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Parallelization of Davidson
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@ -271,6 +271,11 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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@ -290,7 +295,6 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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PROVIDE ref_bitmask_energy nproc
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call new_parallel_job(zmq_to_qp_run_socket,'davidson')
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@ -335,15 +339,39 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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deallocate(u_t)
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! Create tasks
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! ============
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integer :: istep, imin, imax, ishift
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istep=2
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do imin=1,N_det, 1048576
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double precision :: w, max_workload, N_det_inv, di
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max_workload = N_det_beta_unique+N_det_alpha_unique
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w = 0.d0
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istep=4
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ishift=0
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imin=1
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N_det_inv = 1.d0/dble(N_det)
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di = dble(N_det)
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do imax=1,N_det
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di = di-1.d0
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w = w + (di*N_det_inv)**2
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if (w > max_workload) then
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do ishift=0,istep-1
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write(task,'(4(I9,1X),1A)') imin, imax, ishift, istep, '|'
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
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enddo
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istep = max(istep-1,1)
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imin = imax+1
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w = 0.d0
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endif
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enddo
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if (w > 0.d0) then
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imax = N_det
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do ishift=0,istep-1
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imax = min(N_det, imin+1048576-1)
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write(task,'(4(I9,1X),1A)') imin, imax, ishift, istep, '|'
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
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enddo
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enddo
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endif
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v_0 = 0.d0
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s_0 = 0.d0
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@ -86,7 +86,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze,istart,iend,ishift,
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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PROVIDE ref_bitmask_energy
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PROVIDE ref_bitmask_energy N_int
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select case (N_int)
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case (1)
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@ -136,7 +136,6 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
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integer*8 :: k8
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double precision, allocatable :: v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: v_t, s_t
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PROVIDE N_int
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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@ -148,6 +147,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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PROVIDE N_int
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
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!$OMP psi_bilinear_matrix_columns, &
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@ -157,9 +157,8 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_0,s_0,u_t,N_st,sze,istart,iend,
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!$OMP psi_bilinear_matrix_transp_columns, &
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!$OMP psi_bilinear_matrix_transp_order, N_st, &
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!$OMP psi_bilinear_matrix_order_transp_reverse, &
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!$OMP singles_alpha_csc, singles_alpha_csc_idx, &
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!$OMP psi_bilinear_matrix_columns_loc, &
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!$OMP singles_alpha_size, istart, iend, istep, &
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!$OMP istart, iend, istep, &
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!$OMP ishift, idx0, u_t, maxab, v_0, s_0) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, l_a, l_b, nmax, &
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@ -541,7 +541,7 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_uniq
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psi_bilinear_matrix_transp_rows_loc(l) = k
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endif
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enddo
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psi_bilinear_matrix_transp_rows_loc(N_det_beta_unique+1) = N_det+1
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psi_bilinear_matrix_transp_rows_loc(N_det_alpha_unique+1) = N_det+1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
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