quemb.molbe.eri_onthefly.integral_direct_DF

quemb.molbe.eri_onthefly.integral_direct_DF(mf, Fobjs, file_eri, auxbasis=None)

Calculate AO density-fitted 3-center integrals on-the-fly and transform to Schmidt space for given fragment objects

Parameters:

• mf (RHF) – Mean-field object for the chemical system (typically BE.mf)

• Fobjs (list of FragPart) – List containing fragment objects (typically BE.Fobjs) The MO coefficients are taken from Frags.TA and the transformed ERIs are stored in Frags.dname as h5py datasets.

• file_eri (File) – HDF5 file object to store the transformed fragment ERIs

• auxbasis (str, optional) – Auxiliary basis used for density fitting. If not provided, use pyscf’s default choice for the basis set used to construct mf object; by default None