diff --git a/vayesta/ewf/ufragment.py b/vayesta/ewf/ufragment.py index 3615dab1..5ff01c97 100644 --- a/vayesta/ewf/ufragment.py +++ b/vayesta/ewf/ufragment.py @@ -83,10 +83,12 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c else: assert len(c2) == 3 caa, cab, cbb = c2 + # Remove padding caa = caa[oa, oa, va, va] cab = cab[oa, ob, va, vb] cbb = cbb[ob, ob, vb, vb] + e_doubles = ( einsum("ijab,iajb", caa, gaa) / 4 - einsum("ijab,ibja", caa, gaa) / 4