pyscfad.gw.rpa.RPA.kernel#

RPA.kernel(mo_energy=None, mo_coeff=None, Lpq=None, nw=40)[source]#
Parameters:

  • mo_energy – 1D array (nmo), mean-field mo energy

  • mo_coeff – 2D array (nmo, nmo), mean-field mo coefficient

  • Lpq – 3D array (naux, nmo, nmo), 3-index ERI

  • nw – interger, grid number

Returns:

RPA total eenrgy self.e_hf : EXX energy self.e_corr : RPA correlation energy

Return type:

self.e_tot