! --- program tc_bi_ortho_prop BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC implicit none print *, 'Hello world' my_grid_becke = .True. PROVIDE tc_grid1_a tc_grid1_r my_n_pt_r_grid = tc_grid1_r my_n_pt_a_grid = tc_grid1_a touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid read_wf = .True. touch read_wf !call routine_diag call test end ! --- subroutine test implicit none integer :: i print*,'TC Dipole components' do i= 1, 3 print*,tc_bi_ortho_dipole(i,1) enddo integer, allocatable :: occ(:,:) integer :: n_occ_ab(2) allocate(occ(N_int*bit_kind_size,2)) call bitstring_to_list_ab(ref_bitmask, occ, n_occ_ab, N_int) integer :: ispin,j,jorb double precision :: accu accu = 0.d0 do ispin=1, 2 do i = 1, n_occ_ab(ispin) jorb = occ(i,ispin) accu += mo_bi_orth_bipole_z(jorb,jorb) enddo enddo print*,'accu = ',accu end