change the logic of udh dferi evaluation

ajz34 · Jun 1, 2021 · bde21a6 · bde21a6
1 parent 61d78aa
commit bde21a6
Showing 1 changed file with 1 addition and 3 deletions.
diff --git a/pyscf/dh/udfdh.py b/pyscf/dh/udfdh.py
@@ -323,9 +323,7 @@ def prepare_integral(self):
         for σ in α, β:
             y = tensors.create("Y_mo_jk" + str(σ), shape=(self.df_jk.get_naoaux(), nmo, nmo), incore=self._incore_Y_mo)
             get_cderi_mo(self.df_jk, C[σ], y, max_memory=self.get_memory())
-            if self.same_aux:
-                tensors["Y_mo_ri" + str(σ)] = y
-            else:
+            if self.eval_pt2:
                 y = tensors.create("Y_mo_ri" + str(σ), shape=(self.df_ri.get_naoaux(), nmo, nmo), incore=self._incore_Y_mo)
                 get_cderi_mo(self.df_ri, C[σ], y, max_memory=self.get_memory())
         eri_cpks = [None, None, None]