PAOFLOW.transport.conductor_steps

Classes

ConductorStepState

State container for staged conductor block construction.

Functions

build_conductor_input_values(*, dimC[, dimL, dimR, ...])	Build ConductorData constructor inputs from direct arguments.
prepare_conductor_step_state(*, data_controller, ...)	Create staged conductor state with validated data and runtime metadata.
build_conductor_blocks(*, state, data_controller)	Build Hamiltonian blocks for staged conductor computations.

Module Contents

class PAOFLOW.transport.conductor_steps.ConductorStepState

State container for staged conductor block construction.

Variables:

• data (ConductorData) – Validated conductor input model and runtime metadata.

• memory_tracker (MemoryTracker) – Memory profiler used by conductor preparation and setup stages.

• blc_blocks (dict[str, Any] or None, optional) – Hamiltonian and coupling block operators after build_conductor_blocks.

data: PAOFLOW.transport.data.ConductorData

memory_tracker: PAOFLOW.transport.utils.memusage.MemoryTracker

blc_blocks: dict[str, Any] | None = None

PAOFLOW.transport.conductor_steps.build_conductor_input_values(*, dimC, dimL=None, dimR=None, formula='landauer', transport_direction='x', calculation_type='bulk', carriers='electrons', work_dir='./', output_dir='./', postfix='', **kwargs)

Build ConductorData constructor inputs from direct arguments.

Energy-grid parameters (emin, emax, ne, delta, nk) are not accepted here. Pass them through kwargs when assembling inputs for a full-grid calculation, or rely on the defaults defined in EnergySettings.

Parameters:

• dimC (int) – Conductor block dimension.

• dimL (int or None, optional) – Left lead block dimension for non-bulk calculations.

• dimR (int or None, optional) – Right lead block dimension for non-bulk calculations.

• formula (str, optional) – Conductance formula identifier.

• transport_direction ({'x', 'y', 'z'}, optional) – Transport direction.

• calculation_type (str, optional) – Calculation mode: 'bulk' or 'conductor'.

• carriers (str, optional) – Carrier type (for example 'electrons' or 'phonons').

• work_dir (str, optional) – Working directory for transport assets.

• output_dir (str, optional) – Output directory for generated files.

• postfix (str, optional) – Output postfix appended to default file names.

• **kwargs (Any) – Additional optional ConductorData fields, including energy-grid parameters when assembling a full calculation input.

Returns:

Keyword arguments ready for build_conductor_data(**input_values).

Return type:

dict[str, Any]

PAOFLOW.transport.conductor_steps.prepare_conductor_step_state(*, data_controller, input_values)

Create staged conductor state with validated data and runtime metadata.

Parameters:

• data_controller (DataController) – Shared data controller used by transport preparation.

• input_values (dict[str, Any]) – Flat keyword arguments passed to build_conductor_data.

Returns:

Prepared state containing validated conductor input and an initialized memory tracker.

Return type:

ConductorStepState

Notes

This routine mutates transport-related runtime containers through prepare_conductor_data as part of the existing preparation flow.

PAOFLOW.transport.conductor_steps.build_conductor_blocks(*, state, data_controller)

Build Hamiltonian blocks for staged conductor computations.

Parameters:

• state (ConductorStepState) – Staged conductor state returned by prepare_conductor_step_state.

• data_controller (DataController) – Shared data controller used by Hamiltonian setup routines.

Returns:

Block-operator mapping used by conductor self-energy and Green-function calculations.

Return type:

dict[str, Any]

Notes

Updates state.blc_blocks with the returned operator dictionary.