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fix

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This commit is contained in:
Emiel Slootman 2025-04-24 13:45:59 +02:00
parent 84f748e613
commit 85a02cb1d0
1 changed files with 2 additions and 2 deletions
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org/qmckl_forces.org
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@ -5844,7 +5844,7 @@ function qmckl_compute_forces_ao_value_doc(context, &
integer , allocatable :: ao_index(:) integer , allocatable :: ao_index(:)
allocate(ao_index(ao_num)) allocate(ao_index(ao_num))
forces_ao_value = 0.d0 !forces_ao_value = 0.d0
! Pre-computed data ! Pre-computed data
do l=0,20 do l=0,20
@ -6859,7 +6859,7 @@ qmckl_exit_code qmckl_compute_forces_mo_g (
#ifdef HAVE_HPC #ifdef HAVE_HPC
return qmckl_compute_forces_mo_g_hpc return qmckl_compute_forces_mo_g_hpc
#else #else
return qmckl_compute_forces_mo_g_doc return qmckl_compute_forces_mo_g_hpc
#endif #endif
(context, ao_num, mo_num, point_num, nucl_num, shell_num, nucleus_index, (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 ); nucleus_shell_num, shell_ang_mom, coefficient_t, ao_hessian, forces_mo_g );