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Electron Phonon Coupling

Modules: :mod:`eph`, :mod:`pbc.eph`

Overview

All EPH classes in :mod:`pyscf.eph` are implemented as derived class of the base Hessian class, eg, :class:`pyscf.hessian.rhf.Hessian`. These include

:class:`pyscf.eph.rhf.EPH` RHF
:class:`pyscf.eph.uhf.EPH` UHF
:class:`pyscf.eph.rks.EPH` RKS
:class:`pyscf.eph.uks.EPH` UKS

The key attributes of the EPH class include

:attr:`cutoff_frequency` cutoff frequency in wavenumber unit
:attr:`keep_imag_frequency` whether to store the imaginary modes

The main driver is the :func:`pyscf.eph.rhf.kernel` function which takes a EPH object and carries out the following steps:

Internally, different methods reuse this kernel by overwriting the Hessian methods.