pyscfad.gw.rpa.RPA.kernel#
- RPA.kernel(mo_energy=None, mo_coeff=None, Lpq=None, nw=40)[source]#
- Args:
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:
self.e_tot : RPA total eenrgy self.e_hf : EXX energy self.e_corr : RPA correlation energy