Working on ocaml input

ocaml/Input.ml

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

ocaml/Input_ao_basis.ml

@@ -19,6 +19,8 @@ end = struct
     }
   ;;
 
+  let get_default = Qpackage.get_ezfio_default "ao_basis";;
+
   let read_ao_basis () = 
     if not (Ezfio.has_ao_basis_ao_basis ()) then
        Ezfio.set_ao_basis_ao_basis ""

ocaml/Input_bitmasks.ml

@@ -0,0 +1,100 @@
+open Qptypes;;
+open Qputils;;
+open Core.Std;;
+
+module Bitmasks : sig
+  type t
+  val read : unit -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+    { n_int              : N_int_number.t;
+      bit_kind           : Bit_kind.t;
+      n_mask_gen         : Strictly_positive_int.t;
+      generators         : int64 array;
+      (*
+      n_mask_ref         : Strictly_positive_int.t;
+      reference          : int64 array;
+      *)
+    }
+  ;;
+
+  let get_default = Qpackage.get_ezfio_default "bitmasks";;
+
+  let read_n_int () = 
+    if not (Ezfio.has_bitmasks_n_int()) then
+       Ezfio.get_mo_basis_mo_tot_num ()
+       |> Bitlist.n_int_of_mo_tot_num 
+       |> N_int_number.to_int
+       |> Ezfio.set_bitmasks_n_int 
+    ;
+    Ezfio.get_bitmasks_n_int ()
+    |> N_int_number.of_int
+  ;;
+
+  let read_bit_kind () =
+    if not (Ezfio.has_bitmasks_bit_kind ()) then
+      Lazy.force Qpackage.bit_kind
+      |> Bit_kind.to_int
+      |> Ezfio.set_bitmasks_bit_kind 
+    ;
+    Ezfio.get_bitmasks_bit_kind ()
+    |> Bit_kind.of_int
+  ;;
+
+  let read_n_mask_gen () =
+    if not (Ezfio.has_bitmasks_n_mask_gen ()) then
+      Ezfio.set_bitmasks_n_mask_gen 1
+    ;
+    Ezfio.get_bitmasks_n_mask_gen ()
+    |> Strictly_positive_int.of_int
+  ;;
+
+
+  let read_generators () =
+    if not (Ezfio.has_bitmasks_generators ()) then
+      begin
+      let n_int = read_n_int () in
+      let range = "[1-"^
+        (Int.to_string (Ezfio.get_mo_basis_mo_tot_num ()))^"]" in
+      let act = MO_class.create_active range 
+        |> MO_class.to_bitlist n_int 
+      in
+      let result = [ act ; act ; act ; act ; act ; act ] 
+      |> List.map ~f:(fun x ->
+         let y = Bitlist.to_int64_list x in y@y )
+      |> List.concat
+      in
+      let generators = Ezfio.ezfio_array_of_list ~rank:4
+        ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
+      in
+      Ezfio.set_bitmasks_generators generators
+      end;
+    (Ezfio.get_bitmasks_generators ()).Ezfio.data
+    |> Ezfio.flattened_ezfio_data 
+  ;;
+
+  let read () = 
+    { n_int              = read_n_int ();
+      bit_kind           = read_bit_kind ();
+      n_mask_gen         = read_n_mask_gen ();
+      generators         = read_generators ();
+    }
+  ;;
+
+  let to_string b =
+    Printf.sprintf "
+n_int              = %s
+bit_kind           = %s
+n_mask_gen         = %s
+generators         = %s
+"
+        (N_int_number.to_string b.n_int)
+        (Bit_kind.to_string b.bit_kind)
+        (Strictly_positive_int.to_string b.n_mask_gen)
+        (Array.to_list b.generators
+         |> List.map ~f:(fun x-> Int64.to_string x) 
+         |> String.concat ~sep:", ")
+end
+
+

ocaml/Qpackage.ml

@@ -12,7 +12,7 @@ Please source the quantum_package.rc file."
 ;;
 
 let bit_kind_size = lazy (
-  let filename = root / "src/Bitmask/bitmasks_module.f90" in
+  let filename = root^"/src/Bitmask/bitmasks_module.f90" in
   if not (Sys.file_exists_exn filename) then
      raise (Failure ("File "^filename^" not found"));
 
