def perfect_character():
return EdgeCharacter(hob_bottom_e=-0.1,
lub_top_e=1.1,
vbm=0.0,
cbm=1.0,
vbm_orbitals={"Mn": [0.5, 0.6]},
cbm_orbitals={"O": [0.7, 0.8]})
def acceptor_phs_character():
return EdgeCharacter(vbm_participation_ratio=0.1,
cbm_participation_ratio=0.2,
hob_bottom_e=-0.2,
lub_top_e=0.1,
vbm=None,
cbm=None,
vbm_orbitals={"Mn": [0.5, 0.6]},
cbm_orbitals={"Mn": [0.7, 0.8]})
def no_in_gap_character():
return EdgeCharacter(vbm_participation_ratio=0.1,
cbm_participation_ratio=0.2,
hob_bottom_e=-0.1,
lub_top_e=1.1,
vbm=0.0,
cbm=1.0,
vbm_orbitals={"Mn": [0.5, 0.6]},
cbm_orbitals={"O": [0.7, 0.8]})
def edge_characters():
edge_character = EdgeCharacter(vbm_participation_ratio=0.1,
cbm_participation_ratio=0.2,
hob_bottom_e=0.3,
lub_top_e=0.4,
vbm=0.5,
cbm=0.6,
vbm_orbitals={"Mn": [0.5, 0.6]},
cbm_orbitals={"Mn": [0.7, 0.8]})
return EdgeCharacters([edge_character])
def in_gap_state_character():
return EdgeCharacter(vbm_participation_ratio=0.5,
cbm_participation_ratio=0.5,
hob_bottom_e=0.4,
lub_top_e=0.6,
vbm=0.45,
cbm=0.55,
vbm_orbitals={
"Mn": [0.3, 0.2],
"O": [0.3, 0.1]
},
cbm_orbitals={
"Mn": [0.3, 0.2],
"O": [0.4, 0.2]
})
def edge_characters(self):
chars = []
for spin, eigenvalues in self.eigenvalues.items():
if spin == Spin.up:
vbm_band_idx = int(round((self.nelect + self.mag) / 2)) - 1
else:
vbm_band_idx = int(round((self.nelect - self.mag) / 2)) - 1
cbm_band_idx = vbm_band_idx + 1
vbm = np.amax(eigenvalues[:, vbm_band_idx], axis=0)
vbm_kpt_idx = np.argwhere(eigenvalues[:,
vbm_band_idx] == vbm)[0][0]
hob_bottom_e = np.amin(eigenvalues[:, vbm_band_idx], axis=0)
cbm = np.amin(eigenvalues[:, cbm_band_idx], axis=0)
cbm_kpt_idx = np.argwhere(eigenvalues[:,
cbm_band_idx] == cbm)[0][0]
lub_top_e = np.amax(eigenvalues[:, cbm_band_idx], axis=0)
vbm_character = calc_orbital_character(self.orbs, self.structure,
spin, vbm_kpt_idx,
vbm_band_idx)
cbm_character = calc_orbital_character(self.orbs, self.structure,
spin, cbm_kpt_idx,
cbm_band_idx)
if self.neighboring_atom_indices:
vbm_participation_ratio = calc_participation_ratio(
self.orbs, spin, vbm_kpt_idx, vbm_band_idx,
self.neighboring_atom_indices)
cbm_participation_ratio = calc_participation_ratio(
self.orbs, spin, cbm_kpt_idx, cbm_band_idx,
self.neighboring_atom_indices)
else:
vbm_participation_ratio = None
cbm_participation_ratio = None
chars.append(
EdgeCharacter(hob_bottom_e, lub_top_e, vbm, cbm, vbm_character,
cbm_character, vbm_participation_ratio,
cbm_participation_ratio))
return EdgeCharacters(chars)