diff --git a/src/tc_bi_ortho/normal_ordered.irp.f b/src/tc_bi_ortho/normal_ordered.irp.f index 3a1e79fd..fea229c9 100644 --- a/src/tc_bi_ortho/normal_ordered.irp.f +++ b/src/tc_bi_ortho/normal_ordered.irp.f @@ -47,12 +47,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_ PROVIDE no_aba_contraction PROVIDE no_aab_contraction + PROVIDE no_aaa_contraction !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aab, hthree_aaa) & !$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth, & - !$OMP no_aba_contraction,no_aab_contraction) + !$OMP no_aba_contraction, no_aab_contraction, no_aaa_contraction) !$OMP DO SCHEDULE (static) do hh1 = 1, n_act_orb h1 = list_act(hh1) @@ -66,33 +67,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_ do pp2 = 1, n_act_orb p2 = list_act(pp2) - ! all contributions from the 3-e terms to the double excitations - ! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant - - ! same spin double excitations : s1 == s2 - if((h1 < h2) .and. (p1 > p2)) then - - ! same spin double excitations with same spin contributions - if(Ne(2) .ge. 3) then - call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2 - else - hthree_aaa = 0.d0 - endif - - else - - if(Ne(2) .ge. 3) then - ! same spin double excitations with same spin contributions - call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa) - else - hthree_aaa = 0.d0 - endif - - endif - - normal_two_body_bi_orth(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) & - + no_aab_contraction(p2,h2,p1,h1) & - + 0.5d0 * hthree_aaa + normal_two_body_bi_orth(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + no_aab_contraction(p2,h2,p1,h1) + no_aaa_contraction(p2,h2,p1,h1) enddo enddo enddo @@ -616,3 +591,565 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_ END_PROVIDER ! --- + +BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_num)] + + BEGIN_DOC + ! + ! if: + ! h1 < h2 + ! p1 > p2 + ! + ! no_aaa_contraction(p2,h2.p1,h1) = 0.5 [Ialpha(p2,h1,p1,h2) + Ibeta(p2,h1,p1,h2)] + ! = -0.5 [Ialpha(p2,h2,p1,h1) + Ibeta(p2,h2,p1,h1)] + ! + ! else: + ! + ! no_aaa_contraction(p2,h2.p1,h1) = 0.5 [Ialpha(p2,h2,p1,h1) + Ibeta(p2,h2,p1,h1)] + ! + ! + ! I(p2,h2,p1,h1) = J(p2,h2,p1,h1) - J(p1,h2,p2,h1) + ! J(p2,h2,p1,h1) = \sum_i [ < i p2 p1 | i h2 h1 > + ! + < p2 p1 i | i h2 h1 > + ! + < p1 i p2 | i h2 h1 > ] + ! + ! + END_DOC + + 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_2d(:,:), tmp_3d(:,:,:) + double precision, allocatable :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:) + double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:) + + print*,' Providing no_aaa_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 + + if(Ne(2) .lt. 3) then + + no_aaa_contraction = 0.d0 + + else + + 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(tmp3(n_points_final_grid,3,mo_num)) + allocate(tmpval_1(n_points_final_grid)) + allocate(tmpval_2(n_points_final_grid)) + allocate(tmpvec_1(n_points_final_grid,3)) + allocate(tmpvec_2(n_points_final_grid,3)) + allocate(tmpvec_3(n_points_final_grid,3)) + + ! purely closed shell part + do ii = 1, Ne(2) + i = occ(ii,2) + + ! to avoid tmp(N^4) + do h1 = 1, mo_num + + ! to minimize the number of operations + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint) & + !$OMP SHARED (n_points_final_grid, i, h1, & + !$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 tmpval_1, tmpval_2, tmpvec_1, tmpvec_2 ) + !$OMP DO + do ipoint = 1, n_points_final_grid + + tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + + tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1) + + tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1) + tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1) + tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1) + + tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i) + tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i) + tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i) + enddo + !$OMP END DO + !$OMP END PARALLEL + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (p1, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, h1, i, & + !$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, & + !$OMP tmpval_1, tmpvec_1, tmp1) + !$OMP DO + 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 + !$OMP END DO + !$OMP END PARALLEL + + 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) + + !$OMP PARALLEL DO PRIVATE(p1,h2,p2) + do p1 = 1, mo_num + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (p2, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, h1, i, & + !$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, & + !$OMP tmpval_2, tmpvec_2, tmp1) + !$OMP DO + do p2 = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1) + tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2) + tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & + , tmp1(1,1,1), 3*n_points_final_grid & + , int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_3d(1,1,1), mo_num) + + !$OMP PARALLEL DO PRIVATE(p1,h2,p2) + do p1 = 1, mo_num + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,p1,h2) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + ! to avoid tmp(N^4) + do p1 = 1, mo_num + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint) & + !$OMP SHARED (n_points_final_grid, i, h1, p1, & + !$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 tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmpvec_3) + !$OMP DO + do ipoint = 1, n_points_final_grid + + tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * & + ( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) & + + int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) & + + int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) ) + + tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i) + + tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1) + tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1) + tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1) + + tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1) + tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1) + tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1) + + tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i) + tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i) + tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i) + enddo + !$OMP END DO + !$OMP END PARALLEL + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (h2, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, i, & + !$OMP mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, & + !$OMP tmp1, tmp2, tmpval_1, tmpval_2, tmpvec_1) + !$OMP DO + do h2 = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) & + + int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) & + + int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) & + + int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3) + + tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2) + tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2) + tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2) + + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 & + , mos_l_in_r_array_transp(1,1), n_points_final_grid & + , tmp2(1,1), n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) + + !$OMP PARALLEL DO PRIVATE(h2,p2) + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2) + enddo + enddo + !$OMP END PARALLEL DO + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (p2, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, i, h1, & + !$OMP int2_grad1_u12_bimo_t, & + !$OMP tmpvec_2, tmpvec_3, tmp2, tmp3) + !