diff --git a/src/utils_periodic/qp2-pbc-diff.txt b/src/utils_periodic/qp2-pbc-diff.txt index 44cf1438..b00dc055 100644 --- a/src/utils_periodic/qp2-pbc-diff.txt +++ b/src/utils_periodic/qp2-pbc-diff.txt @@ -212,6 +212,14 @@ src/mo_one_e_ints/mo_overlap.irp.f src/mo_one_e_ints/pot_mo_ints.irp.f src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f TODO: decide how to handle these providers + for periodic AOs, we always read (can't compute) + for MOs, we can either read from disk or transform from AOs + simplest way might be to link all three providers (integrals{,_imag,_complex}) + if (.not.is_periodic), just ignore imag and complex arrays? + if (is_periodic) + either read real/imag from disk and combine to form complex + or transform complex MO ints from complex AO ints and also assign real/imag parts to separate arrays? +