Truncate wave function with -ndet flag of qp_edit

ocaml/Input_determinants_by_hand.ml

@@ -7,6 +7,7 @@ module Determinants_by_hand : sig
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
@@ -18,11 +19,13 @@ module Determinants_by_hand : sig
   val to_rst : t -> Rst_string.t
   val of_rst : Rst_string.t -> t option
   val read_n_int : unit -> N_int_number.t
+  val update_ndet : Det_number.t -> unit
 end = struct
   type t = 
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
@@ -200,6 +203,7 @@ end = struct
           expected_s2            = read_expected_s2 ()          ;
           psi_coef               = read_psi_coef ()             ;
           psi_det                = read_psi_det ()              ;
+          n_states               = read_n_states ()             ;
         }
     else
       failwith "No molecular orbitals, so no determinants"
@@ -222,10 +226,12 @@ end = struct
               expected_s2          ;
               psi_coef             ;
               psi_det              ;
+              n_states             ;
             } =
      write_n_int n_int ;
      write_bit_kind bit_kind;
      write_n_det n_det;
+     write_n_states n_states;
      write_expected_s2 expected_s2;
      write_psi_coef ~n_det:n_det psi_coef ;
      write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
@@ -298,6 +304,7 @@ Determinants ::
 n_int                  = %s
 bit_kind               = %s
 n_det                  = %s
+n_states               = %s
 expected_s2            = %s
 psi_coef               = %s
 psi_det                = %s
@@ -305,6 +312,7 @@ psi_det                = %s
      (b.n_int         |> N_int_number.to_string)
      (b.bit_kind      |> Bit_kind.to_string)
      (b.n_det         |> Det_number.to_string)
+     (b.n_states      |> States_number.to_string)
      (b.expected_s2   |> Positive_float.to_string)
      (b.psi_coef  |> Array.to_list |> List.map ~f:Det_coef.to_string
       |> String.concat ~sep:", ")
@@ -433,14 +441,52 @@ psi_det                = %s
       |> Bit_kind.to_int)
     and n_int =
       Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
+    and n_states =
+      Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
     in
     let s = 
-       String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det]
+       String.concat [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
     in
 
+
+
+
     Generic_input_of_rst.evaluate_sexp t_of_sexp s
   ;;
 
+  let update_ndet n_det_new =
+    let n_det_new =
+      Det_number.to_int n_det_new
+    in
+    let det =
+      read ()
+    in
+    let n_det_old, n_states =
+      Det_number.to_int det.n_det,
+      States_number.to_int det.n_states
+    in
+    if n_det_new = n_det_old then
+      ()
+    ;
+    if n_det_new > n_det_new then
+      failwith @@ Printf.sprintf "Requested n_det should be less than %d" n_det_old
+    ;
+    for j=0 to (n_states-1) do
+      let ishift_old, ishift_new =
+        j*n_det_old,
+        j*n_det_new
+      in
+      for i=0 to (n_det_new-1) do
+        det.psi_coef.(i+ishift_new) <- det.psi_coef.(i+ishift_old)
+      done
+    done
+    ;
+    let new_det =
+      { det with n_det = (Det_number.of_int n_det_new) }
+    in
+    write new_det
+  ;;
+
 end
 
 

scripts/ezfio_interface/qp_convert_output_to_ezfio.py

@@ -3,7 +3,7 @@
 convert output of gamess/GAU$$IAN to ezfio
 
 Usage:
-    qp_convert_output_to_ezfio.py <file.out> [--ezfio=<ezfio_directory>]
+    qp_convert_output_to_ezfio.py <file.out> [-o <ezfio_directory>]
 
 Option:
     file.out is the file to check (like gamess.out)
@@ -431,8 +431,8 @@ if __name__ == '__main__':
 
     file_ = get_full_path(arguments['<file.out>'])
 
-    if arguments["--ezfio"]:
-        ezfio_file = get_full_path(arguments["--ezfio"])
+    if arguments["-o"]:
+        ezfio_file = get_full_path(arguments["<ezfio_directory>"])
     else:
         ezfio_file = "{0}.ezfio".format(file_)
 

scripts/ezfio_interface/qp_edit_template

@@ -1,6 +1,10 @@
-open Qputils;;
-open Qptypes;;
-open Core.Std;;
+(*
+  vim::syntax=ocaml
+ *)
+
+open Qputils
+open Qptypes
+open Core.Std
 
 (** Interactive editing of the input.
 