$OMP DO + do p2 = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) & + + int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) & + + int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3) + + tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1) + tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1) + tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 & + , tmp2(1,1), n_points_final_grid & + , mos_r_in_r_array_transp(1,1), n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) + + call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 1.d0 & + , tmp3(1,1,1), 3*n_points_final_grid & + , tmp1(1,1,1), 3*n_points_final_grid & + , 1.d0, tmp_2d(1,1), mo_num) + + !$OMP PARALLEL DO PRIVATE(h2,p2) + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2) + enddo + enddo + !$OMP END PARALLEL DO + + enddo ! p1 + enddo ! h1 + enddo ! i + + + + ! purely open-shell part + if(Ne(2) < Ne(1)) then + + do ii = Ne(2) + 1, Ne(1) + i = occ(ii,1) + + + ! to avoid tmp(N^4) + do h1 = 1, mo_num + + ! to minimize the number of operations + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint) & + !$OMP SHARED (n_points_final_grid, i, h1, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & + !$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2 ) + !$OMP DO + 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) + + tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1) + + 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) + + tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i) + tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i) + tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i) + enddo + !$OMP END DO + !$OMP END PARALLEL + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (p1, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, h1, i, & + !$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, & + !$OMP tmpval_1, tmpvec_1, tmp1) + !$OMP DO + do p1 = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) + tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) + tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 & + , int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid & + , tmp1(1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_3d(1,1,1), mo_num*mo_num) + + !$OMP PARALLEL DO PRIVATE(p1,h2,p2) + do p1 = 1, mo_num + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (p2, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, h1, i, & + !$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, & + !$OMP tmpval_2, tmpvec_2, tmp1) + !$OMP DO + do p2 = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1) + tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2) + tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 0.5d0 & + , tmp1(1,1,1), 3*n_points_final_grid & + , int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_3d(1,1,1), mo_num) + + !$OMP PARALLEL DO PRIVATE(p1,h2,p2) + do p1 = 1, mo_num + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,p1,h2) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + ! to avoid tmp(N^4) + do p1 = 1, mo_num + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint) & + !$OMP SHARED (n_points_final_grid, i, h1, p1, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & + !$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmpvec_3) + !$OMP DO + 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) ) + + tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * 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,p1,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,p1,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,p1,i) * mos_r_in_r_array_transp(ipoint,h1) + + tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1) + tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1) + tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1) + + tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i) + tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i) + tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i) + enddo + !$OMP END DO + !$OMP END PARALLEL + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (h2, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, i, & + !$OMP mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, & + !$OMP tmp1, tmp2, tmpval_1, tmpval_2, tmpvec_1) + !$OMP DO + 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) & + + int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) & + + int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) & + + int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3) + + tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2) + tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2) + tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2) + + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 & + , 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) + + !$OMP PARALLEL DO PRIVATE(h2,p2) + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2) + enddo + enddo + !$OMP END PARALLEL DO + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (p2, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, i, h1, & + !$OMP int2_grad1_u12_bimo_t, & + !$OMP tmpvec_2, tmpvec_3, tmp2, tmp3) + !$OMP DO + do p2 = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) & + + int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) & + + int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3) + + tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1) + tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1) + tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 & + , tmp2(1,1), n_points_final_grid & + , mos_r_in_r_array_transp(1,1), n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) + + call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 0.5d0 & + , tmp3(1,1,1), 3*n_points_final_grid & + , tmp1(1,1,1), 3*n_points_final_grid & + , 1.d0, tmp_2d(1,1), mo_num) + + !$OMP PARALLEL DO PRIVATE(h2,p2) + do h2 = 1, mo_num + do p2 = 1, mo_num + no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2) + enddo + enddo + !$OMP END PARALLEL DO + + enddo ! p1 + enddo ! h1 + enddo !i + endif + + deallocate(tmp_2d, tmp_3d) + deallocate(tmp1, tmp2, tmp3) + deallocate(tmpval_1, tmpval_2) + deallocate(tmpvec_1, tmpvec_2, tmpvec_3) + + no_aaa_contraction = -0.5d0 * no_aaa_contraction + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (h1, h2, p1, p2) & + !$OMP SHARED (no_aaa_contraction, mo_num) + + !$OMP DO + do h1 = 1, mo_num + do h2 = 1, mo_num + do p1 = 1, mo_num + do p2 = p1, mo_num + no_aaa_contraction(p2,h2,p1,h1) -= no_aaa_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_aaa_contraction(p2,h2,p1,h1) = -no_aaa_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_aaa_contraction(p2,h2,p1,h1) *= -1.d0 + enddo + enddo + enddo + enddo + !$OMP END PARALLEL + + endif + + call wall_time(wall1) + print*,' Wall time for no_aaa_contraction', wall1-wall0 + +END_PROVIDER + +! --- diff --git a/src/tc_bi_ortho/normal_ordered_old.irp.f b/src/tc_bi_ortho/normal_ordered_old.irp.f index 553cafdb..417580dd 100644 --- a/src/tc_bi_ortho/normal_ordered_old.irp.f +++ b/src/tc_bi_ortho/normal_ordered_old.irp.f @@ -89,6 +89,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_old, (mo_num, mo_num, hthree_aaa = 0.d0 endif endif + normal_two_body_bi_orth_old(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa) enddo enddo @@ -350,7 +351,8 @@ subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree) call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral) int_exc_23 = -1.d0 * integral - hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)) + !hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)) + hthree += 0.5d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)) enddo return