzt = self.bz_bands.get_symm_bands(structure,-5.25204548)
# corr,werr_vbm,werr_cbm,warn = BoltztrapAnalyzer.check_acc_bzt_bands(sbs_bzt,sbs)
# self.assertAlmostEqual(corr[2],9.16851750e-05)
# self.assertAlmostEqual(werr_vbm['K-H'],0.18260273521047862)
# self.assertAlmostEqual(werr_cbm['M-K'],0.071552669981356981)
# self.assertFalse(warn)
def test_get_complete_dos(self):
structure = loadfn(
os.path.join(test_dir, 'boltztrap/structure_mp-12103.json'))
cdos = self.bz_up.get_complete_dos(structure, self.bz_dw)
spins = list(cdos.densities.keys())
self.assertIn(Spin.down, spins)
self.assertIn(Spin.up, spins)
self.assertAlmostEqual(
cdos.get_spd_dos()[OrbitalType.p].densities[Spin.up][3134],
43.839230100999991)
self.assertAlmostEqual(
cdos.get_spd_dos()[OrbitalType.s].densities[Spin.down][716],
6.5383268000000001)
def test_extreme(self):
x = self.bz.get_extreme("seebeck")
self.assertEqual(x["best"]["carrier_type"], "n")
self.assertAlmostEqual(x["p"]["value"], 1255.365, 2)
self.assertEqual(x["n"]["isotropic"], True)
self.assertEqual(x["n"]["temperature"], 600)
x = self.bz.get_extreme("kappa",
maximize=False,
min_temp=400,
min_doping=1E20)
self.assertAlmostEqual(x["best"]["value"], 0.105, 2)
self.assertAlmostEqual(x["n"]["value"], 0.139, 2)
self.assertEqual(x["p"]["temperature"], 400)
self.assertEqual(x["n"]["isotropic"], False)
def test_to_from_dict(self):
btr_dict = self.btr.as_dict()
s = json.dumps(btr_dict)
self.assertIsNotNone(s)
self.assertIsNotNone(btr_dict['bs'])
class BoltztrapAnalyzerTest(unittest.TestCase):
def setUp(self):
self.bz = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/transp/"))
self.bz_bands = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/bands/"))
self.bz_up = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/dos_up/"), dos_spin=1)
self.bz_dw = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/dos_dw/"), dos_spin=-1)
self.bz_fermi = BoltztrapAnalyzer.from_files(
os.path.join(test_dir, "boltztrap/fermi/"))
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"rt") as f:
d = json.load(f)
self.bs = BandStructure.from_dict(d)
self.btr = BoltztrapRunner(self.bs, 1)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
def test_properties(self):
self.assertAlmostEqual(self.bz.gap, 1.6644932121620404, 4)
array = self.bz._cond[300][102]
self.assertAlmostEqual(array[0][0] / 1e19, 7.5756518, 4)
self.assertAlmostEqual(array[0][2], -11.14679)
self.assertAlmostEqual(array[1][0], -88.203286)
self.assertAlmostEqual(array[2][2], 1.7133249e+19)
array = self.bz._seebeck[300][22]
self.assertAlmostEqual(array[0][1], 6.4546074e-22)
self.assertAlmostEqual(array[1][1], -0.00032073711)
self.assertAlmostEqual(array[1][2], -2.9868424e-24)
self.assertAlmostEqual(array[2][2], -0.0003126543)
array = self.bz._kappa[500][300]
self.assertAlmostEqual(array[0][1], 0.00014524309)
self.assertAlmostEqual(array[1][1], 328834400000000.0)
self.assertAlmostEqual(array[1][2], 3.7758069e-05)
self.assertAlmostEqual(array[2][2], 193943750000000.0)
self.assertAlmostEqual(self.bz._hall[400][800][1][0][0], 9.5623749e-28)
self.assertAlmostEqual(self.bz._hall[400][68][1][2][2], 6.5106975e-10)
self.assertAlmostEqual(self.bz.doping['p'][3], 1e18)
self.assertAlmostEqual(self.bz.mu_doping['p'][300][2], 0.1553770018406)
self.assertAlmostEqual(self.bz.mu_doping['n'][300][-1],
1.6486017632924719, 4)
self.assertAlmostEqual(self.bz._cond_doping['n'][800][3][1][1] / 1e16,
