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Fixed OpenMP
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622fc1531c
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@ -287,7 +287,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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call write_int(6,nproc_target,'Number of threads for PT2')
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call write_double(6,mem,'Memory (Gb)')
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call omp_set_nested(.false.)
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call omp_set_max_active_levels(1)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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@ -232,8 +232,7 @@ end subroutine get_phase_qp_to_cfg
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print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
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!$OMP END MASTER
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!$OMP END PARALLEL
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call omp_set_nested(.True.)
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call omp_set_max_active_levels(4)
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END_PROVIDER
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@ -987,12 +986,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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allocate(excitationIds_single(2,max(sze,100)))
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allocate(excitationTypes_single(max(sze,100)))
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!
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(idxs_connectedI_alpha(max(sze,100)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationTypes(max(sze,100)))
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allocate(diagfactors(max(sze,100)))
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!!! Single Excitations !!!
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@ -1111,12 +1104,22 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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nholes -= 1
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endif
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enddo
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! enddo
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! !$OMP END DO
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enddo
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!$OMP END DO
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deallocate(singlesI)
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deallocate(idxs_singlesI)
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deallocate(excitationIds_single)
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deallocate(excitationTypes_single)
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(idxs_connectedI_alpha(max(sze,100)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationTypes(max(sze,100)))
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allocate(diagfactors(max(sze,100)))
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! Loop over all selected configurations
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! !$OMP DO SCHEDULE(dynamic,128)
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! do i = istart_cfg,iend_cfg
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!$OMP DO SCHEDULE(dynamic,16)
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do i = istart_cfg,iend_cfg
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! if Seniority_range > 8 then
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! continue
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