From 8fab38fcc07a315b3cc7e7eddce6eefc5b0f4626 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 4 May 2015 20:19:59 +0200
Subject: [PATCH] InteRgrals corrected

---
 ocaml/qp_create_ezfio_from_xyz.ml     | 12 ++++++++----
 scripts/pseudo/put_pseudo_in_ezfio.py | 20 ++++++++++----------
 2 files changed, 18 insertions(+), 14 deletions(-)

diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml
index 8370fb1f..4a85a1ec 100644
--- a/ocaml/qp_create_ezfio_from_xyz.ml
+++ b/ocaml/qp_create_ezfio_from_xyz.ml
@@ -13,8 +13,8 @@ let spec =
      ~doc:"int Total charge of the molecule. Default is 0."
   +> flag "m" (optional_with_default 1 int)
      ~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
-  +> flag "p" (optional_with_default 0 int)
-     ~doc:"Using pseudo. Default is not (aka 0)"
+  +> flag "p" no_arg
+     ~doc:"Using pseudo."
   +> anon ("xyz_file" %: string)
 ;;
 
@@ -62,7 +62,7 @@ let run ?o b c m p xyz_file =
       | None -> (* Principal basis *)
         let basis = elem_and_basis_name in
         let command =
-          if (p = 0) then  
+          if (p) then  
             Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename 
               ^ "\" \"" ^ basis ^"\""
           else
@@ -254,7 +254,11 @@ let run ?o b c m p xyz_file =
 
 
   (* Doesn't work... *)
-  (*  if p = 1 then Qpackage.root ^ "scripts/pseudo/put_pseudo_in_ezfio.py" ezfio_file.to_string; *)
+  if (p) then 
+    begin
+      Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file
+      |> Sys.command_exn
+    end;
 
   match Input.Ao_basis.read () with
   | None -> failwith "Error in basis"
diff --git a/scripts/pseudo/put_pseudo_in_ezfio.py b/scripts/pseudo/put_pseudo_in_ezfio.py
index 87db7845..1f8594c5 100755
--- a/scripts/pseudo/put_pseudo_in_ezfio.py
+++ b/scripts/pseudo/put_pseudo_in_ezfio.py
@@ -311,11 +311,11 @@ if __name__ == "__main__":
     # ~#~#~#~#~ #
 
     klocmax = max([len(i) for i in v_k])
-    ezfio.pseudo_intergrals_klocmax = klocmax
+    ezfio.pseudo_integrals_klocmax = klocmax
 
-    ezfio.pseudo_intergrals_v_k = zip(*v_k)
-    ezfio.pseudo_intergrals_n_k = zip(*n_k)
-    ezfio.pseudo_intergrals_dz_k = zip(*dz_k)
+    ezfio.pseudo_integrals_v_k = zip(*v_k)
+    ezfio.pseudo_integrals_n_k = zip(*n_k)
+    ezfio.pseudo_integrals_dz_k = zip(*dz_k)
 
     # ~#~#~#~#~#~#~#~#~ #
     # N o n _ L o c a l #
@@ -324,15 +324,15 @@ if __name__ == "__main__":
     lmax = max([len(i) for i in v_kl])
     kmax = max([len(sublist) for list_ in v_kl for sublist in list_])
 
-    ezfio.pseudo_intergrals_lmaxpo = lmax
-    ezfio.pseudo_intergrals_kmax = kmax
+    ezfio.pseudo_integrals_lmaxpo = lmax
+    ezfio.pseudo_integrals_kmax = kmax
 
     v_kl = make_it_square(v_kl, [lmax, kmax])
     n_kl = make_it_square(n_kl, [lmax, kmax], int)
     dz_kl = make_it_square(dz_kl, [lmax, kmax])
 
-    ezfio.pseudo_intergrals_v_kl = zip(*v_kl)
-    ezfio.pseudo_intergrals_n_kl = zip(*n_kl)
-    ezfio.pseudo_intergrals_dz_kl = zip(*dz_kl)
+    ezfio.pseudo_integrals_v_kl = zip(*v_kl)
+    ezfio.pseudo_integrals_n_kl = zip(*n_kl)
+    ezfio.pseudo_integrals_dz_kl = zip(*dz_kl)
 
-    ezfio.pseudo_intergrals_do_pseudo = True
+    ezfio.pseudo_integrals_do_pseudo = True