diff --git a/config/ifort_avx.cfg b/config/ifort_avx.cfg index 7a13348c..d3fcd1f0 100644 --- a/config/ifort_avx.cfg +++ b/config/ifort_avx.cfg @@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags # [OPT] FC : -traceback -FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g +FCFLAGS : -xAVX -O2 -ip -ftz -g # Profiling flags ################# diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index f9ba315c..1d68ae47 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -306,9 +306,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) - if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle - indices(k) = idx - k=k+1 + if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then + indices(k) = idx + k=k+1 + endif endif enddo enddo @@ -329,9 +330,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d idx = psi_det_sorted_order( & psi_bilinear_matrix_order( & psi_bilinear_matrix_transp_order(l_a))) - if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle - indices(k) = idx - k=k+1 + if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then + indices(k) = idx + k=k+1 + endif endif enddo enddo @@ -440,19 +442,20 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d fullinteresting(0) = 0 do ii=1,preinteresting(0) + i = preinteresting(ii) select case (N_int) case (1) - mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,preinteresting(ii))) - mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,preinteresting(ii))) + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) case (2) - mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted(1:2,1,preinteresting(ii))) - mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted(1:2,2,preinteresting(ii))) + mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted(1:2,1,i)) + mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted(1:2,2,i)) nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + & popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2)) case (3) - mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted(1:3,1,preinteresting(ii))) - mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted(1:3,2,preinteresting(ii))) + mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted(1:3,1,i)) + mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted(1:3,2,i)) nt = 0 do j=3,1,-1 if (mobMask(j,1) /= 0_bit_kind) then @@ -465,8 +468,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d endif end do case (4) - mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted(1:4,1,preinteresting(ii))) - mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted(1:4,2,preinteresting(ii))) + mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted(1:4,1,i)) + mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted(1:4,2,i)) nt = 0 do j=4,1,-1 if (mobMask(j,1) /= 0_bit_kind) then @@ -479,8 +482,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d endif end do case default - mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,preinteresting(ii))) - mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,preinteresting(ii))) + mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,i)) + mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,i)) nt = 0 do j=N_int,1,-1 if (mobMask(j,1) /= 0_bit_kind) then @@ -495,7 +498,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d end select if(nt <= 4) then - i = preinteresting(ii) sze = interesting(0) if (sze+1 == size(interesting)) then allocate (tmp_array(0:sze)) @@ -556,13 +558,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d allocate (fullminilist (N_int, 2, fullinteresting(0)), & minilist (N_int, 2, interesting(0)) ) if(pert_2rdm)then - allocate(coef_fullminilist_rev(N_states,fullinteresting(0))) - do i=1,fullinteresting(0) - do j = 1, N_states - coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j) + allocate(coef_fullminilist_rev(N_states,fullinteresting(0))) + do i=1,fullinteresting(0) + do j = 1, N_states + coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j) + enddo enddo - enddo endif + do i=1,fullinteresting(0) fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i)) enddo @@ -625,7 +628,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d enddo deallocate(fullminilist,minilist) if(pert_2rdm)then - deallocate(coef_fullminilist_rev) + deallocate(coef_fullminilist_rev) endif enddo enddo @@ -707,8 +710,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d if(bannedOrb(p2, s2)) cycle if(banned(p1,p2)) cycle - - if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle + val = maxval(abs(mat(1:N_states, p1, p2))) + if( val == 0d0) cycle call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) if (do_only_cas) then @@ -958,10 +961,12 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) if(ma == 1) then + !DIR$ NOVECTOR do k=1,N_states mat(k, putj, puti) = mat(k, putj, puti) +coefs(k) * hij