program bi_ort_ints implicit none BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC my_grid_becke = .True. 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 end subroutine test_3e 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_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) contrib = dabs(new - ref) accu += contrib if(contrib .gt. 1.d-10)then print*,'pb !!' print*,i,k,j,l,m,n print*,ref,new,contrib stop endif ! enddo enddo enddo enddo enddo enddo print*,'accu = ',accu/dble(mo_num)**6 end