diff --git a/ocaml/Input.ml b/ocaml/Input.ml index df293cc7..62de42f8 100644 --- a/ocaml/Input.ml +++ b/ocaml/Input.ml @@ -7,6 +7,7 @@ include Input_ao_basis;; include Input_bi_integrals;; include Input_bitmasks;; include Input_cisd_sc2;; +include Input_cisd_sc2_selected;; include Input_determinants;; include Input_electrons;; include Input_full_ci;; @@ -14,4 +15,3 @@ include Input_hartree_fock;; include Input_mo_basis;; include Input_nuclei;; - diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml index 2fc13e8c..c60db6e2 100644 --- a/ocaml/qp_edit.ml +++ b/ocaml/qp_edit.ml @@ -13,6 +13,7 @@ type keyword = | Ao_basis | Bielec_integrals | Cisd_sc2 +| Cisd_sc2_selected | Determinants | Electrons | Full_ci @@ -26,6 +27,7 @@ let keyword_to_string = function | Ao_basis -> "AO basis" | Bielec_integrals -> "Two electron integrals" | Cisd_sc2 -> "CISD (SC)^2" +| Cisd_sc2_selected -> "CISD (SC)^2 selected" | Determinants -> "Determinants" | Electrons -> "Electrons" | Full_ci -> "Selected Full-CI" @@ -80,6 +82,8 @@ let get s = f Electrons.(read, to_rst) | Cisd_sc2 -> f Cisd_sc2.(read, to_rst) + | Cisd_sc2_selected -> + f Cisd_sc2_selected.(read, to_rst) | Nuclei -> f Nuclei.(read, to_rst) | Ao_basis -> @@ -129,6 +133,7 @@ let set str s = | Full_ci -> write Full_ci.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s | Cisd_sc2 -> write Cisd_sc2.(of_rst, write) s + | Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s | Bielec_integrals -> write Bielec_integrals.(of_rst, write) s | Determinants -> write Determinants.(of_rst, write) s | Nuclei -> write Nuclei.(of_rst, write) s @@ -179,6 +184,7 @@ let run check_only ezfio_filename = Bielec_integrals ; Hartree_fock ; Cisd_sc2 ; + Cisd_sc2_selected ; Full_ci ; Mo_basis; Determinants ;