Source code for pyscf.eph

'''
First order electron phonon matrix
==================================
Simple usage::
    >>> from pyscf import gto, dft, eph
    >>> mol = gto.M(atom='N 0 0 0; N 0 0 2.100825', basis='def2-svp', verbose=4, unit="bohr")
    >>> mf = dft.RKS(mol, xc='pbe,pbe')
    >>> mf.run()
    >>> myeph = eph.EPH(mf)
    >>> mat, omega = myeph.kernel()
'''
from pyscf.eph import rhf
from pyscf.eph import uhf
from pyscf.eph import rks
from pyscf.eph import uks
from pyscf import scf, dft



def EPH(mf, **kwargs):
    if isinstance(mf, dft.uks.UKS):
        return uks.EPH(mf, **kwargs)
    elif isinstance(mf, dft.rks.RKS):
        return rks.EPH(mf, **kwargs)
    elif isinstance(mf, scf.uhf.UHF):
        return uhf.EPH(mf, **kwargs)
    elif isinstance(mf, scf.rhf.RHF):
        return rhf.EPH(mf, **kwargs)
    else:
        raise TypeError("EPH only supports RHF, UHF, RKS and UKS")