diff --git a/src/bi_ort_ints/bi_ort_ints.irp.f b/src/bi_ort_ints/bi_ort_ints.irp.f index 75af8fb1..7f90c6f3 100644 --- a/src/bi_ort_ints/bi_ort_ints.irp.f +++ b/src/bi_ort_ints/bi_ort_ints.irp.f @@ -18,10 +18,11 @@ program bi_ort_ints ! call test_3e ! call test_5idx ! call test_5idx2 - !call test_4idx - call test_4idx2() - call test_5idx2 - call test_5idx + call test_4idx() + call test_4idx_n4() + !call test_4idx2() + !call test_5idx2 + !call test_5idx end subroutine test_5idx2 @@ -167,13 +168,138 @@ end ! --- +subroutine test_4idx_n4() + + implicit none + integer :: i, j, k, l + double precision :: accu, contrib, new, ref, thr + + thr = 1d-10 + + PROVIDE three_e_4_idx_direct_bi_ort_old + PROVIDE three_e_4_idx_direct_bi_ort_n4 + + accu = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + do k = 1, mo_num + do l = 1, mo_num + + new = three_e_4_idx_direct_bi_ort_n4 (l,k,j,i) + ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i) + contrib = dabs(new - ref) + accu += contrib + if(contrib .gt. thr) then + print*, ' problem in three_e_4_idx_direct_bi_ort_n4' + print*, l, k, j, i + print*, ref, new, contrib + stop + endif + + enddo + enddo + enddo + enddo + print*, ' accu on three_e_4_idx_direct_bi_ort_n4 = ', accu / dble(mo_num)**4 + + ! --- + + PROVIDE three_e_4_idx_exch13_bi_ort_old + PROVIDE three_e_4_idx_exch13_bi_ort_n4 + + accu = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + do k = 1, mo_num + do l = 1, mo_num + + new = three_e_4_idx_exch13_bi_ort_n4 (l,k,j,i) + ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i) + contrib = dabs(new - ref) + accu += contrib + if(contrib .gt. thr) then + print*, ' problem in three_e_4_idx_exch13_bi_ort_n4' + print*, l, k, j, i + print*, ref, new, contrib + stop + endif + + enddo + enddo + enddo + enddo + print*, ' accu on three_e_4_idx_exch13_bi_ort_n4 = ', accu / dble(mo_num)**4 + + ! --- + + PROVIDE three_e_4_idx_cycle_1_bi_ort_old + PROVIDE three_e_4_idx_cycle_1_bi_ort_n4 + + accu = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + do k = 1, mo_num + do l = 1, mo_num + + new = three_e_4_idx_cycle_1_bi_ort_n4 (l,k,j,i) + ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i) + contrib = dabs(new - ref) + accu += contrib + if(contrib .gt. thr) then + print*, ' problem in three_e_4_idx_cycle_1_bi_ort_n4' + print*, l, k, j, i + print*, ref, new, contrib + stop + endif + + enddo + enddo + enddo + enddo + print*, ' accu on three_e_4_idx_cycle_1_bi_ort_n4 = ', accu / dble(mo_num)**4 + + ! --- + + PROVIDE three_e_4_idx_exch23_bi_ort_old + PROVIDE three_e_4_idx_exch23_bi_ort_n4 + + accu = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + do k = 1, mo_num + do l = 1, mo_num + + new = three_e_4_idx_exch23_bi_ort_n4 (l,k,j,i) + ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i) + contrib = dabs(new - ref) + accu += contrib + if(contrib .gt. thr) then + print*, ' problem in three_e_4_idx_exch23_bi_ort_n4' + print*, l, k, j, i + print*, ref, new, contrib + stop + endif + + enddo + enddo + enddo + enddo + print*, ' accu on three_e_4_idx_exch23_bi_ort_n4 = ', accu / dble(mo_num)**4 + + ! --- + + return +end + +! --- + subroutine test_4idx() implicit none integer :: i, j, k, l double precision :: accu, contrib, new, ref, thr - thr = 1d-5 + thr = 1d-10 PROVIDE three_e_4_idx_direct_bi_ort_old PROVIDE three_e_4_idx_direct_bi_ort @@ -231,34 +357,6 @@ subroutine test_4idx() ! --- -! PROVIDE three_e_4_idx_exch12_bi_ort_old -! PROVIDE three_e_4_idx_exch12_bi_ort -! -! accu = 0.d0 -! do i = 1, mo_num -! do j = 1, mo_num -! do k = 1, mo_num -! do l = 1, mo_num -! -! new = three_e_4_idx_exch12_bi_ort (l,k,j,i) -! ref = three_e_4_idx_exch12_bi_ort_old(l,k,j,i) -! contrib = dabs(new - ref) -! accu += contrib -! if(contrib .gt. thr) then -! print*, ' problem in three_e_4_idx_exch12_bi_ort' -! print*, l, k, j, i -! print*, ref, new, contrib -! stop -! endif -! -! enddo -! enddo -! enddo -! enddo -! print*, ' accu on three_e_4_idx_exch12_bi_ort = ', accu / dble(mo_num)**4 - - ! --- - PROVIDE three_e_4_idx_cycle_1_bi_ort_old PROVIDE three_e_4_idx_cycle_1_bi_ort @@ -287,34 +385,6 @@ subroutine test_4idx() ! --- -! PROVIDE three_e_4_idx_cycle_2_bi_ort_old -! PROVIDE three_e_4_idx_cycle_2_bi_ort -! -! accu = 0.d0 -! do i = 1, mo_num -! do j = 1, mo_num -! do k = 1, mo_num -! do l = 1, mo_num -! -! new = three_e_4_idx_cycle_2_bi_ort (l,k,j,i) -! ref = three_e_4_idx_cycle_2_bi_ort_old(l,k,j,i) -! contrib = dabs(new - ref) -! accu += contrib -! if(contrib .gt. thr) then -! print*, ' problem in three_e_4_idx_cycle_2_bi_ort' -! print*, l, k, j, i -! print*, ref, new, contrib -! stop -! endif -! -! enddo -! enddo -! enddo -! enddo -! print*, ' accu on three_e_4_idx_cycle_2_bi_ort = ', accu / dble(mo_num)**4 - - ! --- - PROVIDE three_e_4_idx_exch23_bi_ort_old PROVIDE three_e_4_idx_exch23_bi_ort diff --git a/src/bi_ort_ints/three_body_ijmk.irp.f b/src/bi_ort_ints/three_body_ijmk.irp.f index ee7e88ef..0d466f9f 100644 --- a/src/bi_ort_ints/three_body_ijmk.irp.f +++ b/src/bi_ort_ints/three_body_ijmk.irp.f @@ -3,9 +3,8 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num)] &BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num)] +&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)] &BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)] -!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num)] -!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)] BEGIN_DOC ! @@ -13,28 +12,25 @@ ! ! three_e_4_idx_direct_bi_ort (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_exch13_bi_ort (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO - ! three_e_4_idx_exch12_bi_ort (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO - ! = three_e_4_idx_exch13_bi_ort (j,m,k,i) + ! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO - ! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO - ! = three_e_4_idx_cycle_1_bi_ort(j,m,k,i) ! ! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign ! ! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki ! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm + ! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki ! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm ! END_DOC implicit none - integer :: ipoint, i, j, k, l, m + integer :: ipoint, i, j, k, m, n double precision :: wall1, wall0 - double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:) - double precision, allocatable :: tmp_4d(:,:,:,:) - double precision, allocatable :: tmp4(:,:,:) - double precision, allocatable :: tmp5(:,:) - double precision, allocatable :: tmp_3d(:,:,:) + double precision :: tmp_loc_1, tmp_loc_2 + double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:) + double precision, allocatable :: tmp_2d(:,:) + double precision, allocatable :: tmp_aux_1(:,:,:), tmp_aux_2(:,:) print *, ' Providing the three_e_4_idx_bi_ort ...' call wall_time(wall0) @@ -42,324 +38,188 @@ provide mos_r_in_r_array_transp mos_l_in_r_array_transp - allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num)) - - allocate(tmp1(n_points_final_grid,3,mo_num,mo_num)) - allocate(tmp2(n_points_final_grid,3,mo_num,mo_num)) - allocate(tmp3(n_points_final_grid,3,mo_num,mo_num)) + ! to reduce the number of operations + allocate(tmp_aux_1(n_points_final_grid,4,mo_num)) + allocate(tmp_aux_2(n_points_final_grid,mo_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, l, ipoint) & + !$OMP PRIVATE (n, ipoint) & !$OMP SHARED (mo_num, n_points_final_grid, & !$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 tmp1, tmp2, tmp3) - !$OMP DO COLLAPSE(2) - do i = 1, mo_num - do l = 1, mo_num - do ipoint = 1, n_points_final_grid - - tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint) - tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint) - tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint) - - tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i) - tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i) - tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i) - - tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l) - tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l) - tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l) - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & - , tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid & - , 0.d0, tmp_4d, mo_num*mo_num) - - !$OMP PARALLEL DO PRIVATE(i,j,k,m) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do m = 1, mo_num - three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i) - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & - , tmp3, 3*n_points_final_grid, tmp1, 3*n_points_final_grid & - , 0.d0, tmp_4d, mo_num*mo_num) - - deallocate(tmp1) - - !$OMP PARALLEL DO PRIVATE(i,j,k,m) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do m = 1, mo_num - three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_4d(m,i,j,k) - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - - - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, l, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, & - !$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 tmp1) - !