PAOFLOW.elphon.do_elphon#

Driver entry points for the electron-phonon workflow.

Generate (forces=None): write one static-SCF QE input per reference-cell +/- displacement (unique prefix, PAO-sized nbnd).
Analyse (forces='qe'): rebuild the PAO Hamiltonian of every displaced supercell and central-difference to dV = dH/du (dvscf_fd). The fold to the primitive cell and the g_mn^v(k, q) assembly / derived properties land in P2.

Functions#

`generate_eph_inputs`(data_controller[, ...])	Build the reference-cell displacements and write their QE SCF inputs.
`run_eph`(data_controller[, elphon_dir, configuration, ...])	Analyse phase (P1): rebuild `HRs` per displaced cell -> `dV`.

Module Contents#

PAOFLOW.elphon.do_elphon.generate_eph_inputs(data_controller, supercell_matrix=None, displacement_distance=0.06, elphon_dir='elphon', pp_dir=None, prefix=None, kgrid=None, hubbard_card=None, configuration='standard', nbnd=None, is_plusminus='auto', displacement_mode='symmetry')[source]#: Build the reference-cell displacements and write their QE SCF inputs.

PAOFLOW.elphon.do_elphon.run_eph(data_controller, elphon_dir='elphon', configuration=None, basispath=None, pthr=0.95, shift_type=1, project_good_subspace=True, **kwargs)[source]#

Analyse phase (P1): rebuild HRs per displaced cell -> dV.

The g_mn^v(k, q) assembly and the derived properties (Eliashberg alpha^2 F / lambda, phonon-limited transport) land in P2.