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 ! Check that it is a CAS-SD logical :: in_cas integer :: exc_max exc_max = 0 print *, 'CAS determinants' do i=1,N_det_generators do k=i,N_det_generators call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int) exc_max = max(exc_max,degree) enddo call debug_det(psi_det_generators(1,1,i),N_int) print *, '' enddo print *, 'Max excitation degree in the CAS :', exc_max do i=1,N_det in_cas = .False. do k=1,N_det_generators call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int) if (degree == 0) then in_cas = .True. exit endif enddo if (.not.in_cas) then do k=i,N_det call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,i),degree,N_int) if (degree > exc_max+2) then print *, 'Error : This is not a CAS-SD : ' print *, 'CAS determinant:' call debug_det(psi_det(1,1,i),N_int) print *, 'Excited determinant:', degree call debug_det(psi_det(1,1,k),N_int) stop endif enddo endif enddo end