program selection_slave implicit none BEGIN_DOC ! Helper program to compute the PT2 in distributed mode. END_DOC read_wf = .False. SOFT_TOUCH read_wf call provide_everything call switch_qp_run_to_master call run_wf end subroutine provide_everything PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context mo_mono_elec_integral ! PROVIDE pt2_e0_denominator mo_tot_num N_int end subroutine run_wf use f77_zmq implicit none integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket double precision :: energy(N_states) character*(64) :: states(2) integer :: rc, i call provide_everything zmq_context = f77_zmq_ctx_new () states(1) = 'selection' states(2) = 'davidson' zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() do call wait_for_states(states,zmq_state,2) if(trim(zmq_state) == 'Stopped') then exit else if (trim(zmq_state) == 'selection') then ! Selection ! --------- print *, 'Selection' call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) !$OMP PARALLEL PRIVATE(i) i = omp_get_thread_num() call selection_slave_tcp(i, energy) !$OMP END PARALLEL print *, 'Selection done' else if (trim(zmq_state) == 'davidson') then ! Davidson ! -------- print *, 'Davidson' call davidson_miniserver_get() !$OMP PARALLEL PRIVATE(i) i = omp_get_thread_num() call davidson_slave_tcp(i) !$OMP END PARALLEL print *, 'Davidson done' endif end do end subroutine update_energy(energy) implicit none double precision, intent(in) :: energy(N_states) BEGIN_DOC ! Update energy when it is received from ZMQ END_DOC integer :: j,k do j=1,N_states do k=1,N_det CI_eigenvectors(k,j) = psi_coef(k,j) enddo enddo call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int) if (.True.) then do k=1,N_states ci_electronic_energy(k) = energy(k) enddo TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors endif call write_double(6,ci_energy,'Energy') end subroutine selection_slave_tcp(i,energy) implicit none double precision, intent(in) :: energy(N_states) integer, intent(in) :: i call run_selection_slave(0,i,energy) end