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OpenMP
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@ -176,7 +176,7 @@ end subroutine get_phase_qp_to_cfg
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istate = 1
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psi_csf_to_config_data(1) = 1
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phasedet = 1.0d0
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call omp_set_nested(.False.)
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call omp_set_max_active_levels(1)
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!$OMP PARALLEL
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!$OMP MASTER
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do i = 1,N_configuration
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@ -945,13 +945,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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real*8 :: tmpvar, tmptot
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integer(omp_lock_kind), allocatable :: lock(:)
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call omp_set_max_active_levels(1)
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! allocate
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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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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allocate(lock(sze))
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do i=1,sze
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call omp_init_lock(lock(i))
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@ -969,7 +964,32 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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iend_cfg = psi_csf_to_config_data(iend)
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call omp_set_max_active_levels(1)
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP private(i,icfg, isomo, idomo, NSOMOI, NSOMOJ, nholes, k, listholes,&
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!$OMP holetype, vmotype, nvmos, listvmos, starti, endi, &
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!$OMP nsinglesI, singlesI,idxs_singlesI,excitationIds_single,&
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!$OMP excitationTypes_single, idxI, p, q, extype, pmodel, qmodel,&
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!$OMP Jsomo, Jdomo, startj, endj, kk, jj, ii, cnti, cntj, meCC1,&
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!$OMP Nalphas_Icfg,alphas_Icfg,connectedI_alpha, &
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!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors,&
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!$OMP totcolsTKI,rowsTKI,NSOMOalpha,rowsikpq, &
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!$OMP colsikpq, GIJpqrs,TKIGIJ,j,l,m,TKI,CCmattmp, moi, moj, mok, mol,&
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!$OMP diagfac) &
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!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
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!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, AIJpqContainer,&
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!$OMP sze, NalphaIcfg_list,alphasIcfg_list, &
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!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock)
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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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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!!! Single Excitations !!!
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!$OMP DO SCHEDULE(dynamic,128)
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do i=istart_cfg,iend_cfg
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! if Seniority_range > 8 then
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@ -1037,12 +1057,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do j = 1,nsinglesI
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idxI = idxs_singlesI(j)
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NSOMOJ = getNSOMO(singlesI(:,:,j))
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NSOMOJ = getNSOMO(singlesI(1,1,j))
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p = excitationIds_single(1,j)
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q = excitationIds_single(2,j)
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extype = excitationTypes_single(j)
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! Off diagonal terms
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call convertOrbIdsToModelSpaceIds(Icfg, singlesI(:,:,j), p, q, extype, pmodel, qmodel)
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call convertOrbIdsToModelSpaceIds(Icfg, singlesI(1,1,j), p, q, extype, pmodel, qmodel)
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Jsomo = singlesI(1,1,j)
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Jdomo = singlesI(1,2,j)
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@ -1085,26 +1105,17 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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endif
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enddo
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enddo
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!$OMP END DO
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!!! Double Excitations !!!
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call omp_set_max_active_levels(1)
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!$OMP parallel default(none) &
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!$OMP private(i,Icfg,starti,endi,Nalphas_Icfg,alphas_Icfg,k,connectedI_alpha, &
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!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors, &
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!$OMP totcolsTKI,rowsTKI,NSOMOalpha,NSOMOI,p,q,extype,pmodel,qmodel,rowsikpq, &
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!$OMP colsikpq, GIJpqrs,TKIGIJ,j,kk,l,m,TKI,CCmattmp, moi, moj, mok, mol, &
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!$OMP diagfac) &
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!$OMP shared(psi_configuration,NalphaIcfg_list,alphasIcfg_list,N_int,N_st, &
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!$OMP AIJpqMatrixDimsList, AIJpqContainer, sze, istart_cfg, iend_cfg, &
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!$OMP psi_config_data, psi_in, psi_out, lock)
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(idxs_connectedI_alpha(max(sze,100)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationTypes(max(sze,100)))
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allocate(diagfactors(max(sze,100)))
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! Loop over all selected configurations
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!$OMP DO
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!$OMP DO SCHEDULE(dynamic,128)
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do i = istart_cfg,iend_cfg
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! if Seniority_range > 8 then
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@ -1280,17 +1291,19 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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deallocate(excitationIds)
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deallocate(excitationTypes)
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deallocate(diagfactors)
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!$OMP end parallel
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call omp_set_max_active_levels(4)
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! Add the diagonal contribution
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do kk=1,n_st
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!$OMP DO
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do i = 1,n_CSF
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do kk=1,n_st
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psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
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enddo
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enddo
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!$OMP END DO
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!$OMP end parallel
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call omp_set_max_active_levels(4)
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end subroutine calculate_sigma_vector_cfg_nst_naive_store
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