Overview

SCSPConfig

Name	Type	Default
min_iterations	PositiveInt	1
max_iterations	PositiveInt	100
convergence_tol	PositiveFloat	1e-05
mixing_factor	PositiveFloat	0.1

QTBMConfig

Name	Type	Default
max_batch_size	PositiveInt	10

SCBAConfig

Name	Type	Default
min_iterations	PositiveInt	1
max_iterations	PositiveInt	100
convergence_tol	PositiveFloat	1e-05
mixing_factor	PositiveFloat	0.1
output_interval	PositiveInt	1
coulomb_screening	bool	False
photon	bool	False
phonon	bool	False
symmetric	bool	False
align_self_energy_to_complex_axes	bool	True

PoissonConfig

Name	Type	Default
model	Literal['point-charge', 'orbital']	'point-charge'
max_iterations	PositiveInt	100
convergence_tol	PositiveFloat	1e-05
mixing_factor	PositiveFloat	0.1
rho_shift	NonNegativeFloat	1e-08
cg_tol	PositiveFloat	1e-05
cg_max_iter	PositiveInt	100
num_orbitals_per_atom	dict[str, int]	-

MemoizerConfig

Name	Type	Default
mode	Literal['auto', 'force', 'force-after-first', 'off']	'auto'
num_ref_iterations	PositiveInt	2
relative_tol	PositiveFloat	0.2
absolute_tol	PositiveFloat	1e-06
warning_threshold	PositiveFloat	0.1
agreement_threshold	float	0.999

SolverConfig

Name	Type	Default
algorithm	Literal['rgf', 'inv']	'rgf'
max_batch_size	PositiveInt	100
compute_current	bool	False
direct_solver	Literal['superlu', 'mumps', 'cudss']	'superlu'

OBCConfig

Name	Type	Default
algorithm	Literal['sancho-rubio', 'spectral']	'spectral'
nevp_solver	Literal['beyn', 'full']	'beyn'
block_sections	PositiveInt	1
min_decay	PositiveFloat	0.001
max_decay	PositiveFloat or None	None
num_ref_iterations	PositiveInt	2
min_propagation	PositiveFloat	0.01
residual_tolerance	PositiveFloat	0.001
residual_normalization	bool	True
warning_threshold	PositiveFloat	0.1
eta_decay	PositiveFloat	1e-12
max_iterations	PositiveInt	100
convergence_tol	PositiveFloat	1e-06
r_o	PositiveFloat	10.0
r_i	PositiveFloat	0.8
m_0	PositiveInt	10
num_quad_points	PositiveInt	20
memoizer	MemoizerConfig	-

LyapunovConfig

Name	Type	Default
algorithm	Literal['spectral', 'doubling']	'spectral'
reduce_sparsity	bool	True
assume_constant_sparsity	bool	False
max_iterations	PositiveInt	100
relative_tol	PositiveFloat	0.0001
absolute_tol	PositiveFloat	1e-08
num_ref_iterations	PositiveInt	2
memoizer	MemoizerConfig	-

ElectronConfig

Name	Type	Default
solver	SolverConfig	-
obc	OBCConfig	-
lyapunov	LyapunovConfig	-
eta_obc	NonNegativeFloat	0
eta	NonNegativeFloat	1e-12
fermi_level	float or None	None
conduction_band_edge	float or None	None
valence_band_edge	float or None	None
left_fermi_level	float or None	None
right_fermi_level	float or None	None
band_edge_tracking	Literal['dos-peaks', 'eigenvalues'] or None	None
temperature	PositiveFloat	300.0
left_temperature	PositiveFloat or None	None
right_temperature	PositiveFloat or None	None
energy_window_min	float or None	None
energy_window_max	float or None	None
energy_window_num	PositiveInt or None	None
energy_window_num_per_rank	PositiveInt or None	None
flatband	bool or None	None
dos_peak_limit	PositiveFloat	100.0
filtering_iteration_limit	PositiveInt	1

CoulombScreeningConfig

Name	Type	Default
interaction_cutoff	PositiveFloat	10.0
solver	SolverConfig	-
obc	OBCConfig	-
lyapunov	LyapunovConfig	-
temperature	PositiveFloat	300.0
epsilon_r	PositiveFloat	1.0
left_temperature	PositiveFloat or None	None
right_temperature	PositiveFloat or None	None
num_connected_blocks	Literal['auto'] or PositiveInt	'auto'
dos_peak_limit	PositiveFloat	100.0
filtering_iteration_limit	PositiveInt	1
align_polarization_to_complex_axes	bool	True
include_energy_renormalization	Literal['self-energy', 'polarization', 'both']	'self-energy'
apply_hilbert_correction	bool	False