@@ -18,7 +22,7 @@ type keyword =
 | Mo_basis
 | Nuclei
 {keywords}
-;;
+
 
 
 let keyword_to_string = function
@@ -28,7 +32,7 @@ let keyword_to_string = function
 | Mo_basis              -> "MO basis"
 | Nuclei                -> "Molecule"
 {keywords_to_string}
-;;
+
 
 
 
@@ -42,7 +46,7 @@ let file_header filename =
 Editing file `%s`
 
 " filename
-;;
+
   
 
 (** Creates the header of a section *)
@@ -50,7 +54,7 @@ let make_header kw =
   let s = keyword_to_string kw in
   let l = String.length s in
   "\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n"
-;;
+
 
 
 (** Returns the rst string of section [s] *)
@@ -82,7 +86,7 @@ let get s =
     | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
   in 
   rst
-;;
+
 
 
 (** Applies the changes from the string [str] corresponding to section [s] *)
@@ -121,7 +125,7 @@ let set str s =
         | Ao_basis         -> () (* TODO *)
         | Mo_basis         -> () (* TODO *)
     end
-;;
+
 
 
 (** Creates the temporary file for interactive editing *)
@@ -135,11 +139,19 @@ let create_temp_file ezfio_filename fields =
       )
   end
   ; temp_filename
-;;
 
 
+                                                 
 
-let run check_only ezfio_filename =
+
+let run check_only ?ndet ezfio_filename =
+
+  (* Set check_only if the arguments are not empty *)
+  let check_only =
+    match ndet with
+    | None -> check_only
+    | Some _ -> true
+  in
 
   (* Open EZFIO *)
   if (not (Sys.file_exists_exn ezfio_filename)) then
@@ -147,6 +159,13 @@ let run check_only ezfio_filename =
 
   Ezfio.set_file ezfio_filename;
 
+  begin
+    match ndet with
+    | None -> ()
+    | Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n)
+  end;
+
+
   (*
   let output = (file_header ezfio_filename) :: (
     List.map ~f:get [
@@ -196,7 +215,7 @@ let run check_only ezfio_filename =
 
   (* Remove temp_file *)
   Sys.remove temp_filename
-;;
+
 
 
 (** Create a backup file in case of an exception *)
@@ -207,7 +226,7 @@ let create_backup ezfio_filename =
   "
     ezfio_filename ezfio_filename ezfio_filename
   |> Sys.command_exn
-;;
+
 
 
 (** Restore the backup file when an exception occuprs *)
@@ -215,7 +234,7 @@ let restore_backup ezfio_filename =
   Printf.sprintf "tar -zxf %s/backup.tgz"
     ezfio_filename 
   |> Sys.command_exn
-;;
+
 
 
 let spec =
@@ -223,12 +242,10 @@ let spec =
   empty 
   +> flag "-c" no_arg
      ~doc:"Checks the input data"
-(*
-  +> flag "o" (optional string)
-     ~doc:"Prints output data"
-*)
+  +> flag "ndet" (optional int)
+     ~doc:"int Truncate the wavefunction to the target number of determinants"
   +> anon ("ezfio_file" %: string)
-;;
+
 
 let command = 
     Command.basic 
@@ -245,9 +262,9 @@ Edit input data
        with
        | _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
     *)
-    (fun c ezfio_file () ->
+    (fun c ndet ezfio_file () ->
        try
-          run c ezfio_file ;
+          run c ?ndet ezfio_file ;
           (* create_backup ezfio_file; *)
        with
        | Failure exc 
@@ -268,12 +285,12 @@ Edit input data
            raise e
          end
     )
-;;
+
 
 let () =
   Command.run command;
   exit 0
-;;
+