program pouet 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 double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states) double precision :: E_CI_before(N_states) integer :: n_det_before threshold_generators = threshold_generators_pt2 threshold_selectors = threshold_selectors_pt2 SOFT_TOUCH threshold_generators threshold_selectors call H_apply_FCI_PT2_new(pt2, norm_pert, H_pert_diag, N_st) print *, 'Final step' print *, 'N_det = ', N_det print *, 'N_states = ', N_states print *, 'PT2 = ', pt2 print *, 'E = ', CI_energy(1:N_states) print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states) print *, '-----' call ezfio_set_full_ci_energy_pt2(CI_energy(1)+pt2(1)) deallocate(pt2,norm_pert) end