PAOFLOW.transport.data#

Attributes#

`CalculationType`
`ConductFormula`
`Carriers`
`TransportDirection`
`SmearingType`
`FileFormat`

Classes#

`FileNamesData`
`HamiltonianData`
`KPointGridSettings`
`EnergySettings`
`SymmetryOutputOptions`
`IterationConvergenceSettings`
`AtomicProjectionOverlapSettings`
`AdvancedSettings`
`RuntimeData`
`ConductorData`
`CurrentSettings`

Functions#

build_conductor_data(**kwargs)

Build a ConductorData from a flat keyword argument mapping.

Module Contents#

PAOFLOW.transport.data.CalculationType[source]#

PAOFLOW.transport.data.ConductFormula[source]#

PAOFLOW.transport.data.Carriers[source]#

PAOFLOW.transport.data.TransportDirection[source]#

PAOFLOW.transport.data.SmearingType[source]#

PAOFLOW.transport.data.FileFormat[source]#

class PAOFLOW.transport.data.FileNamesData[source]#

work_dir: str = './'[source]#

output_dir: str = './'[source]#

prefix: str = ''[source]#

postfix: str = ''[source]#

datafile_sgm: str = ''[source]#

datafile_L_sgm: str = ''[source]#

datafile_C_sgm: str = ''[source]#

datafile_R_sgm: str = ''[source]#

class PAOFLOW.transport.data.HamiltonianData[source]#

H00_C: dict[str, Any] | None = None[source]#

H_CR: dict[str, Any] | None = None[source]#

H_CL: dict[str, Any] | None = None[source]#

H_LC: dict[str, Any] | None = None[source]#

H00_L: dict[str, Any] | None = None[source]#

H01_L: dict[str, Any] | None = None[source]#

H00_R: dict[str, Any] | None = None[source]#

H01_R: dict[str, Any] | None = None[source]#

class PAOFLOW.transport.data.KPointGridSettings[source]#

nk: list[int] = [0, 0][source]#

s: list[int] = [0, 0][source]#

nkpts_par: int = 1[source]#

nrtot_par: int = 1[source]#

class PAOFLOW.transport.data.EnergySettings[source]#

emin: float = -10.0[source]#

emax: float = 10.0[source]#

ne: int = 1000[source]#

ne_buffer: int = 1[source]#

delta: float = 1e-05[source]#

smearing_type: SmearingType = 'lorentzian'[source]#

delta_ratio: float = 0.005[source]#

xmax: float = 25.0[source]#

energy_step: float = 0.001[source]#

nx_smear: int = 20000[source]#

class PAOFLOW.transport.data.SymmetryOutputOptions[source]#

use_sym: bool = True[source]#

write_kdata: bool = False[source]#

write_lead_sgm: bool = False[source]#

write_gf: bool = False[source]#

do_eigenchannels: bool = False[source]#

neigchnx: int = 200000[source]#

do_eigplot: bool = False[source]#

ie_eigplot: int = 0[source]#

ik_eigplot: int = 0[source]#

class PAOFLOW.transport.data.IterationConvergenceSettings[source]#

nprint: int = 20[source]#

niterx: int = 200[source]#

nfailx: int = 5[source]#

transfer_thr: float = 1e-07[source]#

class PAOFLOW.transport.data.AtomicProjectionOverlapSettings[source]#

do_overlap_transformation: bool = False[source]#

class PAOFLOW.transport.data.AdvancedSettings[source]#

debug: bool = False[source]#

ispin: int = 0[source]#

surface: bool = False[source]#

efermi_bulk: float = 0.0[source]#

lhave_corr: bool = False[source]#

ldynam_corr: bool = False[source]#

leads_are_identical: bool = True[source]#

class PAOFLOW.transport.data.RuntimeData[source]#

nproc: int[source]#

prefix: str[source]#

work_dir: str[source]#

nk_par: list[int][source]#

s_par: list[int][source]#

nk_par3d: numpy.ndarray[source]#

s_par3d: numpy.ndarray[source]#

nr_par3d: numpy.ndarray[source]#

vkpt_par3D: numpy.ndarray[source]#

wk_par: numpy.ndarray[source]#

ivr_par3D: numpy.ndarray[source]#

wr_par: numpy.ndarray[source]#

nkpts_par: int[source]#

nrtot_par: int[source]#

class PAOFLOW.transport.data.ConductorData[source]#

file_names: FileNamesData[source]#

hamiltonian: HamiltonianData[source]#

kpoint_grid: KPointGridSettings[source]#

energy: EnergySettings[source]#

symmetry: SymmetryOutputOptions[source]#

iteration: IterationConvergenceSettings[source]#

atomic_proj: AtomicProjectionOverlapSettings[source]#

advanced: AdvancedSettings[source]#

dimL: int = 0[source]#

dimR: int = 0[source]#

dimC: int = 0[source]#

transport_direction: TransportDirection = 'x'[source]#

calculation_type: CalculationType = 'conductor'[source]#

conduct_formula: ConductFormula = 'landauer'[source]#

carriers: Carriers = 'electrons'[source]#

shift_L: float = 0.0[source]#

shift_C: float = 0.0[source]#

shift_R: float = 0.0[source]#

shift_corr: float = 0.0[source]#

set_runtime_data(runtime)[source]#

get_runtime_data()[source]#

property hamiltonian_tags: dict[str, dict[str, str]][source]#

class PAOFLOW.transport.data.CurrentSettings[source]#

filein: str[source]#

fileout: str[source]#

Vmin: float[source]#

Vmax: float[source]#

nV: int[source]#

sigma: float[source]#

mu_L: float[source]#

mu_R: float[source]#

PAOFLOW.transport.data.build_conductor_data(**kwargs)[source]#

Build a ConductorData from a flat keyword argument mapping.

Distributes flat kwargs into nested sub-dataclass fields. Raises ValueError for any unrecognised keyword arguments.