From 62d3de35a2317c88160f73947f2f6e765bed412d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 29 Oct 2014 18:55:31 +0100
Subject: [PATCH] Printing of xyz in qp_edit

---
 ocaml/Input_nuclei.ml | 21 ++++++++++++++++++++-
 ocaml/Point3d.ml      |  2 +-
 ocaml/qp_edit.ml      |  5 +++++
 ocaml/test_input.ml   |  2 +-
 4 files changed, 27 insertions(+), 3 deletions(-)

diff --git a/ocaml/Input_nuclei.ml b/ocaml/Input_nuclei.ml
index 7ea73970..9a285669 100644
--- a/ocaml/Input_nuclei.ml
+++ b/ocaml/Input_nuclei.ml
@@ -82,7 +82,26 @@ nucl_coord       = %s
       ~f:(Point3d.to_string Units.Bohr) |> String.concat ~sep:"\n" )
   ;;
 
-   let to_string = debug
+   let to_string b = 
+     let nucl_num = Nucl_number.to_int b.nucl_num in
+     let text = 
+       ( Printf.sprintf "  %d\n  "
+         nucl_num 
+       ) :: (
+       List.init nucl_num ~f:(fun i->
+         Printf.sprintf "  %-3s  %d   %s"
+          (b.nucl_label.(i)  |> Element.to_string)
+          (b.nucl_charge.(i) |> Charge.to_int )
+          (b.nucl_coord.(i)  |> Point3d.to_string Units.Angstrom) )
+      ) |> String.concat ~sep:"\n"
+     in
+     Printf.sprintf "
+Nuclear coordinates in xyz format (Angstroms) ::
+
+%s
+
+" text
+     
 ;;
 end
 
diff --git a/ocaml/Point3d.ml b/ocaml/Point3d.ml
index 39f28fff..18f091f1 100644
--- a/ocaml/Point3d.ml
+++ b/ocaml/Point3d.ml
@@ -41,6 +41,6 @@ let to_string u p =
     | Units.Angstrom -> Units.bohr_to_angstrom
   in
   let { x=x ; y=y ; z=z } = p in
-  Printf.sprintf "%f  %f  %f" (x*.f) (y*.f) (z*.f)
+  Printf.sprintf "%16.8f %16.8f %16.8f" (x*.f) (y*.f) (z*.f)
 ;;
   
diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml
index b451beda..410f5fa1 100644
--- a/ocaml/qp_edit.ml
+++ b/ocaml/qp_edit.ml
@@ -21,6 +21,7 @@ type keyword =
 | Full_ci
 | Hartree_fock
 | Mo_basis
+| Nuclei
 ;;
 
 let keyword_to_string = function
@@ -32,6 +33,7 @@ let keyword_to_string = function
 | Full_ci          -> "Selected Full-CI"
 | Hartree_fock     -> "Hartree-Fock"
 | Mo_basis         -> "MO basis"
+| Nuclei           -> "Molecule"
 ;;
 
 let make_header kw =
@@ -59,6 +61,8 @@ let get s =
     Input.Hartree_fock.(to_string (read ()))
   | Mo_basis ->
     Input.Mo_basis.(to_string (read ()))
+  | Nuclei ->
+    Input.Nuclei.(to_string (read ()))
   )
 ;;
 
@@ -82,6 +86,7 @@ let run ezfio_filename =
 
   let output = (instructions ezfio_filename) :: (
     List.map ~f:get [
+      Nuclei ;
       Electrons ;
       Ao_basis ; 
       Mo_basis ; 
diff --git a/ocaml/test_input.ml b/ocaml/test_input.ml
index a5655fcf..ee5bba60 100644
--- a/ocaml/test_input.ml
+++ b/ocaml/test_input.ml
@@ -96,5 +96,5 @@ test_hf ();;
 test_mo ();;
 test_nucl ();
 *)
-test_mo();;
+test_nucl();;