diff --git a/pyscf/pbc/mp/kmp2.py b/pyscf/pbc/mp/kmp2.py index 52cff3649e..ee07a79e61 100644 --- a/pyscf/pbc/mp/kmp2.py +++ b/pyscf/pbc/mp/kmp2.py @@ -147,7 +147,10 @@ def kernel(mp, mo_energy, mo_coeff, verbose=logger.NOTE, with_t2=WITH_T2): emp2 /= nkpts - return emp2, t2 + if mem_usage > mem_avail: + return emp2, t2, ft2 + else: + return emp2, t2 def _init_mp_df_eris(mp):