diff --git a/pyscf/tools/trexio.py b/pyscf/tools/trexio.py index 73eaa1d70..ca1fef8d3 100644 --- a/pyscf/tools/trexio.py +++ b/pyscf/tools/trexio.py @@ -460,8 +460,6 @@ def get_occsa_and_occsb(mcscf, norb, nelec, ci_threshold=0.): return occsa_sorted, occsb_sorted, ci_values_sorted, num_determinants def det_to_trexio(mcscf, norb, nelec, trexio_file, ci_threshold=0., chunk_size=100000): - from trexio_tools.group_tools import determinant as trexio_det - ncore = mcscf.ncore int64_num = trexio.get_int64_num(trexio_file) @@ -472,8 +470,8 @@ def det_to_trexio(mcscf, norb, nelec, trexio_file, ci_threshold=0., chunk_size=1 occsa_upshifted = [orb for orb in range(ncore)] + [orb+ncore for orb in a] occsb_upshifted = [orb for orb in range(ncore)] + [orb+ncore for orb in b] det_tmp = [] - det_tmp += trexio_det.to_determinant_list(occsa_upshifted, int64_num) - det_tmp += trexio_det.to_determinant_list(occsb_upshifted, int64_num) + det_tmp += trexio.to_bitfield_list(int64_num, occsa_upshifted) + det_tmp += trexio.to_bitfield_list(int64_num, occsb_upshifted) det_list.append(det_tmp) if num_determinants > chunk_size: