Determinants are read from rst file

ocaml/Bitlist.ml

@@ -1,4 +1,5 @@
 open Qptypes;;
+open Core.Std;;
 
 (*
 Type for bits strings
@@ -20,6 +21,13 @@ let to_string b =
   do_work "" b
 ;;
 
+let of_string ?(zero='0') ?(one='1') s =
+  String.to_list s
+  |> List.rev_map ~f:( fun c ->
+     if (c = zero) then Bit.Zero
+     else if (c = one) then Bit.One
+     else (failwith ("Error in string "^s) ) )
+;;
 
 (* Create a bit list from an int64 *)
 let of_int64 i = 
@@ -27,7 +35,7 @@ let of_int64 i =
   | 0L -> [ Bit.Zero ]
   | 1L -> [ Bit.One ]
   | i -> let b =
-    match (Int64.logand i 1L ) with
+    match (Int64.bit_and i 1L ) with
     | 0L -> Bit.Zero
     | 1L -> Bit.One 
     | _ -> raise (Failure "i land 1 not in (0,1)")  
@@ -51,15 +59,14 @@ let to_int64 l =
   let rec do_work accu = function
     | [] -> accu
     | Bit.Zero::tail -> do_work Int64.(shift_left accu 1) tail
-    | Bit.One::tail  -> do_work Int64.(logor one (shift_left accu 1)) tail
+    | Bit.One::tail  -> do_work Int64.(bit_or one (shift_left accu 1)) tail
   in do_work Int64.zero (List.rev l)
 ;;
 
 (* Create a bit list from a list of int64 *)
 let of_int64_list l = 
-  let list_of_lists = List.map of_int64 l in
+  List.map ~f:of_int64 l 
-(*  let result = List.rev list_of_lists in *)
+  |> List.concat
-  List.flatten list_of_lists
 ;;
 
 (* Compute n_int *)
@@ -92,15 +99,15 @@ let to_int64_list l =
   in
   let l = do_work [] [] 1 l
   in
-  List.rev_map to_int64 l
+  List.rev_map ~f:to_int64 l
 ;;
 
 (* Create a bit list from a list of MO indices *)
 let of_mo_number_list n_int l = 
   let n_int = N_int_number.to_int n_int in
   let length = n_int*64 in
-  let a = Array.make length (Bit.Zero) in
+  let a = Array.create length (Bit.Zero) in
-  List.iter (fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
+  List.iter ~f:(fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
   Array.to_list a
 ;;
 
@@ -162,30 +169,4 @@ let popcnt b =
   in popcnt 0 b
 ;;
 
-let test_module () = 
-  let test = of_int64_list ([-1231L;255L]) in
-  print_string (to_string test);
-  print_newline ();
-  print_string (string_of_int (String.length (to_string test)));
-  print_newline ();
-  print_string ( Bit.to_string Bit.One );
-
-  let a = of_int64_list ([-1L;0L]) 
-  and b = of_int64_list ([128L;127L])
-  in begin
-   print_newline ();
-   print_newline ();
-   print_string (to_string a);
-   print_newline ();
-   print_string (to_string b);
-   print_newline ();
-   print_string (to_string (and_operator a b));
-   print_newline ();
-   print_string (to_string (or_operator a b));
-   print_newline ();
-   print_string (to_string (xor_operator a b));
-   print_string (to_string a);
-   print_int (popcnt a);
-  end
-;;
 

ocaml/Bitlist.mli

@@ -6,6 +6,9 @@ val zero : Qptypes.N_int_number.t -> t
 (** Convert to a string for printing *)
 val to_string : t -> string
 
+(** Convert to a string for printing *)
+val of_string : ?zero:char -> ?one:char -> string -> t
+
 (** int64 conversion functions *)
 
 val of_int64 : int64 -> t

ocaml/Input_determinants.ml

@@ -23,6 +23,7 @@ module Determinants : sig
   val read : unit -> t
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
+  val of_rst : Rst_string.t -> t 
 end = struct
   type t = 
     { n_int                  : N_int_number.t;
@@ -251,7 +252,7 @@ end = struct
     let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
     let det_text = 
       List.map2_exn ~f:(fun coef det ->
-        Printf.sprintf "  %f\n%s\n"
+        Printf.sprintf "  %F\n%s\n"
         (Det_coef.to_float coef)
         (Determinant.to_string ~mo_tot_num:mo_tot_num det 
          |> String.split ~on:'\n'
@@ -273,27 +274,27 @@ Label of the MOs on which the determinants were computed ::
 Force the selected wave function to be an eigenfunction of S^2.
 If true, input the expected value of S^2 ::
 
-  s2_eig                 = %s
+  s2_eig      = %s
-  expected_s2            = %s
+  expected_s2 = %s
 
 Thresholds on generators and selectors (fraction of the norm) ::
 
-  threshold_generators   = %s
+  threshold_generators = %s
-  threshold_selectors    = %s
+  threshold_selectors  = %s
 
 Number of requested states, and number of states used for the
 Davidson diagonalization ::
 
-  n_states               = %s
+  n_states      = %s
-  n_states_diag          = %s
+  n_states_diag = %s
 
 Maximum size of the Hamiltonian matrix that will be fully diagonalized ::
 
-  n_det_max_jacobi       = %s
+  n_det_max_jacobi = %s
 
 Number of determinants ::
 
-  n_det                  = %s
+  n_det = %s
 
 Determinants ::
 
