program cassd_zmq implicit none integer :: i,j,k double precision, allocatable :: pt2(:) integer :: degree integer :: n_det_before, to_select double precision :: threshold_davidson_in allocate (pt2(N_states)) double precision :: hf_energy_ref logical :: has pt2 = -huge(1.d0) threshold_davidson_in = threshold_davidson threshold_davidson = threshold_davidson_in * 100.d0 SOFT_TOUCH threshold_davidson call diagonalize_CI call save_wavefunction call ezfio_has_hartree_fock_energy(has) if (has) then call ezfio_get_hartree_fock_energy(hf_energy_ref) else hf_energy_ref = ref_bitmask_energy endif 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 call diagonalize_CI call save_wavefunction 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+PT2 = ', CI_energy(k) + pt2(k) print *, '-----' enddo endif double precision :: E_CI_before(N_states) print*,'Beginning the selection ...' if (.True.) then ! Avoid pre-calculation of CI_energy E_CI_before(1:N_states) = CI_energy(1:N_states) endif n_det_before = 0 double precision :: correlation_energy_ratio correlation_energy_ratio = 0.d0 if (.True.) then ! Avoid pre-calculation of CI_energy do while ( & (N_det < N_det_max) .and. & (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & (correlation_energy_ratio <= correlation_energy_ratio_max) & ) correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / & (E_CI_before(1) + pt2(1) - hf_energy_ref) correlation_energy_ratio = min(1.d0,correlation_energy_ratio) print *, 'N_det = ', N_det print *, 'N_states = ', N_states print*, 'correlation_ratio = ', correlation_energy_ratio 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) n_det_before = N_det to_select = N_det to_select = max(N_det, to_select) to_select = min(to_select, N_det_max-n_det_before) call ZMQ_selection(to_select, pt2) PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted if (N_det >= N_det_max) then threshold_davidson = threshold_davidson_in end if call diagonalize_CI call save_wavefunction call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) enddo endif if (N_det < N_det_max) then threshold_davidson = threshold_davidson_in call diagonalize_CI call save_wavefunction call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) endif integer :: exc_max, degree_min exc_max = 0 print *, 'CAS determinants : ', N_det_cas do i=1,min(N_det_cas,20) 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 if(do_pt2)then print*,'Last iteration only to compute the PT2' threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) threshold_generators = max(threshold_generators,threshold_generators_pt2) TOUCH threshold_selectors threshold_generators E_CI_before(1:N_states) = CI_energy(1:N_states) call ZMQ_selection(0, pt2) print *, 'Final step' print *, 'N_det = ', N_det print *, 'N_states = ', N_states do k=1,N_states print *, 'State', k print *, 'PT2 = ', pt2(k) print *, 'E = ', E_CI_before(k) print *, 'E+PT2 = ', E_CI_before(k)+pt2(k) print *, '-----' enddo call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) endif end