pretty printing of MOs

Makefile

@@ -53,7 +53,9 @@ bin/m4:
 	QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log
 
 
-ocaml: ocaml/Qptypes.ml curl m4
+ocaml: curl m4
+	rm ocaml/Qptypes.ml
+	$(MAKE) ocaml/Qptypes.ml
 
 ocaml/Qptypes.ml: 
 	$(info $(BLUE)===== Installing ocaml =====$(BLACK))

ocaml/Input_mo_basis.ml

@@ -5,19 +5,20 @@ open Core.Std;;
 module Mo_basis : sig
   type t = 
     { mo_tot_num      : MO_number.t ;
-      mo_label        : Non_empty_string.t;
+      mo_label        : MO_label.t;
-      mo_occ          : Positive_float.t array;
+      mo_occ          : MO_occ.t array;
-      mo_coef         : MO_coef.t array;
+      mo_coef         : (MO_coef.t array) array;
     } with sexp
   ;;
   val read : unit -> t
   val to_string : t -> string
+  val debug : t -> string
 end = struct
   type t = 
     { mo_tot_num      : MO_number.t ;
-      mo_label        : Non_empty_string.t;
+      mo_label        : MO_label.t;
-      mo_occ          : Positive_float.t array;
+      mo_occ          : MO_occ.t array;
-      mo_coef         : MO_coef.t array;
+      mo_coef         : (MO_coef.t array) array;
     } with sexp
   ;;
 
@@ -25,10 +26,10 @@ end = struct
 
   let read_mo_label () = 
     if not (Ezfio.has_mo_basis_mo_label ()) then
-       Ezfio.set_mo_basis_mo_label "Unknown"
+       Ezfio.set_mo_basis_mo_label "None"
     ;
     Ezfio.get_mo_basis_mo_label ()
-    |> Non_empty_string.of_string
+    |> MO_label.of_string
   ;;
 
   let read_mo_tot_num () =
@@ -52,13 +53,19 @@ end = struct
       end;
     (Ezfio.get_mo_basis_mo_occ () ).Ezfio.data
     |> Ezfio.flattened_ezfio_data
-    |> Array.map ~f:Positive_float.of_float
+    |> Array.map ~f:MO_occ.of_float
   ;;
 
   let read_mo_coef () =
-    (Ezfio.get_mo_basis_mo_coef () ).Ezfio.data
+    let a = (Ezfio.get_mo_basis_mo_coef () ).Ezfio.data
     |> Ezfio.flattened_ezfio_data
     |> Array.map ~f:MO_coef.of_float
+    in
+    let mo_tot_num = read_mo_tot_num () |> MO_number.to_int in
+    let ao_num = (Array.length a)/mo_tot_num in
+    Array.init mo_tot_num ~f:(fun j ->
+      Array.sub ~pos:(j*ao_num) ~len:(ao_num) a
+    )
   ;;
 
   let read () =
@@ -69,6 +76,70 @@ end = struct
     }
   ;;
 
+  let mo_coef_to_string mo_coef =
+    let ao_num = Array.length mo_coef.(0) 
+    and mo_tot_num = Array.length mo_coef in
+    let rec print_five imin imax =
+      match (imax-imin+1) with 
+      | 1 ->
+          let header = [ Printf.sprintf "  #%15d" (imin+1) ; ] in
+          let new_lines = 
+            List.init ao_num ~f:(fun i ->
+              Printf.sprintf "  %3d %15.10f " (i+1)
+              (MO_coef.to_float mo_coef.(imin  ).(i)) )
+          in header @ new_lines
+      | 2 ->
+          let header = [ Printf.sprintf "  #%15d %15d" (imin+1) (imin+2) ; ] in
+          let new_lines = 
+            List.init ao_num ~f:(fun i ->
+              Printf.sprintf "  %3d %15.10f %15.10f" (i+1)
+              (MO_coef.to_float mo_coef.(imin  ).(i))
+              (MO_coef.to_float mo_coef.(imin+1).(i)) )
+          in header @ new_lines
+      | 3 ->
+          let header = [ Printf.sprintf "  #%15d %15d %15d"
+              (imin+1) (imin+2) (imin+3); ] in
+          let new_lines = 
+            List.init ao_num ~f:(fun i ->
+              Printf.sprintf "  %3d %15.10f %15.10f %15.10f" (i+1)
+              (MO_coef.to_float mo_coef.(imin  ).(i))
+              (MO_coef.to_float mo_coef.(imin+1).(i))
+              (MO_coef.to_float mo_coef.(imin+2).(i)) )
+          in header @ new_lines
+      | 4 ->
+          let header = [ Printf.sprintf "  #%15d %15d %15d %15d"
+              (imin+1) (imin+2) (imin+3) (imin+4) ; ] in
+          let new_lines = 
+            List.init ao_num ~f:(fun i ->
+              Printf.sprintf "  %3d %15.10f %15.10f %15.10f %15.10f" (i+1)
+              (MO_coef.to_float mo_coef.(imin  ).(i))
+              (MO_coef.to_float mo_coef.(imin+1).(i))
+              (MO_coef.to_float mo_coef.(imin+2).(i))
+              (MO_coef.to_float mo_coef.(imin+3).(i)) )
+          in header @ new_lines
+      | 5 ->
+          let header = [ Printf.sprintf "  #%15d %15d %15d %15d %15d"
+              (imin+1) (imin+2) (imin+3) (imin+4) (imin+5) ; ] in
+          let new_lines = 
+            List.init ao_num ~f:(fun i ->
+              Printf.sprintf "  %3d %15.10f %15.10f %15.10f %15.10f %15.10f" (i+1)
+              (MO_coef.to_float mo_coef.(imin  ).(i))
+              (MO_coef.to_float mo_coef.(imin+1).(i))
+              (MO_coef.to_float mo_coef.(imin+2).(i))
+              (MO_coef.to_float mo_coef.(imin+3).(i))
+              (MO_coef.to_float mo_coef.(imin+4).(i)) )
+          in header @ new_lines 
+      | _ -> assert false
+    in
+    let rec create_list accu i = 
+      if (i+5 < mo_tot_num) then
+        create_list ( (print_five i (i+4) |> String.concat ~sep:"\n")::accu ) (i+5)
+      else
+        (print_five i (mo_tot_num-1) |> String.concat ~sep:"\n")::accu |> List.rev
+    in
+    create_list [] 0 |> String.concat ~sep:"\n\n"
+  ;;
+
   let to_string b =
     Printf.sprintf "
 Label of the molecular orbitals ::
@@ -79,9 +150,13 @@ Total number of MOs ::
 