1.5564085, 4)
self.assertAlmostEqual(self.bz._seebeck_doping['p'][600][2][0][
1] / 1e-23, 3.2860613, 4)
self.assertAlmostEqual(self.bz._carrier_conc[500][67], 38.22832002)
self.assertAlmostEqual(self.bz.vol, 612.97557323964838, 4)
self.assertAlmostEqual(self.bz.intrans["scissor"], 0.0, 1)
self.assertAlmostEqual(self.bz._hall_doping['n'][700][-1][2][2][2],
5.0136483e-26)
self.assertAlmostEqual(self.bz.dos.efermi, -0.0300005507057)
self.assertAlmostEqual(self.bz.dos.energies[0], -2.4497049391830448, 4)
self.assertAlmostEqual(self.bz.dos.energies[345],
-0.72708823447130944, 4)
self.assertAlmostEqual(self.bz.dos.energies[-1], 3.7569398770153524, 4)
self.assertAlmostEqual(self.bz.dos.densities[Spin.up][400], 118.70171)
self.assertAlmostEqual(self.bz.dos.densities[Spin.up][200], 179.58562)
self.assertAlmostEqual(self.bz.dos.densities[Spin.up][300], 289.43945)
self.assertAlmostEqual(self.bz_bands._bz_bands.shape, (1316, 20))
self.assertAlmostEqual(self.bz_bands._bz_kpoints.shape, (1316, 3))
self.assertAlmostEqual(self.bz_up._dos_partial['0']['pz'][2562],
0.023862958)
self.assertAlmostEqual(self.bz_dw._dos_partial['1']['px'][3120],
5.0192891)
self.assertAlmostEqual(self.bz_fermi.fermi_surface_data.shape,
(121, 121, 65))
self.assertAlmostEqual(self.bz_fermi.fermi_surface_data[21][79][19],
-1.8831911809439161, 5)
@unittest.skipIf(not fdint, "No FDINT")
def test_get_seebeck_eff_mass(self):
ref = [1.956090529381193, 2.0339311618566343, 1.1529383757896965]
ref2 = [4258.4072823354145, 4597.0351887125289, 4238.1262696392705]
sbk_mass_tens_mu = \
self.bz.get_seebeck_eff_mass(output='tensor', doping_levels=False,
temp=300)[3]
sbk_mass_tens_dop = \
self.bz.get_seebeck_eff_mass(output='tensor', doping_levels=True,
temp=300)['n'][2]
sbk_mass_avg_mu = \
self.bz.get_seebeck_eff_mass(output='average', doping_levels=False,
temp=300)[3]
sbk_mass_avg_dop = \
self.bz.get_seebeck_eff_mass(output='average', doping_levels=True,
temp=300)['n'][2]
for i in range(0, 3):
self.assertAlmostEqual(sbk_mass_tens_mu[i], ref2[i], 1)
self.assertAlmostEqual(sbk_mass_tens_dop[i], ref[i], 4)
self.assertAlmostEqual(sbk_mass_avg_mu, 4361.4744008038842, 1)
self.assertAlmostEqual(sbk_mass_avg_dop, 1.661553842105382, 4)
@unittest.skipIf(not fdint, "No FDINT")
def test_get_complexity_factor(self):
ref = [2.7658776815227828, 2.9826088215568403, 0.28881335881640308]
ref2 = [0.0112022048620205, 0.0036001049607186602,
0.0083028947173193028]
sbk_mass_tens_mu = \
self.bz.get_complexity_factor(output='tensor', doping_levels=False,
temp=300)[3]
sbk_mass_tens_dop = \
self.bz.get_complexity_factor(output='tensor', doping_levels=True,
temp=300)['n'][2]
sbk_mass_avg_mu = \
self.bz.get_complexity_factor(output='average', doping_levels=False,
temp=300)[3]
sbk_mass_avg_dop = \
self.bz.get_complexity_factor(output='average', doping_levels=True,
temp=300)['n'][2]
for i in range(0, 3):
self.assertAlmostEqual(sbk_mass_tens_mu[i], ref2[i], 4)
self.assertAlmostEqual(sbk_mass_tens_dop[i], ref[i], 4)
self.assertAlmostEqual(sbk_mass_avg_mu, 0.00628677029221, 4)
self.assertAlmostEqual(sbk_mass_avg_dop, 1.12322832119, 4)
def test_get_seebeck(self):
ref = [-768.99078999999995, -724.43919999999991, -686.84682999999973]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_seebeck()['n'][800][3][i],
ref[i])
self.assertAlmostEqual(
self.bz.get_seebeck(output='average')['p'][800][3], 697.608936667)
self.assertAlmostEqual(