enddo else + !DIR$ NOVECTOR do k=1,N_states mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij enddo @@ -981,6 +986,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) p1 = p(turn2(i), 1) hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + !DIR$ NOVECTOR do k=1,N_states mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij enddo @@ -1005,6 +1011,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) p1 = p(i1, ma) p2 = p(i2, ma) hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + !DIR$ NOVECTOR do k=1,N_states mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij enddo @@ -1023,9 +1030,17 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) p2 = p(i, ma) hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) - do k=1,N_states - mat(k, min(puti, putj), max(puti, putj)) = mat(k, min(puti, putj), max(puti, putj)) + coefs(k) * hij - enddo + if (puti < putj) then + !DIR$ NOVECTOR + do k=1,N_states + mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij + enddo + else + !DIR$ NOVECTOR + do k=1,N_states + mat(k, putj, puti) = mat(k, putj, puti) + coefs(k) * hij + enddo + endif end do else ! tip == 4 puti = p(1, sp) @@ -1036,6 +1051,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) h1 = h(1, mi) h2 = h(2, mi) hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + !DIR$ NOVECTOR do k=1,N_states mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij enddo @@ -1061,7 +1077,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) logical, allocatable :: lbanned(:,:) integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j - integer :: hfix, pfix, h1, h2, p1, p2, ib, k + integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l integer, parameter :: turn2(2) = (/2,1/) integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) @@ -1121,7 +1137,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) if(ma == 1) then mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num) else - mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num) + do l=1,mo_num + !DIR$ NOVECTOR + do k=1,N_states + mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l) + enddo + enddo end if end if @@ -1140,13 +1161,16 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) hij = hij_cache(puti,2) if (hij /= 0.d0) then hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + !DIR$ NOVECTOR do k=1,N_states tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k) enddo endif end if - +! enddo +! putj = p2 +! do puti=1,mo_num !HOT if(.not. banned(putj,puti,bant)) then hij = hij_cache(puti,1) if (hij /= 0.d0) then @@ -1162,8 +1186,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:) mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:) else - mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:) - mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:) + !DIR$ NOVECTOR + do l=1,mo_num + do k=1,N_states + mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l) + mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l) + enddo + enddo end if else ! sp /= 3 @@ -1197,7 +1226,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) end do mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1) - mat(:, puti, puti:) = mat(:, puti,puti:) + tmp_row(:,puti:) + do l=puti,mo_num + !DIR$ NOVECTOR + do k=1,N_states + mat(k, puti, l) = mat(k, puti,l) + tmp_row(k,l) + enddo + enddo end do else hfix = h(1,mi) @@ -1234,9 +1268,19 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) end if end do mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1) - mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:) + do l=p2,mo_num + !DIR$ NOVECTOR + do k=1,N_states + mat(k,p2,l) = mat(k,p2,l) + tmp_row(k,l) + enddo + enddo mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1) - mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:) + do l=p1,mo_num + !DIR$ NOVECTOR + do k=1,N_states + mat(k,p1,l) = mat(k,p1,l) + tmp_row2(k,l) + enddo + enddo end if end if deallocate(lbanned,hij_cache) @@ -1259,7 +1303,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) call i_h_j(gen, det, N_int, hij) - mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij + !DIR$ NOVECTOR + do k=1,N_states + mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij + enddo end do end do end @@ -1307,6 +1354,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) hij = hij_cache1(p2) * phase end if if (hij == 0.d0) cycle + !DIR$ NOVECTOR do k=1,N_states mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT enddo @@ -1349,6 +1397,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) end if if (hij == 0.d0) cycle + !DIR$ NOVECTOR do k=1,N_states mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij enddo diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index c4684b8e..67c466a8 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -219,7 +219,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ exit endif - if (itermax > 3) then + if (itermax > 4) then itermax = itermax - 1 else if (m==1.and.disk_based_davidson) then m=0 @@ -417,7 +417,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ ! Compute s_kl = = ! ------------------------------------------- - !