$OMP DO COLLAPSE(2) - do i = 1, mo_num - do l = 1, mo_num - do ipoint = 1, n_points_final_grid - tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint) - tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint) - tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint) - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & - , tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid & - , 0.d0, tmp_4d, mo_num*mo_num) - - deallocate(tmp2) - - !$OMP PARALLEL DO PRIVATE(i,j,k,m) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do m = 1, mo_num - three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_4d(m,k,j,i) - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & - , tmp1, 3*n_points_final_grid, tmp3, 3*n_points_final_grid & - , 0.d0, tmp_4d, mo_num*mo_num) - - deallocate(tmp3) - - !$OMP PARALLEL DO PRIVATE(i,j,k,m) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do m = 1, mo_num - three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i) - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - - - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, l, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, & - !$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 tmp1) - !$OMP DO COLLAPSE(2) - do i = 1, mo_num - do l = 1, mo_num - do ipoint = 1, n_points_final_grid - tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) - tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) - tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & - , tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid & - , 0.d0, tmp_4d, mo_num*mo_num) - - deallocate(tmp1) - - !$OMP PARALLEL DO PRIVATE(i,j,k,m) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do m = 1, mo_num - three_e_4_idx_direct_bi_ort(m,j,k,i) = three_e_4_idx_direct_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i) - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - - deallocate(tmp_4d) - - - allocate(tmp_3d(mo_num,mo_num,mo_num)) - allocate(tmp5(n_points_final_grid,mo_num)) - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, & - !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & - !$OMP final_weight_at_r_vector, & - !$OMP tmp5) + !$OMP tmp_aux_1, tmp_aux_2) !$OMP DO - do i = 1, mo_num + do n = 1, mo_num do ipoint = 1, n_points_final_grid - tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + + tmp_aux_1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * final_weight_at_r_vector(ipoint) + tmp_aux_1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * final_weight_at_r_vector(ipoint) + tmp_aux_1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * final_weight_at_r_vector(ipoint) + tmp_aux_1(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n) * final_weight_at_r_vector(ipoint) + + tmp_aux_2(ipoint,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n) enddo enddo !$OMP END DO !$OMP END PARALLEL + allocate(tmp_2d(mo_num,mo_num)) + allocate(tmp1(n_points_final_grid,4,mo_num)) + allocate(tmp2(n_points_final_grid,4,mo_num)) - allocate(tmp4(n_points_final_grid,mo_num,mo_num)) - - do m = 1, mo_num - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, k, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, m, & - !$OMP int2_grad1_u12_bimo_t, & - !$OMP tmp4) - !$OMP DO COLLAPSE(2) + ! loops approach to break the O(N^4) scaling in memory + do k = 1, mo_num do i = 1, mo_num - do k = 1, mo_num - do ipoint = 1, n_points_final_grid - tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) & - + int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) & - + int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i) - enddo + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) & + !$OMP SHARED (mo_num, n_points_final_grid, i, k, & + !$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 tmp_aux_2, tmp1) + !$OMP DO + do n = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) + tmp_loc_2 = tmp_aux_2(ipoint,n) + + tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,i) * tmp_loc_2 + tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,i) * tmp_loc_2 + tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,i) * tmp_loc_2 + tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * int2_grad1_u12_bimo_t(ipoint,1,k,i) & + + int2_grad1_u12_bimo_t(ipoint,2,n,n) * int2_grad1_u12_bimo_t(ipoint,2,k,i) & + + int2_grad1_u12_bimo_t(ipoint,3,n,n) * int2_grad1_u12_bimo_t(ipoint,3,k,i) + enddo enddo !$OMP END DO !$OMP END PARALLEL - call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 & - , tmp5, n_points_final_grid, tmp4, n_points_final_grid & - , 0.d0, tmp_3d, mo_num) + call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 & + , tmp_aux_1(1,1,1), 4*n_points_final_grid, tmp1(1,1,1), 4*n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) - !$OMP PARALLEL DO PRIVATE(i,j,k) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_3d(j,k,i) - enddo - enddo - enddo - !$OMP END PARALLEL DO - - - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (j, k, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, m, & - !$OMP mos_l_in_r_array_transp, & - !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & - !$OMP tmp4) - !$OMP DO COLLAPSE(2) - do k = 1, mo_num - do j = 1, mo_num - do ipoint = 1, n_points_final_grid - - tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) & - * ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) & - + int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) & - + int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) ) - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 & - , tmp4, n_points_final_grid, mos_r_in_r_array_transp, n_points_final_grid & - , 0.d0, tmp_3d, mo_num*mo_num) - - !$OMP PARALLEL DO PRIVATE(i,j,k) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(m,j,k,i) - tmp_3d(j,k,i) - enddo - enddo - enddo - !$OMP END PARALLEL DO - - enddo - - deallocate(tmp5) - deallocate(tmp_3d) - - - - do i = 1, mo_num - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (m, j, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, i, & - !$OMP mos_r_in_r_array_transp, & - !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & - !$OMP tmp4) - !$OMP DO COLLAPSE(2) + !$OMP PARALLEL DO PRIVATE(j,m) do j = 1, mo_num do m = 1, mo_num - do ipoint = 1, n_points_final_grid + three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_2d(m,j) + enddo + enddo + !$OMP END PARALLEL DO - tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) & - * ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & - + int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & - + int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) - enddo + + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) & + !$OMP SHARED (mo_num, n_points_final_grid, i, k, & + !$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 tmp1, tmp2) + !$OMP DO + do n = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n) + tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i) + + tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2 + tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2 + tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2 + tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) & + + int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) & + + int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n) + + tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n) + tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n) + tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n) + tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,n) enddo enddo !$OMP END DO !$OMP END PARALLEL - call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 & - , tmp4, n_points_final_grid, mos_l_in_r_array_transp, n_points_final_grid & - , 1.d0, three_e_4_idx_cycle_1_bi_ort(1,1,1,i), mo_num*mo_num) + call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 & + , tmp1(1,1,1), 4*n_points_final_grid, tmp_aux_1(1,1,1), 4*n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) - enddo + !$OMP PARALLEL DO PRIVATE(j,m) + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_2d(m,j) + enddo + enddo + !$OMP END PARALLEL DO - deallocate(tmp4) + call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 & + , tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) + !$OMP PARALLEL DO PRIVATE(j,m) + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_cycle_1_bi_ort(m,i,k,j) = -tmp_2d(m,j) + enddo + enddo + !$OMP END PARALLEL DO -! !$OMP PARALLEL DO PRIVATE(i,j,k,m) -! do i = 1, mo_num -! do k = 1, mo_num -! do j = 1, mo_num -! do m = 1, mo_num -! three_e_4_idx_exch12_bi_ort (m,j,k,i) = three_e_4_idx_exch13_bi_ort (j,m,k,i) -! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(j,m,k,i) -! enddo -! enddo -! enddo -! enddo -! !$OMP END PARALLEL DO + enddo ! i + + do j = 1, mo_num + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) & + !$OMP SHARED (mo_num, n_points_final_grid, j, k, & + !$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 tmp1, tmp2) + !$OMP DO + do n = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp_loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,n) + tmp_loc_2 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,j) + + tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,j,n) * tmp_loc_2 + tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,j,n) * tmp_loc_2 + tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,j,n) * tmp_loc_2 + tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * int2_grad1_u12_bimo_t(ipoint,1,j,n) & + + int2_grad1_u12_bimo_t(ipoint,2,n,j) * int2_grad1_u12_bimo_t(ipoint,2,j,n) & + + int2_grad1_u12_bimo_t(ipoint,3,n,j) * int2_grad1_u12_bimo_t(ipoint,3,j,n) + + tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n) + tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n) + tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n) + tmp2(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 & + , tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid & + , 0.d0, tmp_2d(1,1), mo_num) + + !$OMP PARALLEL DO PRIVATE(i,m) + do i = 1, mo_num + do m = 1, mo_num + three_e_4_idx_exch23_bi_ort(m,j,k,i) = -tmp_2d(m,i) + enddo + enddo + !$OMP END PARALLEL DO + + enddo ! j + enddo !k + + deallocate(tmp_2d) + deallocate(tmp1) + deallocate(tmp2) + deallocate(tmp_aux_1) + deallocate(tmp_aux_2) call wall_time(wall1) @@ -370,115 +230,3 @@ END_PROVIDER ! --- -BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)] - - BEGIN_DOC - ! - ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs - ! - ! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO - ! - ! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign - ! - ! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki - ! - END_DOC - - implicit none - integer :: i, j, k, l, m, ipoint - double precision :: wall1, wall0 - double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:) - double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:) - - print *, ' Providing the three_e_4_idx_exch23_bi_ort ...' - call wall_time(wall0) - - provide mos_r_in_r_array_transp mos_l_in_r_array_transp - - - allocate(tmp5(n_points_final_grid,mo_num,mo_num)) - allocate(tmp6(n_points_final_grid,mo_num,mo_num)) - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, l, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, & - !$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 tmp5, tmp6) - !$OMP DO COLLAPSE(2) - do i = 1, mo_num - do l = 1, mo_num - do ipoint = 1, n_points_final_grid - - tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) & - + int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) & - + int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l) - - tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i) - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 & - , tmp5, n_points_final_grid, tmp6, n_points_final_grid & - , 0.d0, three_e_4_idx_exch23_bi_ort, mo_num*mo_num) - - deallocate(tmp5) - deallocate(tmp6) - - - allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num)) - allocate(tmp1(n_points_final_grid,3,mo_num,mo_num)) - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, l, ipoint) & - !$OMP SHARED (mo_num, n_points_final_grid, & - !$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 tmp1) - !$OMP DO COLLAPSE(2) - do i = 1, mo_num - do l = 1, mo_num - do ipoint = 1, n_points_final_grid - tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l) - tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l) - tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l) - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & - , tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid & - , 0.d0, tmp_4d, mo_num*mo_num) - - deallocate(tmp1) - - !$OMP PARALLEL DO PRIVATE(i,j,k,m) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do m = 1, mo_num - three_e_4_idx_exch23_bi_ort(m,j,k,i) = three_e_4_idx_exch23_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i) - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - - deallocate(tmp_4d) - - - call wall_time(wall1) - print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0 - call print_memory_usage() - -END_PROVIDER - -! --- - diff --git a/src/bi_ort_ints/three_body_ijmk_n4.irp.f b/src/bi_ort_ints/three_body_ijmk_n4.irp.f new file mode 100644 index 00000000..157b70f4 --- /dev/null +++ b/src/bi_ort_ints/three_body_ijmk_n4.irp.f @@ -0,0 +1,484 @@ + +! --- + + BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)] +&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)] +&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)] +!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num)] +!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)] + + BEGIN_DOC + ! + ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs + ! + ! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO + ! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO + ! three_e_4_idx_exch12_bi_ort (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO + ! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i) + ! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO + ! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO + ! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i) + ! + ! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign + ! + ! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki + ! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm + ! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm + ! + END_DOC + + implicit none + integer :: ipoint, i, j, k, l, m + double precision :: wall1, wall0 + double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:) + double precision, allocatable :: tmp_4d(:,:,:,:) + double precision, allocatable :: tmp4(:,:,:) + double precision, allocatable :: tmp5(:,:) + double precision, allocatable :: tmp_3d(:,:,:) + + print *, ' Providing the O(N^4) three_e_4_idx_bi_ort ...' + call wall_time(wall0) + + provide mos_r_in_r_array_transp mos_l_in_r_array_transp + + + allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num)) + + allocate(tmp1(n_points_final_grid,3,mo_num,mo_num)) + allocate(tmp2(n_points_final_grid,3,mo_num,mo_num)) + allocate(tmp3(n_points_final_grid,3,mo_num,mo_num)) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, l, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, & + !$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 tmp1, tmp2, tmp3) + !$OMP DO COLLAPSE(2) + do i = 1, mo_num + do l = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint) + tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint) + tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint) + + tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i) + tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i) + tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i) + + tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l) + tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l) + tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & + , tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) + + !$OMP PARALLEL DO PRIVATE(i,j,k,m) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & + , tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) + + deallocate(tmp1) + + !$OMP PARALLEL DO PRIVATE(i,j,k,m) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = -tmp_4d(m,i,j,k) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, l, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, & + !$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 tmp1) + !$OMP DO COLLAPSE(2) + do i = 1, mo_num + do l = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint) + tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint) + tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & + , tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) + + deallocate(tmp2) + + !$OMP PARALLEL DO PRIVATE(i,j,k,m) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_4d(m,k,j,i) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & + , tmp1(1,1,1,1), 3*n_points_final_grid, tmp3(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) + + deallocate(tmp3) + + !$OMP PARALLEL DO PRIVATE(i,j,k,m) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, l, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, & + !$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 tmp1) + !$OMP DO COLLAPSE(2) + do i = 1, mo_num + do l = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & + , tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) + + deallocate(tmp1) + + !$OMP PARALLEL DO PRIVATE(i,j,k,m) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + deallocate(tmp_4d) + + + allocate(tmp_3d(mo_num,mo_num,mo_num)) + allocate(tmp5(n_points_final_grid,mo_num)) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP final_weight_at_r_vector, & + !$OMP tmp5) + !$OMP DO + do i = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + + allocate(tmp4(n_points_final_grid,mo_num,mo_num)) + + do m = 1, mo_num + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, k, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, m, & + !$OMP int2_grad1_u12_bimo_t, & + !$OMP tmp4) + !$OMP DO COLLAPSE(2) + do i = 1, mo_num + do k = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) & + + int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) & + + int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 & + , tmp5(1,1), n_points_final_grid, tmp4(1,1,1), n_points_final_grid & + , 0.d0, tmp_3d(1,1,1), mo_num) + + !