PhotonConfig

Name	Type	Default
interaction_cutoff	PositiveFloat	10.0
solver	SolverConfig	-
obc	OBCConfig	-
lyapunov	LyapunovConfig	-

PhononConfig

Name	Type	Default
interaction_cutoff	PositiveFloat	10.0
solver	SolverConfig	-
obc	OBCConfig	-
lyapunov	LyapunovConfig	-
model	Literal['pseudo-scattering', 'negf']	'pseudo-scattering'
phonon_energy	NonNegativeFloat or None	None
deformation_potential	NonNegativeFloat or None	None
temperature	PositiveFloat	300.0

OutputConfig

Name	Type	Default
contact_currents	bool	True
device_currents	bool	True
potential	bool	False
electron_ldos	bool	False
electron_density	bool	False
hole_density	bool	False
polarization_density	bool	False
coulomb_screening_density	bool	False
self_energy_density	bool	False
profiling_path	Path or None	None
save_profiling_results	bool	False
profiling_save_format	Literal['pickle', 'json']	'json'

ContactConfig

Name	Type	Default
fermi_level	float	-
name	str	-
type	Literal['ohmic']	'ohmic'
origin	tuple[float, float, float]	(0.0, 0.0, 0.0)
lattice_vectors	list[list[float]]	-
direction	Literal['a', 'b', 'c']	-

DeviceConfig

Name	Type	Default
construct_from_unit_cell	bool	False
neighbor_cell_cutoff	tuple[NonNegativeInt, NonNegativeInt, NonNegativeInt] or None	None
num_transport_cells	PositiveInt	1
transport_direction	Literal['x', 'y', 'z']	-
block_size	PositiveInt or list[PositiveInt] or None	None
contacts	list[ContactConfig]	-
num_orbitals_per_atom	dict[str, int]	{'X': 1}
kpoint_grid	tuple[PositiveInt, PositiveInt, PositiveInt]	(1, 1, 1)
kpoint_shift	tuple[float, float, float]	(0.0, 0.0, 0.0)
orthogonal_basis	bool	True

LyapunovComputeConfig

Name	Type	Default
eig_compute_location	Literal['numpy', 'cupy', 'nvmath']	'numpy'
use_pinned_memory	bool	True

NEVPConfig

Name	Type	Default
eig_compute_location	Literal['numpy', 'cupy', 'nvmath']	'numpy'
project_compute_location	Literal['numpy', 'cupy']	'numpy'
use_pinned_memory	bool	True
use_qr	bool	False
contour_batch_size	PositiveInt or None	None
num_threads_contour	PositiveInt	1024
reduce_sparsity	bool	False

BandEdgeConfig

Name	Type	Default
use_eigvalsh	bool	True
eigvalsh_compute_location	Literal['numpy', 'cupy']	'numpy'
use_pinned_memory	bool	True
block_sections	PositiveInt	1

ConvolveConfig

Name	Type	Default
batch_size	PositiveInt or None	None

CommConfig

Name	Type	Default
block_comm_size	PositiveInt	1
block_all_to_all	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
block_all_gather	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
block_all_reduce	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
block_bcast	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
stack_all_to_all	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
stack_all_gather	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
stack_all_reduce	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
stack_bcast	Literal['host_mpi', 'device_mpi', 'nccl'] or None	None
block_comm_config	dict[str, str]	{}
stack_comm_config	dict[str, str]	{}

ComputeConfig

Name	Type	Default
dsdbsparse_type	DSDBSparse	DSDBCOO
numba_threading_layer	Literal['workqueue', 'omp', 'tbb']	'workqueue'
threadpool_api	Literal['blas', 'openmp', 'tbb'] or None	None
numba_num_threads	PositiveInt or None	None
blas_num_threads	PositiveInt or Literal['sequential_blas_under_openmp'] or None	None
convolve	ConvolveConfig	-
nevp	NEVPConfig	-
lyapunov	LyapunovComputeConfig	-
band_edge	BandEdgeConfig	-
comm	CommConfig	-

QuatrexConfig

Name	Type	Default
device	DeviceConfig	-
formalism	Literal['wf', 'negf']	-
scsp	SCSPConfig	-
scba	SCBAConfig	-
qtbm	QTBMConfig	-
poisson	PoissonConfig	-
electron	ElectronConfig	-
phonon	PhononConfig or None	None
coulomb_screening	CoulombScreeningConfig or None	None
photon	PhotonConfig or None	None
config_dir	Path	-
simulation_dir	Path	-
input_dir	Path or None	None
output_dir	Path or None	None
outputs	OutputConfig	-
compute	ComputeConfig	-