program full_ci implicit none integer :: i,k integer :: N_det_old 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 PROVIDE N_det_cas N_det_old = 0 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 do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) N_det_old = N_det call H_apply_CAS_S(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 = ', CI_energy+pt2 print *, '-----' call ezfio_set_cas_sd_energy(CI_energy(1)) if (abort_all) then exit endif if (N_det == N_det_old) then exit endif enddo call diagonalize_CI if(do_pt2_end)then print*,'Last iteration only to compute the PT2' threshold_selectors = 1.d0 threshold_generators = 0.999d0 call H_apply_CAS_S_PT2(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 print *, 'E+PT2 = ', CI_energy+pt2 print *, '-----' call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1)) endif integer :: exc_max, degree_min exc_max = 0 print *, 'CAS determinants : ', N_det_cas do i=1,min(N_det_cas,10) do k=i,N_det_cas call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int) exc_max = max(exc_max,degree) enddo call debug_det(psi_cas(1,1,i),N_int) print *, '' enddo print *, 'Max excitation degree in the CAS :', exc_max end