PAOFLOW.elphon.io

QE input writing for the finite-difference electron-phonon workflow.

Reuses the phonon module’s QE-input helpers to write one static SCF input per displaced supercell. Each displaced run gets a unique prefix (hence a unique tmp_<prefix> output directory) so its wavefunctions survive and can be re-projected by the analyse phase; the band count nbnd is sized to the PAO projection basis of the chosen configuration. A JSON manifest records the displacement metadata (including the per-run prefix) so the analyse phase can pair the +/- cells and locate each .save.

Attributes

MANIFEST

Functions

write_eph_displaced_supercells(data_controller, cells, ...)

Write supercell.in (reference) + disp-NNN.in for every cell.

Module Contents

PAOFLOW.elphon.io.MANIFEST = 'displacements.json'

PAOFLOW.elphon.io.write_eph_displaced_supercells(data_controller, cells, meta, elphon_dir='elphon', pp_dir=None, prefix=None, kgrid=None, hubbard_card=None, configuration='standard', nbnd=None, is_plusminus='auto')

Write supercell.in (reference) + disp-NNN.in for every cell.

Each displaced input carries a unique QE prefix so the runs do not clobber each other’s .save. nbnd defaults to the PAO basis size for configuration (PAOFLOW.elphon.basis.supercell_nbnd()); when the pseudopotentials cannot be located it falls back to the QE default (no nbnd line) with a warning.

Returns the list of written disp-NNN.in paths.