@@ -350,6 +351,89 @@ psi_det                = %s
        ~mo_tot_num:mo_tot_num) |> String.concat ~sep:"\n\n")
   ;;
 
+  let of_rst r =
+    let r = Rst_string.to_string r
+    in
+
+    (* Split into header and determinants data *)
+    let idx = String.substr_index_exn r ~pos:0 ~pattern:"\nDeterminants"
+    in
+    let (header, dets) = 
+       (String.prefix r idx, String.suffix r ((String.length r)-idx) )
+    in
+
+    (* Handle header *)
+    let header = r
+    |> String.split ~on:'\n'
+    |> List.filter ~f:(fun line ->
+        if (line = "") then
+          false
+        else
+          ( (String.contains line '=') && (line.[0] = ' ') )
+       )
+    |> List.map ~f:(fun line ->
+        "("^(
+        String.tr line ~target:'=' ~replacement:' '
+        |> String.strip
+        )^")" )
+    |> String.concat 
+    in
+
+    (* Handle determinant coefs *)
+    let dets = match ( dets
+    |> String.split ~on:'\n'
+    |> List.map ~f:(String.strip)
+    ) with 
+    | _::lines -> lines 
+    | _ -> failwith "Error in determinants"
+    in
+
+    let psi_coef = 
+      let rec read_coefs accu = function
+      | [] -> List.rev accu
+      | ""::c::tail -> 
+          read_coefs (c::accu) tail
+      | _::tail -> read_coefs accu tail
+      in
+      let a = read_coefs [] dets
+      |> String.concat ~sep:" "
+      in
+      "(psi_coef ("^a^"))"
+    in
+
+    (* Handle determinants *)
+    let psi_det = 
+      let rec read_dets accu = function
+      | [] -> List.rev accu
+      | ""::c::alpha::beta::tail -> 
+          begin
+            let alpha = String.rev alpha |> Bitlist.of_string ~zero:'-' ~one:'+'
+            and beta  = String.rev beta  |> Bitlist.of_string ~zero:'-' ~one:'+'
+            in
+            let newdet = Determinant.of_bitlist_couple (alpha,beta) 
+            |> Determinant.sexp_of_t |> Sexplib.Sexp.to_string
+            in
+            read_dets (newdet::accu) tail
+          end
+      | _::tail -> read_dets accu tail
+      in
+      let a = read_dets [] dets
+      |> String.concat 
+      in
+      "(psi_det ("^a^"))"
+    in
+
+    let bitkind = Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
+      |> Bit_kind.to_int)
+    and n_int = Printf.sprintf "(n_int %d)" (N_int_number.get_max ()) in
+    let s = String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det]
+    in
+    ("("^s^")")
+    |> print_endline ;
+    Sexp.of_string ("("^s^")")
+    |> t_of_sexp
+  ;;
+
 end
 
 

ocaml/MO_label.ml

@@ -5,6 +5,7 @@ type t =
 | Canonical
 | Natural
 | Localized
+| Orthonormalized
 | None
 with sexp
 ;;
@@ -12,6 +13,7 @@ with sexp
 let to_string = function
   | Guess     -> "Guess"
   | Canonical -> "Canonical"
+  | Orthonormalized -> "Orthonormalized"
   | Natural   -> "Natural"
   | Localized -> "Localized"
   | None      -> "None"
@@ -23,7 +25,8 @@ let of_string  s =
   | "canonical" -> Canonical
   | "natural"   -> Natural
   | "localized" -> Localized
+  | "orthonormalized" -> Orthonormalized
   | "none"      -> None
   | _ -> failwith "MO_label should be one of:
-    Guess | Canonical | Natural | Localized | None."
+    Guess | Orthonormalized | Canonical | Natural | Localized | None."
 ;;

ocaml/MO_label.mli

@@ -3,6 +3,7 @@ type t =
   | Canonical
   | Natural
   | Localized
+  | Orthonormalized
   | None
 with sexp
 

ocaml/Makefile

@@ -10,8 +10,8 @@ endif
 
 LIBS=
 PKGS=
-OCAMLCFLAGS=-g
+OCAMLCFLAGS="-g"
-OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags -g 
+OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS)
 MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml
 MLIFILES=$(wildcard *.mli) 
 ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))

ocaml/qptypes_generator.ml

@@ -229,8 +229,9 @@ let parse_input_ezfio input=
         and msg = d
         in 
         let name :: typ :: ezfio_func :: min :: max :: msg :: [] = 
-            name :: typ :: ezfio_func :: min :: max :: msg :: []
+        match (name :: typ :: ezfio_func :: min :: max :: msg :: []) with
-           |> List.map ~f:String.strip 
+        | l -> List.map ~f:String.strip  l
+        | _ -> assert false
         in
         Printf.sprintf ezfio_template 
           name typ typ typ typ typ typ typ typ (String.capitalize typ)

ocaml/test_input.ml

@@ -41,7 +41,14 @@ let test_dets () =
   Ezfio.set_file "F2.ezfio" ;
   let b = Input.Determinants.read ()
   in
-  print_endline (Input.Determinants.to_string b);
+  print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ;
+  print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ;
+  let r = Input.Determinants.to_rst b in
+  let b2 = Input.Determinants.of_rst r in
+  if (b2 = b) then
+    print_endline "OK"
+  else
+    print_endline "Failed"
 ;;
 
 let test_cisd_sc2 () =
@@ -130,5 +137,5 @@ test_nucl ();
 test_bielec_intergals ();;
 test_electrons();
 *)
+test_dets ();
 
-test_ao();