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k) + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k) COLLAPSE(2) do j=1,shift2 do i=1,shift2 s_(i,j) = 0.d0 @@ -572,6 +572,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ ! Compute residual vector and davidson step ! ----------------------------------------- + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k) do k=1,N_st_diag do i=1,sze U(i,shift2+k) = & @@ -586,6 +587,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ to_print(3,k) = residual_norm(k) endif enddo + !$OMP END PARALLEL DO if ((itertot>1).and.(iter == 1)) then diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f index 726673ce..3a8393e9 100644 --- a/src/davidson/u0_h_u0.irp.f +++ b/src/davidson/u0_h_u0.irp.f @@ -188,7 +188,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze) double precision :: hij, sij - integer :: i,j,k,l + integer :: i,j,k,l,kk integer :: k_a, k_b, l_a, l_b, m_a, m_b integer :: istate integer :: krow, kcol, krow_b, kcol_b @@ -209,6 +209,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, logical :: compute_singles integer*8 :: last_found, left, right, right_max double precision :: rss, mem, ratio + double precision, allocatable :: utl(:,:) ! call resident_memory(rss) ! mem = dble(singles_beta_csc_size) / 1024.d0**3 @@ -247,7 +248,7 @@ compute_singles=.True. !$OMP singles_alpha_csc,singles_alpha_csc_idx, & !$OMP singles_beta_csc,singles_beta_csc_idx) & !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, & - !$OMP lcol, lrow, l_a, l_b, & + !$OMP lcol, lrow, l_a, l_b, utl, kk, & !$OMP buffer, doubles, n_doubles, & !$OMP tmp_det2, hij, sij, idx, l, kcol_prev, & !$OMP singles_a, n_singles_a, singles_b, ratio, & @@ -260,7 +261,7 @@ compute_singles=.True. singles_a(maxab), & singles_b(maxab), & doubles(maxab), & - idx(maxab)) + idx(maxab), utl(N_st,32)) kcol_prev=-1 @@ -398,20 +399,32 @@ compute_singles=.True. ! ----------------------- !DIR$ LOOP COUNT avg(1000) - do k = 1,n_singles_a - l_a = singles_a(k) - ASSERT (l_a <= N_det) + do k = 1,n_singles_a,32 + ! Prefetch u_t(:,l_a) + do kk=0,31 + if (k+kk > n_singles_a) exit + l_a = singles_a(k+kk) + ASSERT (l_a <= N_det) - lrow = psi_bilinear_matrix_rows(l_a) - ASSERT (lrow <= N_det_alpha_unique) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + enddo + enddo - tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) - call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij) - call get_s2(tmp_det,tmp_det2,$N_int,sij) - !DIR$ LOOP COUNT AVG(4) - do l=1,N_st - v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) - s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a) + do kk=0,31 + if (k+kk > n_singles_a) exit + l_a = singles_a(k+kk) + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) + call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij) + call get_s2(tmp_det,tmp_det2,$N_int,sij) + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1) + s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1) + enddo enddo enddo @@ -475,20 +488,32 @@ compute_singles=.True. tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) !DIR$ LOOP COUNT avg(1000) - do i=1,n_singles_a - l_a = singles_a(i) - ASSERT (l_a <= N_det) + do i=1,n_singles_a,32 + ! Prefetch u_t(:,l_a) + do kk=0,31 + if (i+kk > n_singles_a) exit + l_a = singles_a(i+kk) + ASSERT (l_a <= N_det) - lrow = psi_bilinear_matrix_rows(l_a) - ASSERT (lrow <= N_det_alpha_unique) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + enddo + enddo - tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) - call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij) + do kk=0,31 + if (i+kk > n_singles_a) exit + l_a = singles_a(i+kk) + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) - !DIR$ LOOP COUNT AVG(4) - do l=1,N_st - v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) - ! single => sij = 0 + tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) + call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij) + + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1) + ! single => sij = 0 + enddo enddo enddo @@ -497,18 +522,30 @@ compute_singles=.True. ! ---------------------------------- !DIR$ LOOP COUNT avg(50000) - do i=1,n_doubles - l_a = doubles(i) - ASSERT (l_a <= N_det) + do i=1,n_doubles,32 + ! Prefetch u_t(:,l_a) + do kk=0,31 + if (i+kk > n_doubles) exit + l_a = doubles(i+kk) + ASSERT (l_a <= N_det) - lrow = psi_bilinear_matrix_rows(l_a) - ASSERT (lrow <= N_det_alpha_unique) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + