Added -state option to qp_edit

ocaml/Input_determinants_by_hand.ml

@@ -20,6 +20,7 @@ module Determinants_by_hand : sig
   val of_rst : Rst_string.t -> t option
   val read_n_int : unit -> N_int_number.t
   val update_ndet : Det_number.t -> unit
+  val extract_state : States_number.t -> unit
 end = struct
   type t = 
     { n_int                  : N_int_number.t;
@@ -132,12 +133,12 @@ end = struct
     |> Array.map ~f:Det_coef.of_float
   ;;
 
-  let write_psi_coef ~n_det c =
+  let write_psi_coef ~n_det ~n_states c =
     let n_det = Det_number.to_int n_det
     and c = Array.to_list c
             |> List.map ~f:Det_coef.to_float
     and n_states = 
-      read_n_states () |> States_number.to_int
+      States_number.to_int n_states
     in
     Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
     |> Ezfio.set_determinants_psi_coef 
@@ -233,7 +234,7 @@ end = struct
      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_coef ~n_det:n_det ~n_states:n_states psi_coef ;
      write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
   ;;
 
@@ -455,6 +456,7 @@ psi_det                = %s
   ;;
 
   let update_ndet n_det_new =
+    Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new);
     let n_det_new =
       Det_number.to_int n_det_new
     in
@@ -487,6 +489,36 @@ psi_det                = %s
     write new_det
   ;;
 
+  let extract_state istate =
+    Printf.printf "Extracting state %d\n" (States_number.to_int istate);
+    let det =
+      read ()
+    in
+    let n_det, n_states =
+      Det_number.to_int det.n_det,
+      States_number.to_int det.n_states
+    in
+    if (States_number.to_int istate) > n_states then
+      failwith "State to extract should not be greater than n_states"
+    ;
+    let j =
+      (States_number.to_int istate) - 1
+    in
+    begin
+      if (j>0) then
+        let ishift =
+          j*n_det
+        in
+        for i=0 to (n_det-1) do
+          det.psi_coef.(i) <- det.psi_coef.(i+ishift)
+        done
+    end;
+    let new_det =
+      { det with n_states = (States_number.of_int 1) }
+    in
+    write new_det
+  ;;
+
 end
 
 

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -32,7 +32,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
   sum2above = 0d0
   Nabove = 0d0
 
-  provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral
+  provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight
 
   !call random_seed()
   
@@ -515,8 +515,10 @@ end subroutine
     pt2_cweight(i) = pt2_cweight(i-1) + psi_coef_generators(i,1)**2
   end do
   
-  pt2_weight = pt2_weight / pt2_cweight(N_det_generators)
-  pt2_cweight = pt2_cweight / pt2_cweight(N_det_generators)
+  do i=1,N_det_generators
+    pt2_weight(i)  = pt2_weight(i) / pt2_cweight(N_det_generators)
+    pt2_cweight(i) = pt2_cweight(i) / pt2_cweight(N_det_generators)
+  enddo
   
   norm_left = 1d0
   

scripts/ezfio_interface/qp_edit_template

@@ -144,13 +144,13 @@ let create_temp_file ezfio_filename fields =
                                                  
 
 
-let run check_only ?ndet ezfio_filename =
+let run check_only ?ndet ?state ezfio_filename =
 
   (* Set check_only if the arguments are not empty *)
   let check_only =
-    match ndet with
-    | None -> check_only
-    | Some _ -> true
+    match ndet, state with
+    | None, None -> check_only
+    | _ -> true
   in
 
   (* Open EZFIO *)
@@ -165,6 +165,12 @@ let run check_only ?ndet ezfio_filename =
     | Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n)
   end;
 
+  begin
+    match state with
+    | None -> ()
+    | Some n -> Input.Determinants_by_hand.extract_state (States_number.of_int n)
+  end;
+
 
   (*
   let output = (file_header ezfio_filename) :: (
@@ -244,6 +250,8 @@ let spec =
      ~doc:"Checks the input data"
   +> flag "ndet" (optional int)
      ~doc:"int Truncate the wavefunction to the target number of determinants"
+  +> flag "state" (optional int)
+     ~doc:"int Pick the state as a new wavefunction."
   +> anon ("ezfio_file" %: string)
 
 
@@ -262,9 +270,9 @@ Edit input data
        with
        | _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
     *)
-    (fun c ndet ezfio_file () ->
+    (fun c ndet state ezfio_file () ->
        try
-          run c ?ndet ezfio_file ;
+          run c ?ndet ?state ezfio_file ;
           (* create_backup ezfio_file; *)
        with
        | Failure exc