From 33e5b93866b7712ac9ce7cf45a5c0a8f6fe17a21 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 3 Nov 2016 00:29:49 +0100 Subject: [PATCH] Corrected bug for excited stated MRCC --- plugins/MRCC_Utils/mrcc_utils.irp.f | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 84bca0b4..48fa2e80 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -821,9 +821,10 @@ END_PROVIDER rho_mrcc_init = 0d0 - allocate(lref(N_det_ref)) - !$OMP PARALLEL DO default(shared) schedule(static, 1) & + !$OMP PARALLEL default(shared) & !$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase) + allocate(lref(N_det_ref)) + !$OMP DO schedule(static, 1) do hh = 1, hh_shortcut(0) do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 if(active(pp)) cycle @@ -852,7 +853,9 @@ END_PROVIDER end do end do end do - !$OMP END PARALLEL DO + !$OMP END DO + deallocate(lref) + !$OMP END PARALLEL x_new = x