enddo + enddo - call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij) - !DIR$ LOOP COUNT AVG(4) - do l=1,N_st - v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) - ! same spin => sij = 0 + do kk=0,31 + if (i+kk > n_doubles) exit + l_a = doubles(i+kk) + lrow = psi_bilinear_matrix_rows(l_a) + ASSERT (lrow <= N_det_alpha_unique) + + call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij) + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1) + ! same spin => sij = 0 + enddo enddo enddo @@ -560,21 +597,34 @@ compute_singles=.True. tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) !DIR$ LOOP COUNT avg(1000) - do i=1,n_singles_b - l_b = singles_b(i) - ASSERT (l_b <= N_det) + do i=1,n_singles_b,32 + do kk=0,31 + if (i+kk > n_singles_b) exit + l_b = singles_b(i+kk) + ASSERT (l_b <= N_det) - lcol = psi_bilinear_matrix_transp_columns(l_b) - ASSERT (lcol <= N_det_beta_unique) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_a <= N_det) - tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) - call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij) - l_a = psi_bilinear_matrix_transp_order(l_b) - ASSERT (l_a <= N_det) - !DIR$ LOOP COUNT AVG(4) - do l=1,N_st - v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) - ! single => sij = 0 + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + enddo + enddo + + do kk=0,31 + if (i+kk > n_singles_b) exit + l_b = singles_b(i+kk) + l_a = psi_bilinear_matrix_transp_order(l_b) + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) + + tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) + call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij) + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1) + ! single => sij = 0 + enddo enddo enddo @@ -582,21 +632,33 @@ compute_singles=.True. ! ---------------------------------- !DIR$ LOOP COUNT avg(50000) - do i=1,n_doubles - l_b = doubles(i) - ASSERT (l_b <= N_det) + do i=1,n_doubles,32 + do kk=0,31 + if (i+kk > n_doubles) exit + l_b = doubles(i+kk) + ASSERT (l_b <= N_det) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_a <= N_det) - lcol = psi_bilinear_matrix_transp_columns(l_b) - ASSERT (lcol <= N_det_beta_unique) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + enddo + enddo - call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij) - l_a = psi_bilinear_matrix_transp_order(l_b) - ASSERT (l_a <= N_det) + do kk=0,31 + if (i+kk > n_doubles) exit + l_b = doubles(i+kk) + l_a = psi_bilinear_matrix_transp_order(l_b) + lcol = psi_bilinear_matrix_transp_columns(l_b) + ASSERT (lcol <= N_det_beta_unique) - !DIR$ LOOP COUNT AVG(4) - do l=1,N_st - v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) - ! same spin => sij = 0 + call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij) + + !DIR$ LOOP COUNT AVG(4) + do l=1,N_st + v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1) + ! same spin => sij = 0 + enddo enddo enddo @@ -629,7 +691,7 @@ compute_singles=.True. end do !$OMP END DO - deallocate(buffer, singles_a, singles_b, doubles, idx) + deallocate(buffer, singles_a, singles_b, doubles, idx, utl) !$OMP END PARALLEL end diff --git a/src/determinants/single_excitations.irp.f b/src/determinants/single_excitations.irp.f index 03ff0f7e..ccfeaa2e 100644 --- a/src/determinants/single_excitations.irp.f +++ b/src/determinants/single_excitations.irp.f @@ -108,6 +108,11 @@ subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) integer :: occ_partcl(N_int*bit_kind_size,2) integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2) integer :: i0,i + double precision :: buffer_c(mo_num),buffer_x(mo_num) + do i=1, mo_num + buffer_c(i) = big_array_coulomb_integrals(i,h,p) + buffer_x(i) = big_array_exchange_integrals(i,h,p) + enddo do i = 1, N_int differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1)) differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2)) @@ -122,33 +127,33 @@ subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) ! holes :: direct terms do i0 = 1, n_occ_ab_hole(1) i = occ_hole(i0,1) - hij -= big_array_coulomb_integrals(i,h,p) + hij -= buffer_c(i) enddo do i0 = 1, n_occ_ab_hole(2) i = occ_hole(i0,2) - hij -= big_array_coulomb_integrals(i,h,p) + hij -= buffer_c(i) enddo ! holes :: exchange terms do i0 = 1, n_occ_ab_hole(spin) i = occ_hole(i0,spin) - hij += big_array_exchange_integrals(i,h,p) + hij += buffer_x(i) enddo ! particles :: direct terms do i0 = 1, n_occ_ab_partcl(1) i = occ_partcl(i0,1) - hij += big_array_coulomb_integrals(i,h,p) + hij += buffer_c(i) enddo do i0 = 1, n_occ_ab_partcl(2) i = occ_partcl(i0,2) - hij += big_array_coulomb_integrals(i,h,p) + hij += buffer_c(i) enddo ! particles :: exchange terms do i0 = 1, n_occ_ab_partcl(spin) i = occ_partcl(i0,spin) - hij -= big_array_exchange_integrals(i,h,p) + hij -= buffer_x(i) enddo hij = hij * phase