diff --git a/pyscf/pbc/mp/kmp2.py b/pyscf/pbc/mp/kmp2.py index c3da4c3d82..d7272f76e3 100644 --- a/pyscf/pbc/mp/kmp2.py +++ b/pyscf/pbc/mp/kmp2.py @@ -97,7 +97,7 @@ def kernel(mp, mo_energy, mo_coeff, verbose=logger.NOTE, with_t2=WITH_T2): if with_t2: if mem_usage > mem_avail: ft2 = lib.H5TmpFile() - t2 = ft2.create_dataset('t2', (nkpts, nkpts, nkpts, nocc, nocc, nvir, nvir), dtype=complex) + t2 = ft2.create_dataset('t2', (nkpts, nkpts, nkpts, nocc, nocc, nvir, nvir), dtype=complex)[:] # raise MemoryError('Insufficient memory! MP2 memory usage %d MB (currently available %d MB)' # % (mem_usage, mem_avail)) else: