diff --git a/src/bi_ort_ints/bi_ort_ints.irp.f b/src/bi_ort_ints/bi_ort_ints.irp.f index 63b2aa8c..d0367f6f 100644 --- a/src/bi_ort_ints/bi_ort_ints.irp.f +++ b/src/bi_ort_ints/bi_ort_ints.irp.f @@ -7,7 +7,8 @@ program bi_ort_ints my_n_pt_r_grid = 10 my_n_pt_a_grid = 14 touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid - call test_3e +! call test_3e + call test_5idx end subroutine test_3e @@ -19,15 +20,13 @@ subroutine test_3e n = 0 accu = 0.d0 do i = 1, mo_num - do k = 1, mo_num + do k = 1, mo_num do j = 1, mo_num - do l = 1, mo_num + do l = 1, mo_num do m = 1, mo_num - new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) -! do n = 1, mo_num -! call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new) -! call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref) + do n = 1, mo_num + call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new) + call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref) contrib = dabs(new - ref) accu += contrib if(contrib .gt. 1.d-10)then @@ -36,7 +35,7 @@ subroutine test_3e print*,ref,new,contrib stop endif -! enddo + enddo enddo enddo enddo @@ -46,3 +45,48 @@ subroutine test_3e end + +subroutine test_5idx + implicit none + integer :: i,k,j,l,m,n,ipoint + double precision :: accu, contrib,new,ref + i = 1 + k = 1 + n = 0 + accu = 0.d0 + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do l = 1, mo_num + do m = 1, mo_num + new = three_e_5_idx_direct_bi_ort(m,l,j,k,i) + ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) + contrib = dabs(new - ref) + accu += contrib + if(contrib .gt. 1.d-10)then + print*,'direct' + print*,i,k,j,l,m + print*,ref,new,contrib + stop + endif + +! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) +! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) +! contrib = dabs(new - ref) +! accu += contrib +! if(contrib .gt. 1.d-10)then +! print*,'exch12' +! print*,i,k,j,l,m +! print*,ref,new,contrib +! stop +! endif + + enddo + enddo + enddo + enddo + enddo + print*,'accu = ',accu/dble(mo_num)**5 + + +end diff --git a/src/bi_ort_ints/three_body_ijmkl.irp.f b/src/bi_ort_ints/three_body_ijmkl.irp.f index 5220d8c7..1db773f1 100644 --- a/src/bi_ort_ints/three_body_ijmkl.irp.f +++ b/src/bi_ort_ints/three_body_ijmkl.irp.f @@ -1,7 +1,8 @@ ! --- -BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] + BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] +&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_DOC ! @@ -12,257 +13,6 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign END_DOC - implicit none - integer :: i, j, k, m, l - double precision :: integral, wall1, wall0 - - three_e_5_idx_direct_bi_ort = 0.d0 - print *, ' Providing the three_e_5_idx_direct_bi_ort ...' - call wall_time(wall0) - - provide mos_r_in_r_array_transp mos_l_in_r_array_transp - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,m,l,integral) & - !$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort) - !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do l = 1, mo_num - do m = 1, mo_num - call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral) - three_e_5_idx_direct_bi_ort(m,l,j,k,i) = -1.d0 * integral - enddo - enddo - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call wall_time(wall1) - print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0 - -END_PROVIDER - -! --- - -BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] - - BEGIN_DOC - ! - ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs - ! - ! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO - ! - ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign - ! - END_DOC - - implicit none - integer :: i, j, k, m, l - double precision :: integral, wall1, wall0 - - three_e_5_idx_cycle_1_bi_ort = 0.d0 - print *, ' Providing the three_e_5_idx_cycle_1_bi_ort ...' - call wall_time(wall0) - - provide mos_r_in_r_array_transp mos_l_in_r_array_transp - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,m,l,integral) & - !$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort) - !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do l = 1, mo_num - do m = 1, mo_num - call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral) - three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral - enddo - enddo - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call wall_time(wall1) - print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0 - -END_PROVIDER - -! --- - -BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] - - BEGIN_DOC - ! - ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs - ! - ! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO - ! - ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign - ! - END_DOC - - implicit none - integer :: i, j, k, m, l - double precision :: integral, wall1, wall0 - - three_e_5_idx_cycle_2_bi_ort = 0.d0 - print *, ' Providing the three_e_5_idx_cycle_2_bi_ort ...' - call wall_time(wall0) - - provide mos_r_in_r_array_transp mos_l_in_r_array_transp - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,m,l,integral) & - !$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort) - !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do m = 1, mo_num - do l = 1, mo_num - call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral) - three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral - enddo - enddo - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call wall_time(wall1) - print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0 - -END_PROVIDER - -! --- - -BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] - - BEGIN_DOC - ! - ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs - ! - ! three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO - ! - ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign - ! - END_DOC - - implicit none - integer :: i, j, k, m, l - double precision :: integral, wall1, wall0 - - three_e_5_idx_exch23_bi_ort = 0.d0 - print *, ' Providing the three_e_5_idx_exch23_bi_ort ...' - call wall_time(wall0) - - provide mos_r_in_r_array_transp mos_l_in_r_array_transp - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,m,l,integral) & - !$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort) - !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do l = 1, mo_num - do m = 1, mo_num - call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral) - three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral - enddo - enddo - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call wall_time(wall1) - print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0 - -END_PROVIDER - -! --- - -BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] - - BEGIN_DOC - ! - ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs - ! - ! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO - ! - ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign - ! - END_DOC - - implicit none - integer :: i, j, k, m, l - double precision :: integral, wall1, wall0 - - three_e_5_idx_exch13_bi_ort = 0.d0 - print *, ' Providing the three_e_5_idx_exch13_bi_ort ...' - call wall_time(wall0) - - provide mos_r_in_r_array_transp mos_l_in_r_array_transp - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,m,l,integral) & - !$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort) - !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) - do i = 1, mo_num - do k = 1, mo_num - do j = 1, mo_num - do l = 1, mo_num - do m = 1, mo_num - call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral) - three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral - enddo - enddo - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL - - call wall_time(wall1) - print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0 - -END_PROVIDER - -! --- - -BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] - - BEGIN_DOC - ! - ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs - ! - ! three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO - ! - ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign - ! - ! Equivalent to: - ! - ! call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral) - ! - ! three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = -1.d0 * integral - ! - END_DOC - implicit none integer :: i, j, k, m, l double precision :: wall1, wall0 @@ -279,7 +29,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, provide mos_r_in_r_array_transp mos_l_in_r_array_transp PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t - print *, ' Providing the three_e_5_idx_exch12_bi_ort ...' + print *, ' Providing the three_e_5_idx_direct_bi_ort ...' call wall_time(wall0) do m = 1, mo_num @@ -322,6 +72,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, do k = 1, mo_num do j = 1, mo_num do l = 1, mo_num + three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j) three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i) enddo enddo @@ -339,8 +90,8 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, do k = 1, mo_num do j = 1, mo_num do l = 1, mo_num - three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = & - three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j) + three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k,i) + three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j) enddo enddo enddo @@ -350,9 +101,246 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, enddo call wall_time(wall1) - print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0 + print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0 END_PROVIDER ! --- +BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] + + BEGIN_DOC + ! + ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs + ! + ! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO + ! + ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign + ! + END_DOC + + implicit none + double precision :: integral + integer :: i, j, k, m, l + double precision :: wall1, wall0 + integer :: ipoint + double precision :: weight + double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:) + double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:) + allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num)) + allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num)) + allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num)) + allocate(grad_mli(n_points_final_grid,mo_num,mo_num)) + allocate(orb_mat(n_points_final_grid,mo_num,mo_num)) + + provide mos_r_in_r_array_transp mos_l_in_r_array_transp + PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t + + print *, ' Providing the three_e_5_idx_cycle_1_bi_ort ...' + call wall_time(wall0) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,m,l,integral) & + !$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do l = 1, mo_num + do m = 1, mo_num + call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral) + three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral + enddo + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call wall_time(wall1) + print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0 + +END_PROVIDER + +! --- + +BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] + + BEGIN_DOC + ! + ! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs + ! + ! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO + ! + ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign + ! + END_DOC + + implicit none + double precision :: integral + integer :: i, j, k, m, l + double precision :: wall1, wall0 + integer :: ipoint + double precision :: weight + double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:) + double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:) + allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num)) + allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num)) + allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num)) + allocate(grad_mli(n_points_final_grid,mo_num,mo_num)) + allocate(orb_mat(n_points_final_grid,mo_num,mo_num)) + + provide mos_r_in_r_array_transp mos_l_in_r_array_transp + PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t + + print *, ' Providing the three_e_5_idx_cycle_2_bi_ort ...' + call wall_time(wall0) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,m,l,integral) & + !$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do m = 1, mo_num + do l = 1, mo_num + call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral) + three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral + enddo + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call wall_time(wall1) + print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0 + +END_PROVIDER + +! --- + +BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] + + BEGIN_DOC + ! + ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs + ! + ! three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO + ! + ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign + ! + END_DOC + + implicit none + double precision :: integral + integer :: i, j, k, m, l + double precision :: wall1, wall0 + integer :: ipoint + double precision :: weight + double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:) + double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:) + allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num)) + allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num)) + allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num)) + allocate(grad_mli(n_points_final_grid,mo_num,mo_num)) + allocate(orb_mat(n_points_final_grid,mo_num,mo_num)) + + provide mos_r_in_r_array_transp mos_l_in_r_array_transp + PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t + + print *, ' Providing the three_e_5_idx_exch23_bi_ort ...' + call wall_time(wall0) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,m,l,integral) & + !$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do l = 1, mo_num + do m = 1, mo_num + call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral) + three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral + enddo + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call wall_time(wall1) + print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0 + +END_PROVIDER + +! --- + +BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] + + BEGIN_DOC + ! + ! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs + ! + ! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = ::: notice that i is the RIGHT MO and k is the LEFT MO + ! + ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign + ! + END_DOC + + implicit none + double precision :: integral + integer :: i, j, k, m, l + double precision :: wall1, wall0 + integer :: ipoint + double precision :: weight + double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:) + double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:) + allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num)) + allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num)) + allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num)) + allocate(grad_mli(n_points_final_grid,mo_num,mo_num)) + allocate(orb_mat(n_points_final_grid,mo_num,mo_num)) + + provide mos_r_in_r_array_transp mos_l_in_r_array_transp + PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t + + print *, ' Providing the three_e_5_idx_exch13_bi_ort ...' + call wall_time(wall0) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i,j,k,m,l,integral) & + !$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) + do i = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do l = 1, mo_num + do m = 1, mo_num + call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral) + three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral + enddo + enddo + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call wall_time(wall1) + print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0 + +END_PROVIDER + +! --- + +