program full_ci 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" if (N_det > n_det_max_fci) then call diagonalize_CI call save_wavefunction psi_det = psi_det_sorted psi_coef = psi_coef_sorted N_det = n_det_max_fci soft_touch N_det psi_det psi_coef 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 *, '-----' endif do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted if (N_det > n_det_max_fci) then psi_det = psi_det_sorted psi_coef = psi_coef_sorted N_det = n_det_max_fci soft_touch N_det psi_det psi_coef endif 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 *, '-----' call ezfio_set_full_ci_energy(CI_energy) if (abort_all) then exit endif enddo N_det = min(n_det_max_fci,N_det) if(do_pt2_end)then threshold_selectors = 1.d0 threshold_generators = 0.999d0 touch N_det psi_det psi_coef call diagonalize_CI call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) 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 *, '-----' call ezfio_set_full_ci_energy_pt2(CI_energy+pt2) endif deallocate(pt2,norm_pert) end