Output

Options for the output of quatrex calculations.

device_currents#

device_currents: bool = True

Whether to save the device currents.

This will output both the spectral device current between transport cells computed from the lesser Green's function and, if configured, the Meir-Wingreen device current.

potential#

potential: bool = False

Whether to save the potential.

electron_ldos#

electron_ldos: bool = False

Whether to save the spectral electron local density of states (LDOS).

This will output an energy and orbital resolved LDOS computed from the retarded Green's function.

electron_density#

electron_density: bool = False

Whether to save the electron density.

This will output the energy-resolved electron density computed from the lesser Green's function.

hole_density#

hole_density: bool = False

Whether to save the hole density.

This will output the energy-resolved hole density computed from the greater Green's function.

polarization_density#

polarization_density: bool = False

Whether to save the polarization density.

This will output the energy-resolved polarization densities computed from the lesser and greater polarizations.

coulomb_screening_density#

coulomb_screening_density: bool = False

Whether to save the Coulomb screening density.

This will output the energy-resolved Coulomb screening densities computed from the lesser and greater screened Coulomb interactions.

self_energy_density#

self_energy_density: bool = False

Whether to save the self-energy density.

This will output the energy-resolved self-energy densities computed from the lesser, greater, and retarded self-energies.

profiling_path#

profiling_path: Path | None = None

The file to save the timing results to.

The timing results are saved in the format specified by profiling_save_format.

If save_profiling_results is True, and the profiling_path is not set, the file name is inferred from the SLURM output file if running in a SLURM context. Otherwise, the default name quatrex_times.out is used.

save_profiling_results#

save_profiling_results: bool = False

Whether to save the timing results to a file.

profiling_save_format#

profiling_save_format: Literal['pickle', 'json'] = 'json'

The format to save the timing results in.

The timing results are saved in either pickle or json format. The default is json. pickle-serialized files will contain a dictionary with the timing results.