diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
index 647be4a..f6a50d0 100644
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
@@ -36,6 +36,9 @@ In this section we describe first how the basis set is stored in the
 context, and then we present the kernels used to compute the values,
 gradients and Laplacian of the atomic basis functions.
 
+* TODO [0/1] Missing features                                      :noexport:
+  - [ ] Error messages to tell what is missing when initializing
+
 * Headers                                                          :noexport:
   #+begin_src elisp :noexport :results none
 (org-babel-lob-ingest "../tools/lib.org")
diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org
index 61f3151..4b2e47b 100644
--- a/org/qmckl_tests.org
+++ b/org/qmckl_tests.org
@@ -556,21 +556,95 @@ double chbrclf_basis_shell_factor[chbrclf_shell_num] =
    1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
    1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
 
-double chbrclf_basis_ao_factor[chbrclf_ao_num] =
-  {1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
-   1., 1., 1.};
+double chbrclf_basis_ao_factor[chbrclf_ao_num] = {
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.7320508075688772e+00, 1.7320508075688772e+00, 9.9999999999999978e-01,
+  1.7320508075688772e+00, 9.9999999999999978e-01, 1.0000000000000000e+00,
+  1.7320508075688772e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
+  1.7320508075688772e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
+  1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  2.2360679774997894e+00, 2.2360679774997894e+00, 2.2360679774997898e+00,
+  3.8729833462074166e+00, 2.2360679774997894e+00, 1.0000000000000000e+00,
+  2.2360679774997898e+00, 2.2360679774997894e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00,
+  2.2360679774997894e+00, 3.8729833462074157e+00, 2.2360679774997894e+00,
+  1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000002e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.7320508075688774e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
+  1.7320508075688774e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
+  1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000002e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
+  1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688772e+00,
+  1.7320508075688772e+00, 1.0000000000000000e+00, 1.7320508075688772e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
+  1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
+  2.2360679774997902e+00, 2.2360679774997902e+00, 3.8729833462074170e+00,
+  2.2360679774997902e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
+  2.2360679774997902e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  2.2360679774997902e+00, 2.2360679774997902e+00, 2.2360679774997902e+00,
+  3.8729833462074170e+00, 2.2360679774997902e+00, 1.0000000000000000e+00,
+  2.2360679774997902e+00, 2.2360679774997902e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00,
+  1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
+  1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00,
+  1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
+  2.2360679774997902e+00, 3.8729833462074170e+00, 2.2360679774997898e+00,
+  9.9999999999999989e-01, 2.2360679774997902e+00, 2.2360679774997898e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997894e+00,
+  2.2360679774997894e+00, 2.2360679774997894e+00, 3.8729833462074175e+00,
+  2.2360679774997894e+00, 1.0000000000000000e+00, 2.2360679774997894e+00,
+  2.2360679774997894e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
+  1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.7320508075688772e+00, 1.7320508075688772e+00,
+  1.0000000000000000e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.7320508075688776e+00, 1.7320508075688776e+00,
+  1.0000000000000000e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
+  1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
+  1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
+  2.2360679774997898e+00, 3.8729833462074170e+00, 2.2360679774997898e+00,
+  1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
+  1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
+  2.2360679774997898e+00, 2.2360679774997902e+00, 3.8729833462074170e+00,
+  2.2360679774997898e+00, 1.0000000000000002e+00, 2.2360679774997902e+00,
+  2.2360679774997902e+00, 1.0000000000000000e+00}; 
 
 int64_t chbrclf_basis_ao_shell[chbrclf_ao_num] =
   {0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10,