Added Input_cis.ml

ocaml/Input.ml

@@ -6,5 +6,6 @@ open Core.Std;;
 include Input_ao_basis;;
 include Input_bi_integrals;;
 include Input_bitmasks;;
+include Input_cis;;
 
 

ocaml/Input_cis.ml

@@ -0,0 +1,105 @@
+open Qptypes;;
+open Qputils;;
+open Core.Std;;
+
+module Cis_dressed : sig
+  type t
+  val read : unit -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+    { n_state_cis        : Strictly_positive_int.t;
+      n_core_cis         : Positive_int.t;
+      n_act_cis          : Positive_int.t;
+      mp2_dressing       : bool;
+      standard_doubles   : bool;
+      en_2_2             : bool;
+    }
+  ;;
+
+  let get_default = Qpackage.get_ezfio_default "cis_dressed";;
+
+  let read_n_state_cis () = 
+    if not (Ezfio.has_cis_dressed_n_state_cis ()) then
+       get_default "n_state_cis"
+       |> Int.of_string
+       |> Ezfio.set_cis_dressed_n_state_cis
+    ;
+    Ezfio.get_cis_dressed_n_state_cis ()
+    |> Strictly_positive_int.of_int
+  ;;
+
+  let read_n_core_cis () = 
+    if not (Ezfio.has_cis_dressed_n_core_cis ()) then
+       get_default "n_core_cis"
+       |> Int.of_string
+       |> Ezfio.set_cis_dressed_n_core_cis
+    ;
+    Ezfio.get_cis_dressed_n_core_cis ()
+    |> Positive_int.of_int
+  ;;
+
+  let read_n_act_cis () = 
+    if not (Ezfio.has_cis_dressed_n_act_cis ()) then
+       Ezfio.get_mo_basis_mo_tot_num ()
+       |> Ezfio.set_cis_dressed_n_act_cis
+    ;
+    Ezfio.get_cis_dressed_n_act_cis ()
+    |> Positive_int.of_int
+  ;;
+
+  let read_mp2_dressing () = 
+    if not (Ezfio.has_cis_dressed_mp2_dressing ()) then
+       get_default "mp2_dressing"
+       |> Bool.of_string
+       |> Ezfio.set_cis_dressed_mp2_dressing
+    ;
+    Ezfio.get_cis_dressed_mp2_dressing ()
+  ;;
+
+  let read_standard_doubles () = 
+    if not (Ezfio.has_cis_dressed_standard_doubles ()) then
+       get_default "standard_doubles"
+       |> Bool.of_string
+       |> Ezfio.set_cis_dressed_standard_doubles
+    ;
+    Ezfio.get_cis_dressed_standard_doubles ()
+  ;;
+
+  let read_en_2_2 () = 
+    if not (Ezfio.has_cis_dressed_en_2_2 ()) then
+       get_default "en_2_2"
+       |> Bool.of_string
+       |> Ezfio.set_cis_dressed_en_2_2
+    ;
+    Ezfio.get_cis_dressed_en_2_2 ()
+  ;;
+
+  let read () = 
+    { n_state_cis        = read_n_state_cis ();
+      n_core_cis         = read_n_core_cis ();
+      n_act_cis          = read_n_act_cis ();
+      mp2_dressing       = read_mp2_dressing ();
+      standard_doubles   = read_standard_doubles ();
+      en_2_2             = read_en_2_2 ();
+    }
+  ;;
+
+  let to_string b =
+    Printf.sprintf "
+n_state_cis        = %s
+n_core_cis         = %s
+n_act_cis          = %s
+mp2_dressing       = %s
+standard_doubles   = %s
+en_2_2             = %s
+"
+        (Strictly_positive_int.to_string b.n_state_cis)
+        (Positive_int.to_string b.n_core_cis)
+        (Positive_int.to_string b.n_act_cis)
+        (Bool.to_string b.mp2_dressing)
+        (Bool.to_string b.standard_doubles)
+        (Bool.to_string b.en_2_2)
+end
+
+

ocaml/test_input.ml

@@ -19,4 +19,11 @@ let test_bitmasks () =
   print_endline (Input.Bitmasks.to_string b);
 ;;
 
-test_bitmasks ();;
+let test_cis () =
+  Ezfio.set_file "F2.ezfio" ;
+  let b = Input.Cis_dressed.read ()
+  in
+  print_endline (Input.Cis_dressed.to_string b);
+;;
+
+test_cis ();;