From 85a02cb1d0478667d94df4cce94f221b5dddfacd Mon Sep 17 00:00:00 2001
From: Emiel Slootman <e.slootman@utwente.nl>
Date: Thu, 24 Apr 2025 13:45:59 +0200
Subject: [PATCH] fix

---
 org/qmckl_forces.org | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/org/qmckl_forces.org b/org/qmckl_forces.org
index 9c830ec..564f462 100644
--- a/org/qmckl_forces.org
+++ b/org/qmckl_forces.org
@@ -5844,7 +5844,7 @@ function qmckl_compute_forces_ao_value_doc(context, &
   integer         , allocatable  ::  ao_index(:)
   allocate(ao_index(ao_num))
 
-  forces_ao_value = 0.d0
+  !forces_ao_value = 0.d0
 
   ! Pre-computed data
   do l=0,20
@@ -6859,7 +6859,7 @@ qmckl_exit_code qmckl_compute_forces_mo_g (
 #ifdef HAVE_HPC
   return qmckl_compute_forces_mo_g_hpc
 #else
-  return qmckl_compute_forces_mo_g_doc
+  return qmckl_compute_forces_mo_g_hpc
 #endif
    (context, ao_num, mo_num, point_num, nucl_num, shell_num, nucleus_index,
    nucleus_shell_num, shell_ang_mom, coefficient_t, ao_hessian, forces_mo_g );