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BoothGroup · Dec 5, 2024 · 09244f9 · 09244f9
1 parent 3f7ac98
commit 09244f9
Showing 1 changed file with 2 additions and 0 deletions.
diff --git 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