self.bz.get_seebeck(output='average', doping_levels=False)[500][
520], 1266.7056)
self.assertAlmostEqual(
self.bz.get_seebeck(output='average', doping_levels=False)[300][65],
-36.2459389333) # TODO: this was originally "eigs"
def test_get_conductivity(self):
ref = [5.9043185000000022, 17.855599000000002, 26.462935000000002]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_conductivity()['p'][600][2][i],
ref[i])
self.assertAlmostEqual(
self.bz.get_conductivity(output='average')['n'][700][1],
1.58736609667)
self.assertAlmostEqual(
self.bz.get_conductivity(output='average', doping_levels=False)[
300][457], 2.87163566667)
self.assertAlmostEqual(
self.bz.get_conductivity(output='average', doping_levels=False,
# TODO: this was originally "eigs"
relaxation_time=1e-15)[200][63],
16573.0536667)
def test_get_power_factor(self):
ref = [6.2736602345523362, 17.900184232304138, 26.158282220458144]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_power_factor()['p'][200][2][i],
ref[i])
self.assertAlmostEqual(
self.bz.get_power_factor(output='average')['n'][600][4],
411.230962976)
self.assertAlmostEqual(
self.bz.get_power_factor(output='average', doping_levels=False,
relaxation_time=1e-15)[500][459],
6.59277148467)
self.assertAlmostEqual(
self.bz.get_power_factor(output='average', doping_levels=False)[
800][61], 2022.67064134) # TODO: this was originally "eigs"
def test_get_thermal_conductivity(self):
ref = [2.7719565628862623e-05, 0.00010048046886793946,
0.00015874549392499391]
for i in range(0, 3):
self.assertAlmostEqual(
self.bz.get_thermal_conductivity()['p'][300][2][i], ref[i])
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(output='average',
relaxation_time=1e-15)['n'][500][
0],
1.74466575612e-07)
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(output='average',
doping_levels=False)[800][874],
8.08066254813)
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(output='average',
doping_levels=False)[200][32],
# TODO: this was originally "eigs"
0.0738961845832)
self.assertAlmostEqual(
self.bz.get_thermal_conductivity(k_el=False, output='average',
doping_levels=False)[200][32],
0.19429052)
def test_get_zt(self):
ref = [0.097408810215, 0.29335112354, 0.614673998089]
for i in range(0, 3):
self.assertAlmostEqual(self.bz.get_zt()['n'][800][4][i], ref[i])
self.assertAlmostEqual(
self.bz.get_zt(output='average', kl=0.5)['p'][700][2],
0.0170001879916)
self.assertAlmostEqual(
self.bz.get_zt(output='average', doping_levels=False,
relaxation_time=1e-15)[300][240],
0.0041923533238348342)
eigs = self.bz.get_zt(output='eigs', doping_levels=False)[700][65]
ref_eigs = [0.082420053399668847, 0.29408035502671648,
0.40822061215079392]
for idx, val in enumerate(ref_eigs):
self.assertAlmostEqual(eigs[idx], val, 5)
def test_get_average_eff_mass(self):
ref = [0.76045816788363574, 0.96181142990667101, 2.9428428773308628]
for i in range(0, 3):
self.assertAlmostEqual(
self.bz.get_average_eff_mass()['p'][300][2][i], ref[i])
ref = [1.1295783824744523, 1.3898454041924351, 5.2459984671977935]
ref2 = [6.6648842712692078, 31.492540105738343, 37.986369302138954]
for i in range(0, 3):
self.assertAlmostEqual(
self.bz.get_average_eff_mass()['n'][600][1][i], ref[i])
self.assertAlmostEqual(
self.bz.get_average_eff_mass(doping_levels=False)[300][200][i],
ref2[i])
ref = [[9.61811430e-01, -8.25159596e-19, -4.70319444e-19],
[-8.25159596e-19, 2.94284288e+00, 3.00368916e-18],
