program cisd implicit none integer :: i,k double precision, allocatable :: eigvalues(:),eigvectors(:,:) double precision, allocatable :: pt2(:), norm_pert(:) double precision :: H_pert_diag, E_old integer :: N_st, iter N_st = N_states allocate (pt2(N_st), norm_pert(N_st)) allocate(eigvalues(n_states),eigvectors(n_det,n_states)) pt2 = 1.d0 do while (maxval(abs(pt2(1:N_st))) > 1.d-6) E_old = CI_energy(1) call H_apply_cisd_selection(pt2, norm_pert, H_pert_diag, N_st) print *, 'N_det = ', N_det print *, 'N_states = ', N_states print *, 'PT2 = ', pt2 print *, 'E = ', E_old print *, 'E+PT2 = ', E_old+pt2 enddo end