Write electrons with qp_edit

ocaml/Determinant.ml

@@ -24,12 +24,35 @@ let to_bitlist_couple x =
   in (xa,xb)
 ;;
 
+let bitlist_to_string ~mo_tot_num x =
+  List.map x ~f:(fun i -> match i with
+    | Bit.Zero -> "-"
+    | Bit.One  -> "+" )
+  |> String.concat
+  |> String.sub ~pos:0 ~len:(MO_number.to_int mo_tot_num) 
+;;
+
 
 let of_int64_array ~n_int ~alpha ~beta x =
    assert ((Array.length x) = (N_int_number.to_int n_int)*2) ;
-   let (a,b) = to_bitlist_couple x in
+   let (a,b) = to_bitlist_couple x 
-   assert (Bitlist.popcnt a = Elec_alpha_number.to_int alpha);
+   and alpha = Elec_alpha_number.to_int alpha
-   assert (Bitlist.popcnt b = Elec_beta_number.to_int  beta );
+   and beta  = Elec_beta_number.to_int beta
+   in
+   if ( (Bitlist.popcnt a) <> alpha) then
+     begin
+       let mo_tot_num = MO_number.get_max () in
+       let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num  in
+       failwith (Printf.sprintf "Expected %d electrons in alpha determinant
+%s" alpha (bitlist_to_string ~mo_tot_num:mo_tot_num a) )
+     end;
+   if ( (Bitlist.popcnt b) <> beta ) then
+     begin
+       let mo_tot_num = MO_number.get_max () in
+       let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num  in
+       failwith (Printf.sprintf "Expected %d electrons in beta determinant
+%s" beta (bitlist_to_string ~mo_tot_num:mo_tot_num b) )
+     end;
    x
 ;;
 
@@ -40,14 +63,6 @@ let of_bitlist_couple ~alpha ~beta (xa,xb) =
   of_int64_array ~n_int:n_int ~alpha:alpha ~beta:beta (Array.of_list (ba@bb))
 ;;
 
-let bitlist_to_string ~mo_tot_num x =
-  List.map x ~f:(fun i -> match i with
-    | Bit.Zero -> "-"
-    | Bit.One  -> "+" )
-  |> String.concat
-  |> String.sub ~pos:0 ~len:(MO_number.to_int mo_tot_num) 
-;;
-
 let to_string ~mo_tot_num x = 
   let (xa,xb) = to_bitlist_couple x in
   [ bitlist_to_string ~mo_tot_num:mo_tot_num xa ;

ocaml/Input_electrons.ml

@@ -8,7 +8,8 @@ module Electrons : sig
       elec_beta_num      : Elec_beta_number.t;
     } with sexp
   ;;
-  val read : unit -> t
+  val read  : unit -> t
+  val write : t -> unit
   val read_elec_num : unit -> Elec_number.t
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
@@ -27,11 +28,22 @@ end = struct
     |> Elec_alpha_number.of_int
   ;;
 
+  let write_elec_alpha_num n = 
+    Elec_alpha_number.to_int n
+    |> Ezfio.set_electrons_elec_alpha_num 
+  ;;
+
+
   let read_elec_beta_num() = 
     Ezfio.get_electrons_elec_beta_num ()
     |> Elec_beta_number.of_int
   ;;
 
+  let write_elec_beta_num n = 
+    Elec_beta_number.to_int n
+    |> Ezfio.set_electrons_elec_beta_num 
+  ;;
+
   let read_elec_num () = 
     let na = Ezfio.get_electrons_elec_alpha_num ()
     and nb = Ezfio.get_electrons_elec_beta_num  ()
@@ -46,6 +58,12 @@ end = struct
     }
   ;;
 
+  let write { elec_alpha_num ; elec_beta_num } =
+    write_elec_alpha_num elec_alpha_num;
+    write_elec_beta_num  elec_beta_num;
+  ;;
+
+
   let to_rst b =
     Printf.sprintf "
 Spin multiplicity is %s.

ocaml/qp_edit.ml

@@ -86,8 +86,10 @@ let set str s =
   | Full_ci ->
   | Hartree_fock ->
   | Mo_basis ->
-  | Electrons ->
     *)
+  | Electrons ->
+      Input.Electrons.of_rst str 
+      |> Input.Electrons.write
   | Determinants ->
       Input.Determinants.of_rst str 
       |> Input.Determinants.write
@@ -128,12 +130,8 @@ let run ezfio_filename =
   (*
   let output = (file_header ezfio_filename) :: (
     List.map ~f:get [
-      Nuclei ;
-      Electrons ;
       Ao_basis ; 
       Mo_basis ; 
-      Bielec_integrals ;
-      Determinants ;
       Full_ci ;
       Hartree_fock ;
     ])
@@ -144,6 +142,7 @@ let run ezfio_filename =
   
   let tasks = [
       Nuclei ;
+      Electrons ;
       Bielec_integrals ;
       Cisd_sc2 ;
       Determinants ;