From 377831ff6f18c0cbb36b5a86b8cf82dcc2a41b6b Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Fri, 15 Jan 2016 11:52:32 +0100
Subject: [PATCH] Add qmcpack pack converter

---
 ocaml/qp_edit.ml                         | 40 ++++++++++++------------
 scripts/qp_convert_qmcpack_from_ezfio.py |  1 +
 2 files changed, 21 insertions(+), 20 deletions(-)
 create mode 100755 scripts/qp_convert_qmcpack_from_ezfio.py

diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml
index c927d3e9..5b5ff95b 100644
--- a/ocaml/qp_edit.ml
+++ b/ocaml/qp_edit.ml
@@ -13,31 +13,31 @@ This file is autogenerad by
 (** Keywords used to define input sections *)
 type keyword = 
 | Ao_basis
-| Determinants
 | Determinants_by_hand
 | Electrons
-| Hartree_fock
-| Integrals_bielec
 | Mo_basis
 | Nuclei
+| Determinants
 | Perturbation
-| Properties
 | Pseudo
+| Integrals_bielec
+| Properties
+| Hartree_fock
 ;;
 
 
 let keyword_to_string = function
 | Ao_basis              -> "AO basis"
 | Determinants_by_hand  -> "Determinants_by_hand"
-| Determinants -> "Determinants"
 | Electrons             -> "Electrons"
-| Hartree_fock -> "Hartree_fock"
-| Integrals_bielec -> "Integrals_bielec"
 | Mo_basis              -> "MO basis"
 | Nuclei                -> "Molecule"
+| Determinants -> "Determinants"
 | Perturbation -> "Perturbation"
-| Properties -> "Properties"
 | Pseudo -> "Pseudo"
+| Integrals_bielec -> "Integrals_bielec"
+| Properties -> "Properties"
+| Hartree_fock -> "Hartree_fock"
 ;;
 
 
@@ -88,16 +88,16 @@ let get s =
            f Determinants_by_hand.(read, to_rst)
          | Determinants ->
            f Determinants.(read, to_rst)
-         | Integrals_bielec ->
-           f Integrals_bielec.(read, to_rst)
-         | Pseudo ->
-           f Pseudo.(read, to_rst)
          | Perturbation ->
            f Perturbation.(read, to_rst)
-         | Hartree_fock ->
-           f Hartree_fock.(read, to_rst)
+         | Pseudo ->
+           f Pseudo.(read, to_rst)
+         | Integrals_bielec ->
+           f Integrals_bielec.(read, to_rst)
          | Properties ->
            f Properties.(read, to_rst)
+         | Hartree_fock ->
+           f Hartree_fock.(read, to_rst)
       end
     with
     | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@@ -136,11 +136,11 @@ let set str s =
       let open Input in
         match s with
         | Determinants -> write Determinants.(of_rst, write) s
-        | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
-        | Pseudo -> write Pseudo.(of_rst, write) s
         | Perturbation -> write Perturbation.(of_rst, write) s
-        | Hartree_fock -> write Hartree_fock.(of_rst, write) s
+        | Pseudo -> write Pseudo.(of_rst, write) s
+        | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
         | Properties -> write Properties.(of_rst, write) s
+        | Hartree_fock -> write Hartree_fock.(of_rst, write) s
         | Electrons        -> write Electrons.(of_rst, write) s
         | Determinants_by_hand     -> write Determinants_by_hand.(of_rst, write) s
         | Nuclei           -> write Nuclei.(of_rst, write) s
@@ -189,11 +189,11 @@ let run check_only ezfio_filename =
       Ao_basis;
       Electrons ;
       Determinants ; 
-      Integrals_bielec ; 
-      Pseudo ; 
       Perturbation ; 
-      Hartree_fock ; 
+      Pseudo ; 
+      Integrals_bielec ; 
       Properties ; 
+      Hartree_fock ; 
       Mo_basis;
       Determinants_by_hand ;
   ]
diff --git a/scripts/qp_convert_qmcpack_from_ezfio.py b/scripts/qp_convert_qmcpack_from_ezfio.py
new file mode 100755
index 00000000..693737ff
--- /dev/null
+++ b/scripts/qp_convert_qmcpack_from_ezfio.py
@@ -0,0 +1 @@
+#!/usr/bin/python
\ No newline at end of file