program fci_zmq implicit none integer :: i,j,k logical, external :: detEq double precision, allocatable :: pt2(:) integer :: degree 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) integer :: n_det_before, to_select 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_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_cas_sd_zmq_energy(CI_energy(1)) n_det_before = N_det to_select = 2*N_det to_select = max(64-to_select, 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_cas_sd_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_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_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 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_pt2(E_CI_before+pt2) endif call save_wavefunction call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) end subroutine ZMQ_selection(N_in, pt2) use f77_zmq use selection_types implicit none character*(512) :: task integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer, intent(in) :: N_in type(selection_buffer) :: b integer :: i, N integer, external :: omp_get_thread_num double precision, intent(out) :: pt2(N_states) if (.True.) then PROVIDE pt2_e0_denominator N = max(N_in,1) provide nproc call new_parallel_job(zmq_to_qp_run_socket,"selection") call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) call zmq_set_running(zmq_to_qp_run_socket) call create_selection_buffer(N, N*2, b) endif integer :: i_generator, i_generator_start, i_generator_max, step ! step = int(max(1.,10*elec_num/mo_tot_num) step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) step = max(1,step) do i= 1, N_det_generators,step i_generator_start = i i_generator_max = min(i+step-1,N_det_generators) write(task,*) i_generator_start, i_generator_max, 1, N call add_task_to_taskserver(zmq_to_qp_run_socket,task) end do !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) i = omp_get_thread_num() if (i==0) then call selection_collector(b, pt2) else call selection_slave_inproc(i) endif !$OMP END PARALLEL call end_parallel_job(zmq_to_qp_run_socket, 'selection') if (N_in > 0) then call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN call copy_H_apply_buffer_to_wf() if (s2_eig) then call make_s2_eigenfunction endif endif end subroutine subroutine selection_slave_inproc(i) implicit none integer, intent(in) :: i call run_selection_slave(1,i,pt2_e0_denominator) end subroutine selection_collector(b, pt2) use f77_zmq use selection_types use bitmasks implicit none type(selection_buffer), intent(inout) :: b double precision, intent(out) :: pt2(N_states) double precision :: pt2_mwen(N_states) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket integer(ZMQ_PTR) :: zmq_socket_pull integer :: msg_size, rc, more integer :: acc, i, j, robin, N, ntask double precision, allocatable :: val(:) integer(bit_kind), allocatable :: det(:,:,:) integer, allocatable :: task_id(:) integer :: done real :: time, time0 zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_pull = new_zmq_pull_socket() allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det)) done = 0 more = 1 pt2(:) = 0d0 call CPU_TIME(time0) do while (more == 1) call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) pt2 += pt2_mwen do i=1, N call add_to_selection_buffer(b, det(1,1,i), val(i)) end do do i=1, ntask if(task_id(i) == 0) then print *, "Error in collector" endif call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) end do done += ntask call CPU_TIME(time) ! print *, "DONE" , done, time - time0 end do call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_pull_socket(zmq_socket_pull) call sort_selection_buffer(b) end subroutine