program ddci implicit none integer :: i,k double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:) integer :: N_st, degree N_st = N_states_diag allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st)) character*(64) :: perturbation pt2 = 1.d0 diag_algorithm = "Lapack" if (N_det > N_det_max) then call diagonalize_CI call save_wavefunction psi_det = psi_det_sorted psi_coef = psi_coef_sorted N_det = N_det_max 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 call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) call H_apply_DDCI_selection(pt2, norm_pert, H_pert_diag, N_st) PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted if (N_det > N_det_max) then psi_det = psi_det_sorted psi_coef = psi_coef_sorted N_det = N_det_max 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 = ', E_before+pt2 print *, '-----' if(N_states_diag.gt.1)then print*,'Variational Energy difference' do i = 2, N_st print*,'Delta E = ',CI_energy(i) - CI_energy(1) enddo endif if(N_states.gt.1)then print*,'Variational + perturbative Energy difference' do i = 2, N_st print*,'Delta E = ',E_before(i)+ pt2(i) - (E_before(1) + pt2(1)) enddo endif E_before = CI_energy call ezfio_set_ddci_selected_energy(CI_energy) enddo if(do_pt2_end)then call H_apply_DDCI_pt2(pt2, norm_pert, H_pert_diag, N_st) print *, 'N_det = ', N_det print *, 'N_states = ', N_states print *, 'PT2 = ', pt2 print *, 'E = ', CI_energy print *, 'E+PT2 = ', CI_energy+pt2 endif end