PAOFLOW.transport.conductor_orchestration#

Functions#

apply_onsite_shifts(data, config)

Apply configured rigid on-site energy shifts onto a conductor model.

apply_lead_convergence(data, config)

Apply configured lead transfer-matrix iteration settings onto a model.

apply_eigenchannels(data, config)

Apply configured eigenchannel decomposition settings onto a model.

require_hamiltonian_blocks(conductor_data, blc_blocks)

Ensure Hamiltonian blocks were built before transport computations.

require_grid_config(energy_grid_config)

Ensure the energy grid was configured before full-grid calculations.

compute_full_grid_results(*, conductor_data, ...[, comm])

Return cached full-grid transport results or compute them if absent.

Module Contents#

PAOFLOW.transport.conductor_orchestration.apply_onsite_shifts(data, config)[source]#

Apply configured rigid on-site energy shifts onto a conductor model.

Parameters:

  • data (ConductorData) – Conductor input model to update in place.

  • config (Mapping[str, float] or None) – Mapping with shift_L, shift_C, shift_R, and shift_corr. When None, the model is left unchanged.

Returns:

Updates data.shift_L, data.shift_C, data.shift_R, and data.shift_corr in place when config is provided.

Return type:

None

PAOFLOW.transport.conductor_orchestration.apply_lead_convergence(data, config)[source]#

Apply configured lead transfer-matrix iteration settings onto a model.

Parameters:

  • data (ConductorData) – Conductor input model to update in place.

  • config (Mapping[str, Any] or None) – Mapping with niterx, transfer_thr, nprint, nfailx, and surface. When None, the model is left unchanged.

Returns:

Updates data.iteration.* and data.advanced.surface in place when config is provided.

Return type:

None

PAOFLOW.transport.conductor_orchestration.apply_eigenchannels(data, config)[source]#

Apply configured eigenchannel decomposition settings onto a model.

Parameters:

  • data (ConductorData) – Conductor input model to update in place.

  • config (Mapping[str, Any] or None) – Mapping with do_eigenchannels, neigchnx, do_eigplot, ie_eigplot, and ik_eigplot. When None, the model is left unchanged.

Returns:

Updates data.symmetry.* eigenchannel fields in place when config is provided.

Return type:

None

PAOFLOW.transport.conductor_orchestration.require_hamiltonian_blocks(conductor_data, blc_blocks)[source]#

Ensure Hamiltonian blocks were built before transport computations.

Parameters:

  • conductor_data (ConductorData or None) – Validated conductor input model, or None if not yet built.

  • blc_blocks (Mapping[str, Any] or None) – Hamiltonian block operators, or None if not yet built.

Raises:

RuntimeError – If either conductor_data or blc_blocks is None.

PAOFLOW.transport.conductor_orchestration.require_grid_config(energy_grid_config)[source]#

Ensure the energy grid was configured before full-grid calculations.

Parameters:

energy_grid_config (Mapping[str, Any] or None) – Stored energy-grid configuration, or None if not yet configured.

Raises:

RuntimeError – If energy_grid_config is None.

PAOFLOW.transport.conductor_orchestration.compute_full_grid_results(*, conductor_data, blc_blocks, energy_grid_config, cached_results, comm=MPI.COMM_WORLD)[source]#

Return cached full-grid transport results or compute them if absent.

Parameters:

  • conductor_data (ConductorData or None) – Validated conductor input model.

  • blc_blocks (Mapping[str, Any] or None) – Hamiltonian block operators.

  • energy_grid_config (Mapping[str, Any] or None) – Stored energy-grid configuration used to gate full-grid work.

  • cached_results (TransportResults or None) – Previously computed results to reuse, or None to force a fresh computation.

  • comm (MPI.Comm, optional) – Communicator used for work distribution and reductions. Default is MPI.COMM_WORLD.

Returns:

The reused cached_results when non-None, otherwise the freshly computed full-grid observables.

Return type:

TransportResults

Raises:

RuntimeError – If Hamiltonian blocks or the energy-grid configuration are unavailable.