From 6635b02e1da13b527c4f4c8a4c1f2bb789e9ca78 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 16 Mar 2021 01:13:44 +0100
Subject: [PATCH] Fixed OpenMP

---
 src/cipsi/pt2_stoch_routines.irp.f |  3 ++-
 src/csf/sigma_vector.irp.f         | 27 +++++++++++++++------------
 2 files changed, 17 insertions(+), 13 deletions(-)

diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f
index a0107513..d0d7e511 100644
--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@@ -287,7 +287,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
       call write_int(6,nproc_target,'Number of threads for PT2')
       call write_double(6,mem,'Memory (Gb)')
 
-      call omp_set_nested(.false.)
+      call omp_set_max_active_levels(1)
+
 
 
       print '(A)', '========== ======================= ===================== ===================== ==========='
diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f
index 95b4dff6..d6404d30 100644
--- a/src/csf/sigma_vector.irp.f
+++ b/src/csf/sigma_vector.irp.f
@@ -232,8 +232,7 @@ end subroutine get_phase_qp_to_cfg
   print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
   !$OMP END MASTER
   !$OMP END PARALLEL
-
-  call omp_set_nested(.True.)
+  call omp_set_max_active_levels(4)
 
   END_PROVIDER
 
@@ -987,12 +986,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
   allocate(excitationIds_single(2,max(sze,100)))
   allocate(excitationTypes_single(max(sze,100)))
 !
-  allocate(alphas_Icfg(N_INT,2,max(sze,100)))
-  allocate(connectedI_alpha(N_INT,2,max(sze,100)))
-  allocate(idxs_connectedI_alpha(max(sze,100)))
-  allocate(excitationIds(2,max(sze,100)))
-  allocate(excitationTypes(max(sze,100)))
-  allocate(diagfactors(max(sze,100)))
 
   !!! Single Excitations !!!
 
@@ -1111,12 +1104,22 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
            nholes -= 1
         endif
      enddo
-!  enddo
-!  !$OMP END DO
+   enddo
+   !$OMP END DO
+  deallocate(singlesI)
+  deallocate(idxs_singlesI)
+  deallocate(excitationIds_single)
+  deallocate(excitationTypes_single)
 
+  allocate(alphas_Icfg(N_INT,2,max(sze,100)))
+  allocate(connectedI_alpha(N_INT,2,max(sze,100)))
+  allocate(idxs_connectedI_alpha(max(sze,100)))
+  allocate(excitationIds(2,max(sze,100)))
+  allocate(excitationTypes(max(sze,100)))
+  allocate(diagfactors(max(sze,100)))
 ! Loop over all selected configurations
-!  !$OMP DO SCHEDULE(dynamic,128)
-!  do i = istart_cfg,iend_cfg
+  !$OMP DO SCHEDULE(dynamic,16)
+  do i = istart_cfg,iend_cfg
 
      ! if Seniority_range > 8 then
      ! continue