I guess with Input_full_ci is beter...

ocaml/Input_full_ci.ml

@@ -0,0 +1,201 @@
+(* =~=~ *)
+(* Init *)
+(* =~=~ *)
+
+open Qptypes;;
+open Qputils;;
+open Core.Std;;
+
+module Full_ci : sig
+(* Generate type *)
+   type t = 
+     {
+       do_pt2_end                     : bool;
+       var_pt2_ratio                  : Normalized_float.t;
+       n_det_max_fci_property         : Det_number_max.t;
+       n_det_max_fci                  : Det_number_max.t;
+       pt2_max                        : PT2_energy.t;
+     } 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
+(* Generate type *)
+   type t = 
+     {
+       do_pt2_end                     : bool;
+       var_pt2_ratio                  : Normalized_float.t;
+       n_det_max_fci_property         : Det_number_max.t;
+       n_det_max_fci                  : Det_number_max.t;
+       pt2_max                        : PT2_energy.t;
+     } with sexp
+   ;;
+
+  let get_default = Qpackage.get_ezfio_default "full_ci";;
+
+(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
+(* Generate Special Function *)
+(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
+
+(* Read snippet for do_pt2_end *)
+  let read_do_pt2_end () =
+    if not (Ezfio.has_full_ci_do_pt2_end ()) then
+       get_default "do_pt2_end"
+       |> Bool.of_string
+       |> Ezfio.set_full_ci_do_pt2_end
+    ;
+    Ezfio.get_full_ci_do_pt2_end ()
+  ;;
+(* Write snippet for do_pt2_end *)
+  let write_do_pt2_end =
+     Ezfio.set_full_ci_do_pt2_end
+  ;;
+
+(* Read snippet for n_det_max_fci *)
+  let read_n_det_max_fci () =
+    if not (Ezfio.has_full_ci_n_det_max_fci ()) then
+       get_default "n_det_max_fci"
+       |> Int.of_string
+       |> Ezfio.set_full_ci_n_det_max_fci
+    ;
+    Ezfio.get_full_ci_n_det_max_fci ()
+      |> Det_number_max.of_int
+  ;;
+(* Write snippet for n_det_max_fci *)
+  let write_n_det_max_fci var = 
+    Det_number_max.to_int var
+    |> Ezfio.set_full_ci_n_det_max_fci
+  ;;
+
+(* Read snippet for n_det_max_fci_property *)
+  let read_n_det_max_fci_property () =
+    if not (Ezfio.has_full_ci_n_det_max_fci_property ()) then
+       get_default "n_det_max_fci_property"
+       |> Int.of_string
+       |> Ezfio.set_full_ci_n_det_max_fci_property
+    ;
+    Ezfio.get_full_ci_n_det_max_fci_property ()
+      |> Det_number_max.of_int
+  ;;
+(* Write snippet for n_det_max_fci_property *)
+  let write_n_det_max_fci_property var = 
+    Det_number_max.to_int var
+    |> Ezfio.set_full_ci_n_det_max_fci_property
+  ;;
+
+(* Read snippet for pt2_max *)
+  let read_pt2_max () =
+    if not (Ezfio.has_full_ci_pt2_max ()) then
+       get_default "pt2_max"
+       |> Float.of_string
+       |> Ezfio.set_full_ci_pt2_max
+    ;
+    Ezfio.get_full_ci_pt2_max ()
+      |> PT2_energy.of_float
+  ;;
+(* Write snippet for pt2_max *)
+  let write_pt2_max var = 
+    PT2_energy.to_float var
+    |> Ezfio.set_full_ci_pt2_max
+  ;;
+
+(* Read snippet for var_pt2_ratio *)
+  let read_var_pt2_ratio () =
+    if not (Ezfio.has_full_ci_var_pt2_ratio ()) then
+       get_default "var_pt2_ratio"
+       |> Float.of_string
+       |> Ezfio.set_full_ci_var_pt2_ratio
+    ;
+    Ezfio.get_full_ci_var_pt2_ratio ()
+      |> Normalized_float.of_float
+  ;;
+(* Write snippet for var_pt2_ratio *)
+  let write_var_pt2_ratio var = 
+    Normalized_float.to_float var
+    |> Ezfio.set_full_ci_var_pt2_ratio
+  ;;
+
+(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
+(* Generate Global Function *)
+(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
+
+(* Read all *)
+   let read() = 
+     Some
+     {
+       do_pt2_end                     = read_do_pt2_end ();
+       var_pt2_ratio                  = read_var_pt2_ratio ();
+       n_det_max_fci_property         = read_n_det_max_fci_property ();
+       n_det_max_fci                  = read_n_det_max_fci ();
+       pt2_max                        = read_pt2_max ();
+     }
+   ;;
+(* Write all *)
+   let write{ 
+              do_pt2_end;
+              var_pt2_ratio;
+              n_det_max_fci_property;
+              n_det_max_fci;
+              pt2_max;
+            } =
+     write_do_pt2_end                     do_pt2_end;
+     write_var_pt2_ratio                  var_pt2_ratio;
+     write_n_det_max_fci_property         n_det_max_fci_property;
+     write_n_det_max_fci                  n_det_max_fci;
+     write_pt2_max                        pt2_max;
+   ;;
+(* to_string*)
+   let to_string b =
+     Printf.sprintf "
+   do_pt2_end = %s
+   var_pt2_ratio = %s
+   n_det_max_fci_property = %s
+   n_det_max_fci = %s
+   pt2_max = %s
+   "
+       (Bool.to_string b.do_pt2_end)
+       (Normalized_float.to_string b.var_pt2_ratio)
+       (Det_number_max.to_string b.n_det_max_fci_property)
+       (Det_number_max.to_string b.n_det_max_fci)
+       (PT2_energy.to_string b.pt2_max)
+   ;;
+(* to_rst*)
+   let to_rst b =
+     Printf.sprintf "
+   If true, compute the PT2 at the end of the selection ::
+   
+     do_pt2_end = %s
+   
+   The selection process stops when the energy ratio variational/(variational+PT2)
+is equal to var_pt2_ratio ::
+   
+     var_pt2_ratio = %s
+   
+   Max number of determinants in the wave function when you select for a given property ::
+   
+     n_det_max_fci_property = %s
+   
+   Max number of determinants in the wave function ::
+   
+     n_det_max_fci = %s
+   
+   The selection process stops when the largest PT2 (for all the state) is lower
+than pt2_max in absolute value ::
+   
+     pt2_max = %s
+   
+   "
+       (Bool.to_string b.do_pt2_end)
+       (Normalized_float.to_string b.var_pt2_ratio)
+       (Det_number_max.to_string b.n_det_max_fci_property)
+       (Det_number_max.to_string b.n_det_max_fci)
+       (PT2_energy.to_string b.pt2_max)
+   |> Rst_string.of_string
+   ;;
+  include Generic_input_of_rst;;
+  let of_rst = of_rst t_of_sexp;;
+
+end