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 PROVIDE N_det_cas 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 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) if(read_wf)then call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array) h = diag_H_mat_elem(psi_det(1,1,N_det),N_int) selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0 soft_touch selection_criterion endif integer :: n_det_before print*,'Beginning the selection ...' E_CI_before(1:N_states) = CI_energy(1:N_states) do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) n_det_before = N_det call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_st) PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted call diagonalize_CI if (N_det > N_det_max) then N_det = N_det_max psi_det = psi_det_sorted psi_coef = psi_coef_sorted touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted endif call save_wavefunction if(n_det_before == N_det)then selection_criterion = selection_criterion * 0.5d0 endif print *, 'N_det = ', N_det print *, 'N_states = ', N_states do k = 1, N_states print*,'State ',k print *, 'PT2 = ', pt2(k) print *, 'E = ', CI_energy(k) print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) enddo print *, '-----' if(N_states.gt.1)then print*,'Variational Energy difference' do i = 2, N_states 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_states print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1)) enddo endif E_CI_before(1:N_states) = CI_energy(1:N_states) call ezfio_set_cas_sd_energy(CI_energy(1)) enddo N_det = min(N_det_max,N_det) touch N_det psi_det psi_coef 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_SD_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(1:N_states) print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states) 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 print *, psi_cas_coef(i,:) call debug_det(psi_cas(1,1,i),N_int) print *, '' enddo print *, 'Max excitation degree in the CAS :', exc_max end