fcdmft.df package#

Density fitting#

This module provides the fundamental functions to handle the 3-index tensors (including the 3-center 2-electron AO and MO integrals, the Cholesky decomposed integrals) required by the density fitting method or the RI (resolution of identity) approximation.

Simple usage:

>>> from pyscf import gto, dft
>>> mol = gto.M(atom='N 0 0 0; N 0 0 1', basis='ccpvdz')
>>> mf = dft.RKS(mol).density_fit().run()
fcdmft.df.density_fit(obj, *args, **kwargs)[source]#

Given SCF/MCSCF or post-HF object, use density fitting technique to approximate the 2e integrals.

Submodules#