class FermiDosTest(unittest.TestCase):
def setUp(self):
with open(os.path.join(test_dir, "complete_dos.json"), "r") as f:
self.dos = CompleteDos.from_dict(json.load(f))
self.dos = FermiDos(self.dos)
def test_doping_fermi(self):
T = 300
fermi0 = self.dos.efermi
frange = [fermi0 - 0.5, fermi0, fermi0 + 2.0, fermi0 + 2.2]
dopings = [self.dos.get_doping(fermi=f, T=T) for f in frange]
ref_dopings = [3.48077e+21, 1.9235e+18, -2.6909e+16, -4.8723e+19]
for i, c_ref in enumerate(ref_dopings):
self.assertLessEqual(abs(dopings[i] / c_ref - 1.0), 0.01)
calc_fermis = [self.dos.get_fermi(c=c, T=T) for c in ref_dopings]
for j, f_ref in enumerate(frange):
self.assertAlmostEqual(calc_fermis[j], f_ref, 4)
sci_dos = FermiDos(self.dos, bandgap=3.0)
for i, c_ref in enumerate(ref_dopings):
if c_ref < 0:
self.assertAlmostEqual(
sci_dos.get_fermi(c_ref, T=T) - frange[i], 0.47, places=2)
else:
self.assertAlmostEqual(
sci_dos.get_fermi(c_ref, T=T) - frange[i], -0.47, places=2)
self.assertAlmostEqual(sci_dos.get_fermi_interextrapolated(-1e26, 300),
7.5108, 4)
self.assertAlmostEqual(sci_dos.get_fermi_interextrapolated(1e26, 300),
-1.6884, 4)
self.assertAlmostEqual(sci_dos.get_fermi_interextrapolated(0.0, 300),
3.2382, 4)
class FermiDosTest(unittest.TestCase):
def setUp(self):
with open(os.path.join(test_dir, "complete_dos.json"), "r") as f:
self.dos = CompleteDos.from_dict(json.load(f))
self.dos = FermiDos(self.dos)
def test_doping_fermi(self):
T = 300
fermi0 = self.dos.efermi
frange = [fermi0 - 0.5, fermi0, fermi0 + 2.0, fermi0 + 2.2]
dopings = [self.dos.get_doping(fermi=f, T=T) for f in frange]
ref_dopings = [3.48077e+21, 1.9235e+18, -2.6909e+16, -4.8723e+19]
for i, c_ref in enumerate(ref_dopings):
self.assertLessEqual(abs(dopings[i] / c_ref - 1.0), 0.01)
calc_fermis = [self.dos.get_fermi(c=c, T=T) for c in ref_dopings]
for j, f_ref in enumerate(frange):
self.assertAlmostEqual(calc_fermis[j], f_ref, 4)
sci_dos = FermiDos(self.dos, bandgap=3.0)
for i, c_ref in enumerate(ref_dopings):
if c_ref < 0:
self.assertAlmostEqual(sci_dos.get_fermi(c_ref, T=T) -
frange[i],
0.47,
places=2)
else:
self.assertAlmostEqual(sci_dos.get_fermi(c_ref, T=T) -
frange[i],
-0.47,
places=2)
class FermiDosTest(unittest.TestCase):
def setUp(self):
with open(
os.path.join(PymatgenTest.TEST_FILES_DIR, "complete_dos.json"),
"r") as f:
self.dos = CompleteDos.from_dict(json.load(f))
self.dos = FermiDos(self.dos)
def test_doping_fermi(self):
T = 300
fermi0 = self.dos.efermi
frange = [fermi0 - 0.5, fermi0, fermi0 + 2.0, fermi0 + 2.2]
dopings = [
self.dos.get_doping(fermi_level=f, temperature=T) for f in frange
]
ref_dopings = [3.48077e21, 1.9235e18, -2.6909e16, -4.8723e19]
for i, c_ref in enumerate(ref_dopings):
self.assertLessEqual(abs(dopings[i] / c_ref - 1.0), 0.01)
calc_fermis = [
self.dos.get_fermi(concentration=c, temperature=T)
for c in ref_dopings
]
for j, f_ref in enumerate(frange):
self.assertAlmostEqual(calc_fermis[j], f_ref, 4)
sci_dos = FermiDos(self.dos, bandgap=3.0)
self.assertEqual(sci_dos.get_gap(), 3.0)
old_cbm, old_vbm = self.dos.get_cbm_vbm()
old_gap = old_cbm - old_vbm
new_cbm, new_vbm = sci_dos.get_cbm_vbm()
self.assertAlmostEqual(new_cbm - old_cbm, (3.0 - old_gap) / 2.0)
self.assertAlmostEqual(old_vbm - new_vbm, (3.0 - old_gap) / 2.0)
for i, c_ref in enumerate(ref_dopings):
if c_ref < 0:
self.assertAlmostEqual(
sci_dos.get_fermi(c_ref, temperature=T) - frange[i],
0.47,
places=2)
else:
self.assertAlmostEqual(
sci_dos.get_fermi(c_ref, temperature=T) - frange[i],
-0.47,
places=2)
self.assertAlmostEqual(sci_dos.get_fermi_interextrapolated(-1e26, 300),
7.5108, 4)
self.assertAlmostEqual(sci_dos.get_fermi_interextrapolated(1e26, 300),
-1.4182, 4)
self.assertAlmostEqual(sci_dos.get_fermi_interextrapolated(0.0, 300),
2.5226, 4)