From 7fe73e01041c42c5979ecaf658cb71ae4d18ac93 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 17 Feb 2022 01:36:45 +0100
Subject: [PATCH] Fix bug in fast AOs

---
 org/qmckl_ao.org     |  6 +++---
 org/qmckl_trexio.org | 20 +++++++++++++++++++-
 2 files changed, 22 insertions(+), 4 deletions(-)

diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
index 80acb5e..b546ef0 100644
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
@@ -5305,12 +5305,12 @@ qmckl_compute_ao_vgl_hpc (
              double s6_ = 0.;
              for (int idx=0 ; idx<nidx ; ++idx) {
                 const double v = c_[idx] * exp(-ar2[idx]);
+                const double x = v*expo_[idx];
                 s1_ += v;
-                s6_ -= v*expo_[idx];
-                s5_ += ar2[idx];
+                s6_ -= x;
+                s5_ += x*(4.0*ar2[idx]-6.0);
              }
              s6_ += s6_;
-             s5_ = 2.0*s5_ + 3.0*s6_;
              const double s1 = s1_;
              const double s2 = s6_*x;
              const double s3 = s6_*y;
diff --git a/org/qmckl_trexio.org b/org/qmckl_trexio.org
index 5afeadd..357ba65 100644
--- a/org/qmckl_trexio.org
+++ b/org/qmckl_trexio.org
@@ -1053,7 +1053,25 @@ qmckl_trexio_read_mo_X(qmckl_context context, trexio_t* const file)
 * Read everything
 
   #+begin_src c :tangle (eval h_func)
-qmckl_exit_code qmckl_trexio_read(const qmckl_context context, const char* file_name);
+qmckl_exit_code
+qmckl_trexio_read(const qmckl_context context,
+                  const char* file_name);
+  #+end_src
+
+  #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
+    interface
+      integer(c_int32_t) function qmckl_trexio_read &
+          (context, file_name) &
+          bind(C)
+        use, intrinsic :: iso_c_binding
+        import
+        implicit none
+
+        integer  (c_int64_t) , intent(in)  , value :: context
+        character(c_char   ) , intent(in)          :: file_name(*)
+
+      end function qmckl_trexio_read
+    end interface
   #+end_src
 
   #+begin_src c :tangle (eval c)