From 8e55dc9f3386c2e2ee9601d58821118fb74bd23a Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 12 Nov 2014 10:34:54 +0100
Subject: [PATCH] Added Hartree_fock to qp_edit

---
 ocaml/Input_hartree_fock.ml | 27 ++++++++++++++++++++++++---
 ocaml/qp_edit.ml            |  8 +++++---
 2 files changed, 29 insertions(+), 6 deletions(-)

diff --git a/ocaml/Input_hartree_fock.ml b/ocaml/Input_hartree_fock.ml
index bd92e69b..56b18b31 100644
--- a/ocaml/Input_hartree_fock.ml
+++ b/ocaml/Input_hartree_fock.ml
@@ -8,7 +8,8 @@ module Hartree_fock : sig
       thresh_scf         : Threshold.t;
     } with sexp
   ;;
-  val read : unit -> t
+  val read  : unit -> t
+  val write : t -> unit
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
   val of_rst : Rst_string.t -> t 
@@ -31,14 +32,25 @@ end = struct
     |> Strictly_positive_int.of_int
   ;;
 
-  let read_thresh_scf() = 
+  let write_n_it_scf_max n_it_scf_max = 
+    Strictly_positive_int.to_int n_it_scf_max
+    |> Ezfio.set_hartree_fock_n_it_scf_max
+  ;;
+
+  let read_thresh_scf () = 
     if not (Ezfio.has_hartree_fock_thresh_scf()) then
        get_default "thresh_scf"
        |> Float.of_string
        |> Ezfio.set_hartree_fock_thresh_scf
     ;
     Ezfio.get_hartree_fock_thresh_scf ()
-    |> Threshold.of_float ;;
+    |> Threshold.of_float
+  ;;
+
+  let write_thresh_scf thresh_scf =
+    Threshold.to_float thresh_scf
+    |> Ezfio.set_hartree_fock_thresh_scf
+  ;;
 
 
   let read () = 
@@ -47,6 +59,15 @@ end = struct
     }
   ;;
 
+
+  let write { n_it_scf_max ;
+              thresh_scf ;
+            } =
+    write_n_it_scf_max n_it_scf_max;
+    write_thresh_scf   thresh_scf
+  ;;
+
+
   let to_string b =
     Printf.sprintf "
 n_it_scf_max = %s
diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml
index c922b83b..9d151a1c 100644
--- a/ocaml/qp_edit.ml
+++ b/ocaml/qp_edit.ml
@@ -83,9 +83,11 @@ let set str s =
   in
   match s with
   (*
-  | Hartree_fock ->
   | Mo_basis ->
     *)
+  | Hartree_fock ->
+      Input.Hartree_fock.of_rst str 
+      |> Input.Hartree_fock.write
   | Full_ci ->
       Input.Full_ci.of_rst str 
       |> Input.Full_ci.write
@@ -134,7 +136,6 @@ let run ezfio_filename =
     List.map ~f:get [
       Ao_basis ; 
       Mo_basis ; 
-      Hartree_fock ;
     ])
    in
   String.concat output
@@ -145,8 +146,9 @@ let run ezfio_filename =
       Nuclei ;
       Electrons ;
       Bielec_integrals ;
-      Full_ci ;
+      Hartree_fock ;
       Cisd_sc2 ;
+      Full_ci ;
       Determinants ;
   ]
   in