program print_2rdm implicit none BEGIN_DOC ! get the active part of the bielectronic energy on a given wave function. ! ! useful to test the active part of the spin trace 2 rdms END_DOC !no_vvvv_integrals = .True. read_wf = .True. !touch read_wf no_vvvv_integrals !call routine !call routine_bis call print_grad end subroutine print_grad implicit none integer :: i do i = 1, nMonoEx if(dabs(gradvec2(i)).gt.1.d-5)then print*,'' print*,i,gradvec2(i),excit(:,i) endif enddo end subroutine routine integer :: i,j,k,l integer :: ii,jj,kk,ll double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral thr = 1.d-10 accu = 0.d0 do ll = 1, n_act_orb l = list_act(ll) do kk = 1, n_act_orb k = list_act(kk) do jj = 1, n_act_orb j = list_act(jj) do ii = 1, n_act_orb i = list_act(ii) integral = get_two_e_integral(i,j,k,l,mo_integrals_map) accu(1) += state_av_act_2_rdm_spin_trace_mo(ii,jj,kk,ll) * integral enddo enddo enddo enddo print*,'accu = ',accu(1) end