diff --git a/my_pyscf/mcscf/las_ao2mo.py b/my_pyscf/mcscf/las_ao2mo.py index 0e5b633b..49d50537 100644 --- a/my_pyscf/mcscf/las_ao2mo.py +++ b/my_pyscf/mcscf/las_ao2mo.py @@ -95,7 +95,7 @@ def get_h2eff_gpu (las,mo_coeff): mo_cas = mo_coeff[:,ncore:nocc] if gpu: libgpu.libgpu_push_mo_coeff(gpu,mo_coeff.copy(),mo_coeff.size) naux = las.with_df.get_naoaux () - if gpu: blksize = 50 + if gpu: blksize = las.with_df.blockdim else: mem_eris = 8*(nao+nmo)*ncas*ncas*ncas / 1e6 mem_eris += 8*lib.num_threads ()*nao*nmo / 1e6