From 06cada2d92b4aecc09d58a64edcacf8fe86e9046 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 6 Jan 2016 20:53:40 +0100
Subject: [PATCH] Minor changes in tests

---
 ocaml/qp_print_basis.ml | 20 ++++++++++++++++++++
 src/AO_Basis/aos.irp.f  |  2 +-
 test/bats/qp.bats       |  4 ----
 3 files changed, 21 insertions(+), 5 deletions(-)
 create mode 100644 ocaml/qp_print_basis.ml

diff --git a/ocaml/qp_print_basis.ml b/ocaml/qp_print_basis.ml
new file mode 100644
index 00000000..60abd8b9
--- /dev/null
+++ b/ocaml/qp_print_basis.ml
@@ -0,0 +1,20 @@
+open Core.Std
+open Qptypes
+
+let () =
+  let ezfio_filename =
+    Sys.argv.(1)
+  in
+  if (not (Sys.file_exists_exn ezfio_filename)) then
+    failwith "Error reading EZFIO file";
+  Ezfio.set_file ezfio_filename;
+  let basis =
+     match Input.Ao_basis.read () with
+    | Some basis -> basis
+    | _ -> failwith "Error reading basis set"
+  in
+  Input.Ao_basis.to_rst basis
+  |> Rst_string.to_string 
+  |> print_endline 
+  
+
diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f
index 71c93bc0..ea426c2f 100644
--- a/src/AO_Basis/aos.irp.f
+++ b/src/AO_Basis/aos.irp.f
@@ -19,7 +19,7 @@ END_PROVIDER
  ao_prim_num_max_align = align_double(ao_prim_num_max)
  END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
+BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
   implicit none
   BEGIN_DOC
   ! Coefficients including the AO normalization
diff --git a/test/bats/qp.bats b/test/bats/qp.bats
index 45924479..7745c188 100644
--- a/test/bats/qp.bats
+++ b/test/bats/qp.bats
@@ -5,7 +5,6 @@
 # If the numbers are not equal, the exit code is 1 else it is 0
 # So we strip the "-", is the abs value of the poor
 function eq() {
-#    awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; { print (d1-d2) " " d1 " " d2 ; exit 1} }'
     declare -a diff
     diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
     if [[ "${diff[0]}" == "0" ]]
@@ -101,13 +100,11 @@ function run_FCI() {
 }
 
 @test "FCI H2O cc-pVDZ" {
-  run "SCF H2O cc-pVDZ"
   run_FCI h2o.ezfio 2000  -76.2340571014912  -76.2472677390010
 }
 
 @test "CAS_SD H2O cc-pVDZ" {
   test_exe cas_sd_selected || skip
-  run "SCF H2O cc-pVDZ"
   INPUT=h2o.ezfio
   ezfio set_file $INPUT
   ezfio set perturbation do_pt2_end False
@@ -120,7 +117,6 @@ function run_FCI() {
 
 @test "MRCC H2O cc-pVDZ" {
   test_exe mrcc_cassd || skip
-  run "CAS_SD H2O cc-pVDZ"
   INPUT=h2o.ezfio
   ezfio set_file $INPUT
   ezfio set determinants threshold_generators 1.