[-4.70319444e-19, 3.00368916e-18, 7.60458168e-01]]
ref2 = [[2.79760445e+01, -2.39347589e-17, -1.36897140e-17],
[-2.39347589e-17, 8.55969097e+01, 8.74169648e-17],
[-1.36897140e-17, 8.74169648e-17, 2.21151980e+01]]
for i in range(0, 3):
for j in range(0, 3):
self.assertAlmostEqual(
self.bz.get_average_eff_mass(output='tensor')['p'][300][2][
i][j], ref[i][j])
self.assertAlmostEqual(
self.bz.get_average_eff_mass(output='tensor',
doping_levels=False)[300][500][
i][j], ref2[i][j])
self.assertAlmostEqual(
self.bz.get_average_eff_mass(output='average')['n'][300][2],
1.53769093989)
def test_get_carrier_concentration(self):
self.assertAlmostEqual(self.bz.get_carrier_concentration()[300][39] /
1e22, 6.4805156617179151, 4)
self.assertAlmostEqual(self.bz.get_carrier_concentration()[300][
693] / 1e15, -6.590800965604750, 4)
def test_get_hall_carrier_concentration(self):
self.assertAlmostEqual(self.bz.get_hall_carrier_concentration()[600][
120] / 1e21, 6.773394626767555, 4)
self.assertAlmostEqual(self.bz.get_hall_carrier_concentration()[500][
892] / 1e21, -9.136803845741777, 4)
def test_get_symm_bands(self):
structure = loadfn(
os.path.join(test_dir, 'boltztrap/structure_mp-12103.json'))
sbs = loadfn(os.path.join(test_dir, 'boltztrap/dft_bs_sym_line.json'))
kpoints = [kp.frac_coords for kp in sbs.kpoints]
labels_dict = {k: sbs.labels_dict[k].frac_coords for k in
sbs.labels_dict}
for kpt_line, labels_dict in zip([None, sbs.kpoints, kpoints],
[None, sbs.labels_dict, labels_dict]):
sbs_bzt = self.bz_bands.get_symm_bands(structure, -5.25204548,
kpt_line=kpt_line,
labels_dict=labels_dict)
self.assertAlmostEqual(len(sbs_bzt.bands[Spin.up]), 20)
self.assertAlmostEqual(len(sbs_bzt.bands[Spin.up][1]), 143)
# def test_check_acc_bzt_bands(self):
# structure = loadfn(os.path.join(test_dir,'boltztrap/structure_mp-12103.json'))
# sbs = loadfn(os.path.join(test_dir,'boltztrap/dft_bs_sym_line.json'))
# sbs_bzt = self.bz_bands.get_symm_bands(structure,-5.25204548)
# corr,werr_vbm,werr_cbm,warn = BoltztrapAnalyzer.check_acc_bzt_bands(sbs_bzt,sbs)
# self.assertAlmostEqual(corr[2],9.16851750e-05)
# self.assertAlmostEqual(werr_vbm['K-H'],0.18260273521047862)
# self.assertAlmostEqual(werr_cbm['M-K'],0.071552669981356981)
# self.assertFalse(warn)
def test_get_complete_dos(self):
structure = loadfn(
os.path.join(test_dir, 'boltztrap/structure_mp-12103.json'))
cdos = self.bz_up.get_complete_dos(structure, self.bz_dw)
spins = list(cdos.densities.keys())
self.assertIn(Spin.down, spins)
self.assertIn(Spin.up, spins)
self.assertAlmostEqual(
cdos.get_spd_dos()[OrbitalType.p].densities[Spin.up][3134],
43.839230100999991)
self.assertAlmostEqual(
cdos.get_spd_dos()[OrbitalType.s].densities[Spin.down][716],
6.5383268000000001)
def test_extreme(self):
x = self.bz.get_extreme("seebeck")
self.assertEqual(x["best"]["carrier_type"], "n")
self.assertAlmostEqual(x["p"]["value"], 1255.365, 2)
self.assertEqual(x["n"]["isotropic"], True)
self.assertEqual(x["n"]["temperature"], 600)
x = self.bz.get_extreme("kappa", maximize=False, min_temp=400,
min_doping=1E20)
self.assertAlmostEqual(x["best"]["value"], 0.105, 2)
self.assertAlmostEqual(x["n"]["value"], 0.139, 2)
self.assertEqual(x["p"]["temperature"], 400)
self.assertEqual(x["n"]["isotropic"], False)
def test_to_from_dict(self):
btr_dict = self.btr.as_dict()
s = json.dumps(btr_dict)
self.assertIsNotNone(s)
self.assertIsNotNone(btr_dict['bs'])
