From 4744fc7360fbb6b0aced8c2da89934a2ba0dd491 Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Mon, 5 Aug 2024 14:50:37 +0200 Subject: [PATCH] openmp issue solved --- plugins/local/tc_bi_ortho/tc_utils.irp.f | 2 ++ 1 file changed, 2 insertions(+) diff --git a/plugins/local/tc_bi_ortho/tc_utils.irp.f b/plugins/local/tc_bi_ortho/tc_utils.irp.f index 2aa148a3..55263be7 100644 --- a/plugins/local/tc_bi_ortho/tc_utils.irp.f +++ b/plugins/local/tc_bi_ortho/tc_utils.irp.f @@ -11,6 +11,8 @@ subroutine write_tc_energy() ! GS ! --- + call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot) + allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det)) !$OMP PARALLEL &