Initialize local energy. #41

2024-12-31 16:46:03 +01:00 · 2021-10-15 14:00:36 +02:00 · 2021-10-15 14:00:36 +02:00 · 4e877810da
commit 4e877810da
parent fade372e02
1 changed files with 1 additions and 0 deletions
--- a/org/qmckl_local_energy.org
+++ b/org/qmckl_local_energy.org
@ -1219,6 +1219,7 @@ integer function qmckl_compute_local_energy_f(context, walk_num, &
     return
  endif

+  e_local = 0.0d0
  do iwalk = 1, walk_num
    e_local(iwalk) = e_local(iwalk) + e_kin(iwalk) + e_pot(iwalk)
  end do