From 92a72a096840c829d9ae5bb8ec0d683bc62ec0d9 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Sat, 10 Jun 2023 11:38:41 +0200 Subject: [PATCH] no aab // --- .../normal_ordered_contractions.irp.f | 210 +++++++++++++++++- src/tc_bi_ortho/test_tc_bi_ortho.irp.f | 43 ++++ 2 files changed, 243 insertions(+), 10 deletions(-) diff --git a/src/tc_bi_ortho/normal_ordered_contractions.irp.f b/src/tc_bi_ortho/normal_ordered_contractions.irp.f index 980181e7..f066c958 100644 --- a/src/tc_bi_ortho/normal_ordered_contractions.irp.f +++ b/src/tc_bi_ortho/normal_ordered_contractions.irp.f @@ -295,7 +295,7 @@ END_PROVIDER ! --- -BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_num)] +BEGIN_PROVIDER [ double precision, no_aab_contraction_v0, (mo_num,mo_num,mo_num,mo_num)] use bitmasks ! you need to include the bitmasks_module.f90 features @@ -310,7 +310,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_ double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:) double precision, allocatable :: tmp_2d(:,:) - print*,' Providing no_aab_contraction ...' + print*,' Providing no_aab_contraction_v0 ...' call wall_time(wall0) PROVIDE N_int @@ -387,7 +387,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_ do p1 = 1, mo_num do h2 = 1, mo_num do p2 = 1, mo_num - no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1) + no_aab_contraction_v0(p2,h2,p1,h1) = no_aab_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1) enddo enddo enddo @@ -435,7 +435,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_ !$OMP PARALLEL DO PRIVATE(h2,p2) do h2 = 1, mo_num do p2 = 1, mo_num - no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2) + no_aab_contraction_v0(p2,h2,p1,h1) = no_aab_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2) enddo enddo !$OMP END PARALLEL DO @@ -449,19 +449,19 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_ deallocate(tmpval_1) deallocate(tmpvec_1) - no_aab_contraction = -0.5d0 * no_aab_contraction + no_aab_contraction_v0 = -0.5d0 * no_aab_contraction_v0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (h1, h2, p1, p2) & - !$OMP SHARED (no_aab_contraction, mo_num) + !$OMP SHARED (no_aab_contraction_v0, mo_num) !$OMP DO do h1 = 1, mo_num do h2 = 1, mo_num do p1 = 1, mo_num do p2 = p1, mo_num - no_aab_contraction(p2,h2,p1,h1) -= no_aab_contraction(p1,h2,p2,h1) + no_aab_contraction_v0(p2,h2,p1,h1) -= no_aab_contraction_v0(p1,h2,p2,h1) enddo enddo enddo @@ -473,7 +473,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_ do h2 = 1, mo_num do p1 = 2, mo_num do p2 = 1, p1-1 - no_aab_contraction(p2,h2,p1,h1) = -no_aab_contraction(p1,h2,p2,h1) + no_aab_contraction_v0(p2,h2,p1,h1) = -no_aab_contraction_v0(p1,h2,p2,h1) enddo enddo enddo @@ -485,15 +485,16 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_ do h2 = h1+1, mo_num do p1 = 2, mo_num do p2 = 1, p1-1 - no_aab_contraction(p2,h2,p1,h1) *= -1.d0 + no_aab_contraction_v0(p2,h2,p1,h1) *= -1.d0 enddo enddo enddo enddo + !$OMP END DO !$OMP END PARALLEL call wall_time(wall1) - print*,' Wall time for no_aab_contraction', wall1-wall0 + print*,' Wall time for no_aab_contraction_v0', wall1-wall0 END_PROVIDER @@ -1329,3 +1330,192 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_ print*,' Wall time for no_aba_contraction', wall1-wall0 END_PROVIDER + +! --- + +BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_num)] + + use bitmasks ! you need to include the bitmasks_module.f90 features + + implicit none + integer :: i, ii, h1, p1, h2, p2, ipoint + integer :: Ne(2) + double precision :: wall0, wall1 + integer, allocatable :: occ(:,:) + integer(bit_kind), allocatable :: key_i_core(:,:) + double precision, allocatable :: tmp_3d(:,:,:) + double precision, allocatable :: tmp1(:,:,:), tmp2(:,:) + double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:) + double precision, allocatable :: tmp_2d(:,:) + + print*,' Providing no_aab_contraction ...' + call wall_time(wall0) + + PROVIDE N_int + + allocate(occ(N_int*bit_kind_size,2)) + allocate(key_i_core(N_int,2)) + + if(core_tc_op) then + do i = 1, N_int + key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1)) + key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2)) + enddo + call bitstring_to_list_ab(key_i_core, occ, Ne, N_int) + else + call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int) + endif + + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint, ii, i, h1, p1, h2, p2, & + !