program cisd implicit none integer :: i,k double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) integer :: N_st, degree N_st = N_states allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) character*(64) :: perturbation pt2 = 1.d0 diag_algorithm = "Lapack" do while (maxval(abs(pt2(1:N_st))) > 1.d-4) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call diagonalize_CI call save_wavefunction print *, 'N_det = ', N_det print *, 'N_states = ', N_states print *, 'PT2 = ', pt2 print *, 'E = ', CI_energy print *, 'E+PT2 = ', CI_energy+pt2 print *, '-----' if (abort_all) then exit endif enddo ! print *, 'Final step' ! call remove_small_contributions ! 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 ! print *, '-----' deallocate(pt2,norm_pert) end