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tests/electronic_structure/test_dos.py

Lines changed: 6 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@
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from pymatgen.core import Element, Structure
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from pymatgen.electronic_structure.core import Orbital, OrbitalType, Spin
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from pymatgen.electronic_structure.dos import DOS, CompleteDos, FermiDos, LobsterCompleteDos, Dos
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from pymatgen.electronic_structure.dos import DOS, CompleteDos, Dos, FermiDos, LobsterCompleteDos
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from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
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TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/dos"
@@ -112,12 +112,15 @@ def test_get_vbm_cbm_doping(self):
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},
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efermi=0.8,
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)
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fermi_dos = FermiDos(dos, structure=self.dos.structure,)
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fermi_dos = FermiDos(
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dos,
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structure=self.dos.structure,
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)
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assert fermi_dos.get_cbm_vbm() == (1.5, 0.5)
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assert np.isclose(
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fermi_dos.get_doping(fermi_level=1.0, temperature=300),
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-1385561583858093.5, # <0 because e doping; greater DOS in CBM than VBM here, and efermi set to mid-gap
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rtol=1e-3
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rtol=1e-3,
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)
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