@@ -41,8 +41,16 @@ let bit_kind_size = lazy (
   get_data lines )
 ;;
 
+let bit_kind = lazy (
+  Lazy.force bit_kind_size
+  |> Bit_kind_size.to_int
+  |> fun x -> x / 8
+  |> Bit_kind.of_int
+  )
+;;
+
 let executables = lazy (
-  let filename = root / "data/executables" 
+  let filename = root^"/data/executables" 
   and func in_channel =
     In_channel.input_lines in_channel
      |> List.map ~f:(fun x ->
@@ -64,7 +72,7 @@ let executables = lazy (
 
 
 let get_ezfio_default directory data =
-  let filename = root / "data/ezfio_defaults" in
+  let filename = root^"/data/ezfio_defaults" in
   let lines = In_channel.with_file filename ~f:(fun in_channel ->
     In_channel.input_lines in_channel) in
   let rec find_dir = function

ocaml/Qputils.ml

@@ -1,5 +1,3 @@
-let (/) (a:string) (b:string) = a^"/"^b;;
-
 let rec transpose = function
 | []          -> []
 | []::tail    -> transpose tail

ocaml/qp_create_ezfio_from_xyz.ml

@@ -21,7 +21,7 @@ let run ?o b c m xyz_file =
   (* Open basis set channel *)
   let basis_channel =
     In_channel.create
-      (Qpackage.root / "data/basis" / (String.lowercase b))
+      (Qpackage.root ^ "/data/basis/" ^ (String.lowercase b))
   in
 
   (* Read molecule *)

ocaml/qp_run.ml

@@ -20,15 +20,15 @@ let run exe ezfio_file =
   Printf.printf "===============\nQuantum Package\n===============\n\n";
   Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
 
-  let output_dir = ezfio_file / "output" in
+  let output_dir = ezfio_file^"/output" in
   if (Sys.file_exists_exn output_dir) then
     begin
       Sys.ls_dir output_dir
-      |> List.iter ~f:(fun x -> Sys.remove (output_dir / x));
+      |> List.iter ~f:(fun x -> Sys.remove (output_dir^"/"^x));
       Unix.rmdir output_dir
     end;
   
-  let fifo_name = ezfio_file / ".fifo" in
+  let fifo_name = ezfio_file^"/.fifo" in
   if (Sys.file_exists_exn fifo_name) then
     Sys.remove fifo_name;
   Unix.mkfifo ~perm:0o664 fifo_name;

ocaml/qp_set_mo_class.ml

@@ -195,7 +195,7 @@ let ezfio_file =
     match Sys.is_directory filename with
     | `Yes -> 
         begin
-          match Sys.is_file (filename / ".version") with
+          match Sys.is_file (filename ^ "/.version") with
           | `Yes -> filename
           | _ -> failure filename
         end
@@ -213,7 +213,7 @@ let default range =
     match Sys.is_directory filename with
     | `Yes -> 
         begin
-          match Sys.is_file (filename / ".version") with
+          match Sys.is_file (filename^"/.version") with
           | `Yes -> filename
           | _ -> failure filename
         end

ocaml/test_basis.ml

@@ -6,7 +6,7 @@ let test_module () =
   
     let basis_channel =
       let b = "cc-pvdz" in
-      In_channel.create (Qpackage.root / "data/basis" / (String.lowercase b))
+      In_channel.create (Qpackage.root^"/data/basis/"^(String.lowercase b))
     in
 
     let molecule =

ocaml/test_input.ml

@@ -12,4 +12,11 @@ let test_bielec_intergals () =
   print_endline (Input.Bielec_integrals.to_string b);
 ;;
 
-test_bielec_intergals ();;
+let test_bitmasks () =
+  Ezfio.set_file "F2.ezfio" ;
+  let b = Input.Bitmasks.read ()
+  in
+  print_endline (Input.Bitmasks.to_string b);
+;;
+
+test_bitmasks ();;