PAOFLOW.transport.conductor_writers#

Functions#

write_conductor_operators(*, rank, data, gf_out, ...)

Write real-space operators to XML files on rank 0.

write_conductor_output(*, rank, data, conduct, dos, ...)

Write conductance and DOS data products for the conductor workflow.

Module Contents#

PAOFLOW.transport.conductor_writers.write_conductor_operators(*, rank, data, gf_out, rsgmL_out, rsgmR_out, ivr_par3D, egrid, dimC)[source]#

Write real-space operators to XML files on rank 0.

Parameters:

  • rank (int) – MPI rank.

  • data (ConductorData) – Validated transport input and runtime flags.

  • gf_out (NDArray[np.complex128] or None) – Real-space Green’s function output array.

  • rsgmL_out (NDArray[np.complex128] or None) – Real-space left self-energy output array.

  • rsgmR_out (NDArray[np.complex128] or None) – Real-space right self-energy output array.

  • ivr_par3D (NDArray[np.int64]) – Integer real-space vectors associated with operator rows.

  • egrid (NDArray[np.float64]) – Energy grid in eV, shape (ne,).

  • dimC (int) – Conductor block dimension.

Returns:

Writes greenf.xml, lead_L_sgm.xml, and lead_R_sgm.xml depending on enabled flags. Non-root ranks perform no writes.

Return type:

None

PAOFLOW.transport.conductor_writers.write_conductor_output(*, rank, data, conduct, dos, conduct_k, dos_k, egrid)[source]#

Write conductance and DOS data products for the conductor workflow.

Parameters:

  • rank (int) – MPI rank.

  • data (ConductorData) – Validated transport input and runtime flags.

  • conduct (NDArray[np.float64]) – Total conductance and optional eigenchannels, shape (1 + neigchn, ne).

  • dos (NDArray[np.float64]) – Total DOS, shape (ne,).

  • conduct_k (NDArray[np.float64]) – k-resolved conductance, shape (1 + neigchn, nkpts_par, ne).

  • dos_k (NDArray[np.float64]) – k-resolved DOS, shape (ne, nkpts_par).

  • egrid (NDArray[np.float64]) – Energy grid in eV, shape (ne,).

Returns:

Writes conductance*.dat and doscond*.dat under data.file_names.output_dir. When write_kdata is enabled, also writes per-kpoint files. Non-root ranks perform no writes.

Return type:

None