Optimmization
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@ -138,22 +138,18 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev
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integer*8 :: k8
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logical :: compute_singles
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integer*8 :: last_found, left, right
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double precision :: rss, mem
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call resident_memory(rss)
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mem = dble(singles_beta_csc_size) / 1024.d0**3
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compute_singles = (mem+rss > qp_max_mem)
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! compute_singles = (iend-istart < 100000).and.(mem+rss < qp_max_mem)
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! compute_singles = .True.
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if (.not.compute_singles) then
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! provide singles_alpha_csc
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provide singles_beta_csc
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endif
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integer*8 :: last_found, left, right, right_max
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double precision :: rss, mem, ratio
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! call resident_memory(rss)
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! mem = dble(singles_beta_csc_size) / 1024.d0**3
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!
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! compute_singles = (mem+rss > qp_max_mem)
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!
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! if (.not.compute_singles) then
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! provide singles_beta_csc
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! endif
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compute_singles=.True.
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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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@ -185,8 +181,8 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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!$OMP lcol, lrow, l_a, l_b, &
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!$OMP buffer, doubles, n_doubles, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
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!$OMP singles_a, n_singles_a, singles_b, &
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!$OMP n_singles_b, k8, last_found,left,right)
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!$OMP singles_a, n_singles_a, singles_b, ratio, &
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!$OMP n_singles_b, k8, last_found,left,right,right_max)
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! Alpha/Beta double excitations
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! =============================
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@ -223,6 +219,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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singles_b, n_singles_b)
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else
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n_singles_b = 0
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!DIR$ LOOP COUNT avg(1000)
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do k8=singles_beta_csc_idx(kcol),singles_beta_csc_idx(kcol+1)-1
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n_singles_b = n_singles_b+1
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singles_b(n_singles_b) = singles_beta_csc(k8)
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@ -234,15 +231,20 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! Loop over singly excited beta columns
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! -------------------------------------
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!DIR$ LOOP COUNT avg(1000)
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do i=1,n_singles_b
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lcol = singles_b(i)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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!---
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! if (compute_singles) then
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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!DIR$ UNROLL(8)
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!DIR$ LOOP COUNT avg(50000)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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@ -258,16 +260,51 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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!-----
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! else
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!
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! ! Search for singles
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!
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!call cpu_time(time0)
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! ! Right boundary
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! l_a = psi_bilinear_matrix_columns_loc(lcol+1)-1
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! ASSERT (l_a <= N_det)
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! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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! lrow = psi_bilinear_matrix_rows(l_a)
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! ASSERT (lrow <= N_det_alpha_unique)
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!
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! left = singles_alpha_csc_idx(krow)
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! right_max = -1_8
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! right = singles_alpha_csc_idx(krow+1)
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! do while (right-left>0_8)
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! k8 = shiftr(right+left,1)
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! if (singles_alpha_csc(k8) > lrow) then
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! right = k8
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! else if (singles_alpha_csc(k8) < lrow) then
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! left = k8 + 1_8
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! else
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! right_max = k8+1_8
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! exit
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! endif
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! enddo
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! if (right_max > 0_8) exit
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! l_a = l_a-1
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! enddo
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! if (right_max < 0_8) right_max = singles_alpha_csc_idx(krow)
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!
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! ! Search
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! n_singles_a = 0
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! l_a = psi_bilinear_matrix_columns_loc(lcol)
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! ASSERT (l_a <= N_det)
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!
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! last_found = singles_alpha_csc_idx(krow)
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! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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! lrow = psi_bilinear_matrix_rows(l_a)
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! ASSERT (lrow <= N_det_alpha_unique)
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!
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! left = last_found
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! right = singles_alpha_csc_idx(krow+1)
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! right = right_max
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! do while (right-left>0_8)
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! k8 = shiftr(right+left,1)
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! if (singles_alpha_csc(k8) > lrow) then
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@ -286,10 +323,12 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! j = j-1
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!