$OMP tmp_2d, tmp_3d, tmp1, tmp2, & + !$OMP tmpval_1, tmpvec_1) & + !$OMP SHARED (n_points_final_grid, mo_num, Ne, occ, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & + !$OMP no_aab_contraction) + + + allocate(tmp_2d(mo_num,mo_num)) + allocate(tmp_3d(mo_num,mo_num,mo_num)) + allocate(tmp1(n_points_final_grid,3,mo_num)) + allocate(tmp2(n_points_final_grid,mo_num)) + allocate(tmpval_1(n_points_final_grid)) + allocate(tmpvec_1(n_points_final_grid,3)) + + tmp_2d = 0.d0 + tmp_3d = 0.d0 + tmp1 = 0.d0 + tmp2 = 0.d0 + tmpval_1 = 0.d0 + tmpvec_1 = 0.d0 + + !$OMP DO + + do ii = 1, Ne(2) + i = occ(ii,2) + + do h1 = 1, mo_num + + do ipoint = 1, n_points_final_grid + tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1) + tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1) + tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1) + enddo + + do p1 = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) + tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) + tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) + enddo + enddo + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 & + , int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid & + , tmp1(1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_3d(1,1,1), mo_num*mo_num) + + do p1 = 1, mo_num + do h2 = 1, mo_num + do p2 = 1, mo_num + !$OMP CRITICAL + no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1) + !$OMP END CRITICAL + enddo + enddo + enddo + + do p1 = 1, mo_num + + do ipoint = 1, n_points_final_grid + tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) & + + int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) & + + int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) ) + enddo + + do h2 = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) + enddo + enddo + + call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 & + , mos_l_in_r_array_transp(1,1), n_points_final_grid & + , tmp2(1,1), n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) + + do h2 = 1, mo_num + do p2 = 1, mo_num + !$OMP CRITICAL + no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2) + !$OMP END CRITICAL + enddo + enddo + + enddo ! p1 + enddo ! h1 + enddo ! i + + !$OMP END DO + + deallocate(tmp_3d) + deallocate(tmp1, tmp2) + deallocate(tmpval_1) + deallocate(tmpvec_1) + + !$OMP END PARALLEL + + no_aab_contraction = -0.5d0 * no_aab_contraction + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (h1, h2, p1, p2) & + !$OMP SHARED (no_aab_contraction, mo_num) + + !$OMP DO + do h1 = 1, mo_num + do h2 = 1, mo_num + do p1 = 1, mo_num + do p2 = p1, mo_num + no_aab_contraction(p2,h2,p1,h1) -= no_aab_contraction(p1,h2,p2,h1) + enddo + enddo + enddo + enddo + !$OMP END DO + + !$OMP DO + do h1 = 1, mo_num + do h2 = 1, mo_num + do p1 = 2, mo_num + do p2 = 1, p1-1 + no_aab_contraction(p2,h2,p1,h1) = -no_aab_contraction(p1,h2,p2,h1) + enddo + enddo + enddo + enddo + !$OMP END DO + + !$OMP DO + do h1 = 1, mo_num-1 + do h2 = h1+1, mo_num + do p1 = 2, mo_num + do p2 = 1, p1-1 + no_aab_contraction(p2,h2,p1,h1) *= -1.d0 + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call wall_time(wall1) + print*,' Wall time for no_aab_contraction', wall1-wall0 + +END_PROVIDER + +! --- diff --git a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f b/src/tc_bi_ortho/test_tc_bi_ortho.irp.f index a3cb1692..4f190407 100644 --- a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f +++ b/src/tc_bi_ortho/test_tc_bi_ortho.irp.f @@ -20,6 +20,7 @@ program tc_bi_ortho !call test_no() call test_no_aba() + call test_no_aab() end subroutine test_h_u0 @@ -340,3 +341,45 @@ end ! --- +subroutine test_no_aab() + + implicit none + integer :: i, j, k, l + double precision :: accu, contrib, new, ref, thr + + print*, ' testing no_aab_contraction ...' + + thr = 1d-8 + + PROVIDE no_aab_contraction_v0 + PROVIDE no_aab_contraction + + accu = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + do k = 1, mo_num + do l = 1, mo_num + + new = no_aab_contraction (l,k,j,i) + ref = no_aab_contraction_v0(l,k,j,i) + contrib = dabs(new - ref) + accu += contrib + if(contrib .gt. thr) then + print*, ' problem on no_aab_contraction' + print*, l, k, j, i + print*, ref, new, contrib + stop + endif + + enddo + enddo + enddo + enddo + print*, ' accu on no_aab_contraction = ', accu / dble(mo_num)**4 + + return +end + +! --- + +