program cisd implicit none integer :: i,k double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) integer :: N_st, iter character*(64) :: perturbation N_st = N_states allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)) pt2 = 1.d0 perturbation = "epstein_nesbet" do while (maxval(abs(pt2(1:N_st))) > 1.d-6) call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st) call diagonalize_CI print *, 'N_det = ', N_det print *, 'N_states = ', N_states print *, 'PT2 = ', pt2 print *, 'E = ', CI_energy print *, 'E+PT2 = ', CI_energy+pt2 if (abort_all) then exit endif enddo deallocate(pt2,norm_pert,H_pert_diag) end