pyscfad.scf.hf_lite.dot_eri_dm#

pyscfad.scf.hf_lite.dot_eri_dm(eri, dm, hermi=0, with_j=True, with_k=True)[source]#

Contract the AO integrals with the density matrix.

eri is the full (nao,)*4 tensor (aosym='s1'), the (nao_pair, nao_pair) matrix of the pair-packed integrals (aosym='s4'), or the unique integrals of the 8-fold permutation symmetry (aosym='s8'), as returned by intor().

hermi is accepted for signature compatibility; every branch is exact for a general density matrix.