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 );