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! endif
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!-----
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! Loop over alpha singles
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! -----------------------
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!DIR$ LOOP COUNT avg(1000)
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do k = 1,n_singles_a
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l_a = singles_a(k)
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ASSERT (l_a <= N_det)
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@ -300,9 +339,10 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
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call get_s2(tmp_det,tmp_det2,$N_int,sij)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
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enddo
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enddo
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@ -342,6 +382,8 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! Loop inside the beta column to gather all the connected alphas
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lcol = psi_bilinear_matrix_columns(k_a)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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!DIR$ LOOP COUNT avg(200000)
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do i=1,N_det_alpha_unique
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if (l_a > N_det) exit
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lcol = psi_bilinear_matrix_columns(l_a)
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@ -363,6 +405,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! ----------------------------------
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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!DIR$ LOOP COUNT avg(1000)
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do i=1,n_singles_a
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l_a = singles_a(i)
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ASSERT (l_a <= N_det)
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@ -373,6 +416,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, hij)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! single => sij = 0
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@ -383,6 +427,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! Compute Hij for all alpha doubles
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! ----------------------------------
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!DIR$ LOOP COUNT avg(50000)
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do i=1,n_doubles
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l_a = doubles(i)
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ASSERT (l_a <= N_det)
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@ -391,6 +436,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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ASSERT (lrow <= N_det_alpha_unique)
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call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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@ -422,6 +468,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! Loop inside the alpha row to gather all the connected betas
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lrow = psi_bilinear_matrix_transp_rows(k_b)
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l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
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!DIR$ LOOP COUNT avg(200000)
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do i=1,N_det_beta_unique
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if (l_b > N_det) exit
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lrow = psi_bilinear_matrix_transp_rows(l_b)
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@ -443,6 +490,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! ----------------------------------
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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!DIR$ LOOP COUNT avg(1000)
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do i=1,n_singles_b
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l_b = singles_b(i)
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ASSERT (l_b <= N_det)
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@ -454,6 +502,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, hij)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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ASSERT (l_a <= N_det)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! single => sij = 0
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@ -463,6 +512,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! Compute Hij for all beta doubles
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! ----------------------------------
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!DIR$ LOOP COUNT avg(50000)
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do i=1,n_doubles
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l_b = doubles(i)
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ASSERT (l_b <= N_det)
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@ -474,6 +524,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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l_a = psi_bilinear_matrix_transp_order(l_b)
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ASSERT (l_a <= N_det)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! same spin => sij = 0
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@ -501,6 +552,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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hij = diag_H_mat_elem(tmp_det,$N_int)
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sij = diag_S_mat_elem(tmp_det,$N_int)
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!DIR$ LOOP COUNT AVG(4)
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do l=1,N_st
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v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
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s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
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@ -773,7 +773,7 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
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istep = shiftr(iend-ibegin,1)
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idx = ibegin + istep
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do while (istep > 64)
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do while (istep > 4)
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idx = ibegin + istep
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if (cache_key < X(idx)) then
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iend = idx
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@ -813,20 +813,17 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
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endif
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enddo
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idx = ibegin
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value = Y(idx)
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if (min(iend_in,sze) > ibegin+64) then
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iend = ibegin+64
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if (min(iend_in,sze) > ibegin+4) then
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iend = ibegin+4
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!DIR$ LOOP COUNT MAX(4)
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do while (cache_key > X(idx))
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idx = idx+1
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value = Y(idx)
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end do
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else
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!DIR$ LOOP COUNT MAX(4)
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do while (cache_key > X(idx))
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idx = idx+1
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value = Y(idx)
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if (idx /= iend) then
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cycle
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else
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if (idx == iend) then
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exit
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endif
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end do
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@ -834,6 +831,8 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
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if (cache_key /= X(idx)) then
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idx = 1-idx
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value = 0.d0
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else
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value = Y(idx)
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endif
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return
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