program fci_zmq implicit none integer :: i,j,k logical, external :: detEq double precision, allocatable :: pt2(:) integer :: degree integer :: n_det_before, to_select double precision :: threshold_davidson_in allocate (pt2(N_states)) pt2 = 1.d0 threshold_davidson_in = threshold_davidson threshold_davidson = threshold_davidson_in * 100.d0 SOFT_TOUCH threshold_davidson 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 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 ...' E_CI_before(1:N_states) = CI_energy(1:N_states) n_det_before = 0 do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) ) 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_full_ci_zmq_energy(CI_energy(1)) n_det_before = N_det to_select = N_det to_select = max(64-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 SOFT_TOUCH threshold_davidson endif call diagonalize_CI call save_wavefunction call ezfio_set_full_ci_zmq_energy(CI_energy(1)) enddo if (N_det < N_det_max) then threshold_davidson = threshold_davidson_in SOFT_TOUCH threshold_davidson call diagonalize_CI call save_wavefunction call ezfio_set_full_ci_zmq_energy(CI_energy(1)) endif if(do_pt2_end)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 threshold_selectors = 1.d0 threshold_generators = 1d0 E_CI_before(1:N_states) = CI_energy(1:N_states) double precision :: relative_error relative_error=1.d-3 !call ZMQ_pt2(pt2,relative_error) call ZMQ_selection(0, pt2)! pour non-stochastic print *, 'Final step' print *, 'N_det = ', N_det print *, 'N_states = ', N_states do k=1,N_states print *, 'State', k print *, 'PT2 = ', pt2 print *, 'E = ', E_CI_before print *, 'E+PT2 = ', E_CI_before+pt2 print *, '-----' enddo call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) endif call save_wavefunction call ezfio_set_full_ci_zmq_energy(CI_energy(1)) call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) end