PAOFLOW.elphon#

Electron-phonon coupling for PAOFLOW (Stage S7).

This subpackage builds the electron-phonon matrix elements

g_mn^v(k, q) = <psi_{m, k+q} | d_{qv} V | psi_{n, k}>

by finite-differencing the PAO Hamiltonian with respect to atomic displacements (a frozen-phonon approach that reuses the projection -> pao_hamiltonian -> HRs pipeline and the phonon module’s supercell / eigenvector machinery).

The workflow is staged:

  • P0 (this module set): the package scaffold, the reference-cell displacement bookkeeping (displacements) and the two-phase QE input generation (io, do_elphon).

  • P1+: rebuild the PAO Hamiltonian of every displaced supercell, central finite-difference dV_{kappa,alpha} = dH/du_{kappa,alpha}, assemble g_mn^v(k, q) and the derived properties (Eliashberg alpha^2 F / lambda, phonon-limited transport, …).

Public entry point: PAOFLOW.PAOFLOW.electron_phonon().

Submodules#

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