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), 2.9071, 4)
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)
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)
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)
def featurize(self, dos, bandgap=None):
"""
Args:
dos (pymatgen Dos, CompleteDos or FermiDos):
bandgap (float): for example the experimentally measured band gap
or one that is calculated via more accurate methods than the
one used to generate dos. dos will be scissored to have the
same electronic band gap as bandgap.
Returns ([float]): features are fermi levels in eV at the given
concentrations and temperature + eref in eV if return_eref
"""
dos = FermiDos(dos, bandgap=bandgap)
feats = []
eref = 0.0
for c in self.dopings:
fermi = dos.get_fermi(concentration=c,
temperature=self.T,
nstep=50)
if isinstance(self.eref, str):
if self.eref == "dos_fermi":
eref = dos.efermi
elif self.eref in ["midgap", "vbm", "cbm"]:
ecbm, evbm = dos.get_cbm_vbm()
if self.eref == "midgap":
eref = (evbm + ecbm) / 2.0
elif self.eref == "vbm":
eref = evbm
elif self.eref == "cbm":
eref = ecbm
elif self.eref == "band center":
eref = self.BC.featurize(dos.structure.composition)[0]
else:
raise ValueError('Unsupported "eref": {}'.format(
self.eref))
else:
eref = self.eref
if not self.return_eref:
fermi -= eref
feats.append(fermi)
if self.return_eref:
feats.append(eref)
return feats
def featurize(self, dos, bandgap=None):
"""
Args:
dos (pymatgen Dos, CompleteDos or FermiDos):
bandgap (float): for example the experimentally measured band gap
or one that is calculated via more accurate methods than the
one used to generate dos. dos will be scissored to have the
same electronic band gap as bandgap.
Returns ([float]): features are fermi levels in eV at the given
concentrations and temperature + eref in eV if return_eref
"""
dos = FermiDos(dos, bandgap=bandgap)
feats = []
eref = 0.0
for c in self.dopings:
fermi = dos.get_fermi(c=c, T=self.T, nstep=50)
if isinstance(self.eref, str):
if self.eref == "dos_fermi":
eref = dos.efermi
elif self.eref in ["midgap", "vbm", "cbm"]:
ecbm, evbm = dos.get_cbm_vbm()
if self.eref == "midgap":
eref = (evbm + ecbm) / 2.0
elif self.eref == "vbm":
eref = evbm
elif self.eref == "cbm":
eref = ecbm
elif self.eref == "band center":
eref = self.BC.featurize(dos.structure.composition)[0]
else:
raise ValueError('Unsupported "eref": {}'.format(self.eref))
else:
eref = self.eref
if not self.return_eref:
fermi -= eref
feats.append(fermi)
if self.return_eref:
feats.append(eref)
return feats
