PAOFLOW.transport.workspace.prepare_data#

Functions#

prepare_conductor_data(data, data_controller)

Prepare core conductor runtime data from an already validated input model.

prepare_smearing(data, memory_tracker)

Initialize smearing data and register it with the memory tracker.

prepare_kpoints(data, memory_tracker)

Prepare k-point data structure and register with the memory tracker.

prepare_hamiltonian_system(data, memory_tracker)

Prepare Hamiltonian system data and register memory usage.

prepare_hamiltonian_blocks_and_leads(data, ham_sys, ...)

Initialize Hamiltonian blocks and check if leads are identical.

prepare_workspace(data, memory_tracker)

Allocate workspace arrays and register memory usage.

prepare_conductor_runtime(data, data_controller, ...)

Prepare all runtime objects required to execute conductor transport.

Module Contents#

PAOFLOW.transport.workspace.prepare_data.prepare_conductor_data(data, data_controller)[source]#

Prepare core conductor runtime data from an already validated input model.

Parameters:

  • data (ConductorData) – Conductor input model with validated static fields.

  • data_controller (DataController) – Shared PAOFLOW data store used to load atomic projections.

Returns:

The same data instance with runtime fields initialized.

Return type:

ConductorData

PAOFLOW.transport.workspace.prepare_data.prepare_smearing(data, memory_tracker)[source]#

Initialize smearing data and register it with the memory tracker.

Parameters:

memory_tracker (MemoryTracker) – Tracker to record memory usage.

Returns:

smearing_data – Initialized smearing data object.

Return type:

SmearingData

PAOFLOW.transport.workspace.prepare_data.prepare_kpoints(data, memory_tracker)[source]#

Prepare k-point data structure and register with the memory tracker.

Parameters:

  • data (ConductorData) – Conductor input data object with runtime values set.

  • memory_tracker (MemoryTracker) – Tracker to record memory usage.

Returns:

kpoints_data – Prepared k-points data object.

Return type:

KpointsData

PAOFLOW.transport.workspace.prepare_data.prepare_hamiltonian_system(data, memory_tracker)[source]#

Prepare Hamiltonian system data and register memory usage.

Parameters:

  • data (ConductorData) – Conductor input data object with dimensions.

  • memory_tracker (MemoryTracker) – Tracker to record memory usage.

Returns:

ham_sys – Prepared Hamiltonian system object.

Return type:

HamiltonianSystem

PAOFLOW.transport.workspace.prepare_data.prepare_hamiltonian_blocks_and_leads(data, ham_sys, data_controller)[source]#

Initialize Hamiltonian blocks and check if leads are identical.

Parameters:

  • data (ConductorData) – Conductor input data object.

  • ham_sys (HamiltonianSystem) – Prepared Hamiltonian system object.

  • vkpt_par3D (ndarray) – K-point vectors.

  • ivr_par3D (ndarray) – R-vectors (integer indices).

  • wr_par (ndarray) – R-vector weights.

Return type:

None

PAOFLOW.transport.workspace.prepare_data.prepare_workspace(data, memory_tracker)[source]#

Allocate workspace arrays and register memory usage.

Parameters:

  • data (ConductorData) – Conductor input data object with dimensions.

  • memory_tracker (MemoryTracker) – Tracker to record memory usage.

Returns:

workspace – Allocated workspace object.

Return type:

Workspace

PAOFLOW.transport.workspace.prepare_data.prepare_conductor_runtime(data, data_controller, memory_tracker)[source]#

Prepare all runtime objects required to execute conductor transport.

Parameters:

  • data (ConductorData) – Conductor input model with runtime fields already initialized.

  • data_controller (DataController) – Shared PAOFLOW data store used by Hamiltonian block setup.

  • memory_tracker (MemoryTracker) – Memory tracker updated by each preparation stage.

Returns:

Prepared Hamiltonian system with initialized block operators.

Return type:

HamiltonianSystem

Notes

This function centralizes the common execution setup used by both compatibility runners and the direct-argument Transport orchestrator.