CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module

ocaml/Input.ml

@@ -6,7 +6,6 @@ open Core.Std;;
 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;;

ocaml/Input_cisd_sc2.ml

@@ -1,127 +0,0 @@
-open Qptypes;;
-open Qputils;;
-open Core.Std;;
-
-module Cisd_sc2 : sig
-  type t = 
-    { n_det_max_cisd_sc2 : Det_number_max.t;
-      pt2_max            : PT2_energy.t;
-      do_pt2_end         : bool;
-    } with sexp
-  ;;
-  val read  : unit -> t option
-  val write : t -> unit
-  val to_string : t -> string
-  val to_rst : t -> Rst_string.t
-  val of_rst : Rst_string.t -> t option
-end = struct
-  type t = 
-    { n_det_max_cisd_sc2 : Det_number_max.t;
-      pt2_max            : PT2_energy.t;
-      do_pt2_end         : bool;
-    } with sexp
-  ;;
-
-  let get_default = Qpackage.get_ezfio_default "cisd_sc2_selected";;
-
-  let read_n_det_max_cisd_sc2 () = 
-    if not (Ezfio.has_cisd_sc2_selected_n_det_max_cisd_sc2 ()) then
-       get_default "n_det_max_cisd_sc2"
-       |> Int.of_string
-       |> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2 
-    ;
-    Ezfio.get_cisd_sc2_selected_n_det_max_cisd_sc2 ()
-    |> Det_number_max.of_int
-  ;;
-
-  let write_n_det_max_cisd_sc2 n =
-    Det_number_max.to_int n
-    |> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
-  ;;
-
-
-  let read_pt2_max () = 
-    if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then
-       get_default "pt2_max"
-       |> Float.of_string
-       |> Ezfio.set_cisd_sc2_selected_pt2_max
-    ;
-    Ezfio.get_cisd_sc2_selected_pt2_max ()
-    |> PT2_energy.of_float
-  ;;
-
-  let write_pt2_max p =
-    PT2_energy.to_float p
-    |> Ezfio.set_cisd_sc2_selected_pt2_max
-  ;;
-
-
-  let read_do_pt2_end () = 
-    if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then
-       get_default "do_pt2_end"
-       |> Bool.of_string
-       |> Ezfio.set_cisd_sc2_selected_do_pt2_end
-    ;
-    Ezfio.get_cisd_sc2_selected_do_pt2_end ()
-  ;;
-
-  let write_do_pt2_end =
-    Ezfio.set_cisd_sc2_selected_do_pt2_end
-  ;;
-
-
-  let read () = 
-    Some
-    { n_det_max_cisd_sc2  = read_n_det_max_cisd_sc2 ();
-      pt2_max             = read_pt2_max ();
-      do_pt2_end          = read_do_pt2_end ();
-    }
-  ;;
-
-  let write { n_det_max_cisd_sc2 ;
-              pt2_max            ;
-              do_pt2_end         ;
-            } =
-     write_n_det_max_cisd_sc2 n_det_max_cisd_sc2;
-     write_pt2_max            pt2_max;
-     write_do_pt2_end         do_pt2_end;
-  ;;
-
-  let to_string b =
-    Printf.sprintf "
-n_det_max_cisd_sc2 = %s
-pt2_max = %s
-do_pt2_end = %s
-"
-        (Det_number_max.to_string b.n_det_max_cisd_sc2)
-        (PT2_energy.to_string b.pt2_max)
-        (Bool.to_string b.do_pt2_end)
-  ;;
-
-  let to_rst b =
-    Printf.sprintf "
-Stop when the `n_det` > `n_det_max_cisd_sc2` ::
-
-  n_det_max_cisd_sc2 = %s
-
-Stop when -E(PT2) < `pt2_max` ::
-
-  pt2_max = %s
-
-Compute E(PT2) at the end ::
-
-  do_pt2_end = %s
-
-"
-        (Det_number_max.to_string b.n_det_max_cisd_sc2)
-        (PT2_energy.to_string b.pt2_max)
-        (Bool.to_string b.do_pt2_end)
-   |> Rst_string.of_string
-  ;;
-
-  include Generic_input_of_rst;;
-  let of_rst = of_rst t_of_sexp;;
-
-end
-
-

ocaml/qp_edit.ml

@@ -12,7 +12,6 @@ open Core.Std;;
 type keyword = 
 | Ao_basis
 | Bielec_integrals
-| Cisd_sc2
 | Cisd_sc2_selected
 | Determinants
 | Electrons
@@ -24,16 +23,15 @@ type keyword =
 
 
 let keyword_to_string = function
-| Ao_basis         -> "AO basis"
+| Ao_basis          -> "AO basis"
-| Bielec_integrals -> "Two electron integrals"
+| Bielec_integrals  -> "Two electron integrals"
-| Cisd_sc2         -> "CISD (SC)^2"
+| Cisd_sc2_selected -> "CISD (SC)^2"
-| Cisd_sc2_selected -> "CISD (SC)^2 selected"
+| Determinants      -> "Determinants"
-| Determinants     -> "Determinants"
+| Electrons         -> "Electrons"
-| Electrons        -> "Electrons"
+| Full_ci           -> "Selected Full-CI"
-| Full_ci          -> "Selected Full-CI"
+| Hartree_fock      -> "Hartree-Fock"
-| Hartree_fock     -> "Hartree-Fock"
+| Mo_basis          -> "MO basis"
-| Mo_basis         -> "MO basis"
+| Nuclei            -> "Molecule"
-| Nuclei           -> "Molecule"
 ;;
 
 
@@ -80,8 +78,6 @@ let get s =
            f Mo_basis.(read, to_rst)
          | Electrons ->
            f Electrons.(read, to_rst)
-         | Cisd_sc2 ->
-           f Cisd_sc2.(read, to_rst)
          | Cisd_sc2_selected -> 
            f Cisd_sc2_selected.(read, to_rst)
          | Nuclei ->
@@ -132,7 +128,6 @@ let set str s =
         | Hartree_fock     -> write Hartree_fock.(of_rst, write) 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
@@ -183,7 +178,6 @@ let run check_only ezfio_filename =
       Electrons ;
       Bielec_integrals ;
       Hartree_fock ;
-      Cisd_sc2 ;
       Cisd_sc2_selected ;
       Full_ci ;
       Mo_basis;

ocaml/test_input.ml

@@ -61,13 +61,13 @@ let test_dets () =
 
 let test_cisd_sc2 () =
   Ezfio.set_file "F2.ezfio" ;
-  let b = match Input.Cisd_sc2.read () with
+  let b = match Input.Cisd_sc2_selected.read () with
   | Some x -> x
   | None   -> assert false
   in
-  print_endline (Input.Cisd_sc2.to_string b);
+  print_endline (Input.Cisd_sc2_selected.to_string b);
-  let rst = Input.Cisd_sc2.to_rst b in
+  let rst = Input.Cisd_sc2_selected.to_rst b in
-  let b2 = match Input.Cisd_sc2.of_rst rst with
+  let b2 = match Input.Cisd_sc2_selected.of_rst rst with
   | Some x -> x
   | None -> assert false
   in

src/CISD_SC2_selected/cisd_sc2_selection.irp.f

@@ -68,6 +68,7 @@ program cisd_sc2_selected
   touch N_det psi_det psi_coef davidson_threshold davidson_criterion
   call diagonalize_CI_SC2
   pt2 = 0.d0
+ 
   if(do_pt2_end)then
    threshold_selectors = 1.d0
    call H_apply_PT2(pt2, norm_pert, H_pert_diag,  N_st)