program projected_operators implicit none BEGIN_DOC ! TODO END_DOC read_wf = .True. touch read_wf ! You specify that you want to avoid any contribution from ! orbitals coming from core no_core_density = .True. touch no_core_density mu_of_r_potential = "cas_full" touch mu_of_r_potential print*,'Using Valence Only functions' call test_f_HF_valence_ab call routine_full_mos call test_f_ii_valence_ab call test_f_ia_valence_ab call test_f_ii_ia_aa_valence_ab call test end subroutine test implicit none integer :: i_point double precision :: ref, new, accu, weight accu = 0.d0 do i_point = 1, n_points_final_grid ref = f_hf_cholesky_sparse(i_point) new = f_hf_cholesky_sparse_bis(i_point) weight = final_weight_at_r_vector(i_point) accu += dabs(ref - new) * weight enddo print*,'accu = ',accu end