Electron
Options for the electronic subsystem solver.
solver
obc
lyapunov
eta_obc
eta_obc: NonNegativeFloat = 0
eta
eta: NonNegativeFloat = 1e-12
fermi_level
fermi_level: float | None = None
conduction_band_edge
conduction_band_edge: float | None = None
valence_band_edge
valence_band_edge: float | None = None
left_fermi_level
left_fermi_level: float | None = None
right_fermi_level
right_fermi_level: float | None = None
band_edge_tracking
band_edge_tracking: Literal['dos-peaks', 'eigenvalues'] | None = None
temperature
temperature: PositiveFloat = 300.0
left_temperature
left_temperature: PositiveFloat | None = None
right_temperature
right_temperature: PositiveFloat | None = None
energy_window_min
energy_window_min: float | None = None
energy_window_max
energy_window_max: float | None = None
energy_window_num
energy_window_num: PositiveInt | None = None
energy_window_num_per_rank
energy_window_num_per_rank: PositiveInt | None = None
flatband
flatband: bool | None = None
dos_peak_limit
dos_peak_limit: PositiveFloat = 100.0
filtering_iteration_limit
filtering_iteration_limit: PositiveInt = 1