   mo_tot_num = %s
 
+MO coefficients ::
+
+%s
 "
-    (Non_empty_string.to_string b.mo_label)
+    (MO_label.to_string b.mo_label)
     (MO_number.to_string b.mo_tot_num)
+    (mo_coef_to_string b.mo_coef)
 
   ;;
 
@@ -92,12 +167,14 @@ mo_tot_num      = \"%s\"
 mo_occ          = %s
 mo_coef         = %s
 "
-    (Non_empty_string.to_string b.mo_label)
+    (MO_label.to_string b.mo_label)
     (MO_number.to_string b.mo_tot_num)
     (b.mo_occ |> Array.to_list |> List.map
-      ~f:(Positive_float.to_string) |> String.concat ~sep:", " )
+      ~f:(MO_occ.to_string) |> String.concat ~sep:", " )
-    (b.mo_coef |> Array.to_list |> List.map
+    (b.mo_coef |> Array.map
-      ~f:(MO_coef.to_string) |> String.concat ~sep:", " )
+      ~f:(fun x-> Array.map ~f:MO_coef.to_string x |> String.concat_array
+      ~sep:"," ) |>
+      String.concat_array ~sep:"\n" )
   ;;
 
 end

ocaml/MO_label.ml

@@ -0,0 +1,29 @@
+open Core.Std;;
+
+type t =
+| Guess
+| Canonical
+| Natural
+| Localized
+| None
+with sexp
+;;
+
+let to_string = function
+  | Guess     -> "Guess"
+  | Canonical -> "Canonical"
+  | Natural   -> "Natural"
+  | Localized -> "Localized"
+  | None      -> "None"
+;;
+
+let of_string  s = 
+  match String.lowercase s with 
+  | "guess"     -> Guess
+  | "canonical" -> Canonical
+  | "natural"   -> Natural
+  | "localized" -> Localized
+  | "none"      -> None
+  | _ -> failwith "MO_label should be one of:
+    Guess | Canonical | Natural | Localized | None."
+;;

ocaml/MO_label.mli

@@ -0,0 +1,14 @@
+type t =
+  | Guess
+  | Canonical
+  | Natural
+  | Localized
+  | None
+with sexp
+
+(** String representation *)
+val to_string : t -> string
+
+(** Build from string representation *)
+val of_string : string -> t
+

ocaml/qptypes_generator.ml

@@ -102,6 +102,9 @@ let input_data = "
 
 * MO_coef : float
 
+* MO_occ : float
+  assert (x >= 0.); 
+
 * AO_coef : float
 
 * AO_expo : float  

ocaml/test_determinants.ml

@@ -0,0 +1,12 @@
+open Qptypes;;
+
+let test_module () = 
+  let mo_tot_num = MO_number.of_int 10 in
+  let det =
+   [| 15L ; 7L |]
+   |> Determinant.of_int64_array (N_int_number.of_int 1)
+  in
+  Printf.printf "%s\n" (Determinant.to_string (~mo_tot_num:mo_tot_num) det)
+;;
+
+test_module ();;

ocaml/test_input.ml

@@ -75,7 +75,7 @@ let test_mo () =
   Ezfio.set_file "F2.ezfio" ;
   let b = Input.Mo_basis.read ()
   in
-  print_endline (Input.Mo_basis.to_string b);
+  print_endline (Input.Mo_basis.debug b);
 ;;
 
 let test_nucl () =
@@ -96,5 +96,5 @@ test_hf ();;
 test_mo ();;
 test_nucl ();
 *)
-test_dets();;
+test_mo();;
 

ocaml/test_mo_label.ml

@@ -0,0 +1,5 @@
+let () =
+  let m = MO_label.of_string "canonical" in
+  let s = MO_label.to_string m in
+  print_string s
+;;