$OMP PARALLEL DO PRIVATE(i,j,k) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (j, k, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, m, & + !$OMP mos_l_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & + !$OMP tmp4) + !$OMP DO COLLAPSE(2) + do k = 1, mo_num + do j = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) & + * ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) & + + int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) & + + int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) ) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 & + , tmp4, n_points_final_grid, mos_r_in_r_array_transp, n_points_final_grid & + , 0.d0, tmp_3d, mo_num*mo_num) + + !$OMP PARALLEL DO PRIVATE(i,j,k) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + enddo + + deallocate(tmp5) + deallocate(tmp_3d) + + + + do i = 1, mo_num + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (m, j, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, i, & + !$OMP mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & + !$OMP tmp4) + !$OMP DO COLLAPSE(2) + do j = 1, mo_num + do m = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) & + * ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + + int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + + int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 & + , tmp4, n_points_final_grid, mos_l_in_r_array_transp, n_points_final_grid & + , 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num) + + enddo + + deallocate(tmp4) + + +! !$OMP PARALLEL DO PRIVATE(i,j,k,m) +! do i = 1, mo_num +! do k = 1, mo_num +! do j = 1, mo_num +! do m = 1, mo_num +! three_e_4_idx_exch12_bi_ort (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i) +! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i) +! enddo +! enddo +! enddo +! enddo +! !$OMP END PARALLEL DO + + + call wall_time(wall1) + print *, ' wall time for O(N^4) three_e_4_idx_bi_ort', wall1 - wall0 + call print_memory_usage() + +END_PROVIDER + +! --- + +BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)] + + BEGIN_DOC + ! + ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs + ! + ! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO + ! + ! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign + ! + ! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki + ! + END_DOC + + implicit none + integer :: i, j, k, l, m, ipoint + double precision :: wall1, wall0 + double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:) + double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:) + + print *, ' Providing the O(N^4) three_e_4_idx_exch23_bi_ort_n4 ...' + call wall_time(wall0) + + provide mos_r_in_r_array_transp mos_l_in_r_array_transp + + + allocate(tmp5(n_points_final_grid,mo_num,mo_num)) + allocate(tmp6(n_points_final_grid,mo_num,mo_num)) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, l, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & + !$OMP tmp5, tmp6) + !$OMP DO COLLAPSE(2) + do i = 1, mo_num + do l = 1, mo_num + do ipoint = 1, n_points_final_grid + + tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) & + + int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) & + + int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l) + + tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 & + , tmp5(1,1,1), n_points_final_grid, tmp6(1,1,1), n_points_final_grid & + , 0.d0, three_e_4_idx_exch23_bi_ort_n4(1,1,1,1), mo_num*mo_num) + + deallocate(tmp5) + deallocate(tmp6) + + + allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num)) + allocate(tmp1(n_points_final_grid,3,mo_num,mo_num)) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, l, ipoint) & + !$OMP SHARED (mo_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & + !$OMP tmp1) + !$OMP DO COLLAPSE(2) + do i = 1, mo_num + do l = 1, mo_num + do ipoint = 1, n_points_final_grid + tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l) + tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l) + tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & + , tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid & + , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) + + deallocate(tmp1) + + !$OMP PARALLEL DO PRIVATE(i,j,k,m) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do m = 1, mo_num + three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + + deallocate(tmp_4d) + + + call wall_time(wall1) + print *, ' wall time for O(N^4) three_e_4_idx_exch23_bi_ort_n4', wall1 - wall0 + call print_memory_usage() + +END_PROVIDER + +! --- +