diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml index 9a1797f8..6edc8122 100644 --- a/ocaml/TaskServer.ml +++ b/ocaml/TaskServer.ml @@ -678,9 +678,9 @@ let run ~port = (** Debug input *) Printf.sprintf "q:%d r:%d n:%d : %s\n%!" - (Queuing_system.number_of_queued program_state.queue) + (Queuing_system.number_of_queued program_state.queue) (Queuing_system.number_of_running program_state.queue) - (Queuing_system.number_of_tasks program_state.queue) + (Queuing_system.number_of_tasks program_state.queue) (Message.to_string message) |> debug; diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index a5dd8dcf..c81b1266 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -134,7 +134,7 @@ subroutine ZMQ_selection(N_in, pt2) 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 + do i= N_det_generators, 1, -step i_generator_start = max(i-step+1,1) i_generator_max = i write(task,*) i_generator_start, i_generator_max, 1, N diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index f1c4b4a3..84bca0b4 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -1043,23 +1043,23 @@ END_PROVIDER if (rho_mrcc(i,s) == 0.d0) then rho_mrcc(i,s) = 1.d-32 endif - + ! f is such that f.\tilde{c_i} = c_i f = psi_non_ref_coef(i,s) / rho_mrcc(i,s) - + ! Avoid numerical instabilities f = min(f,2.d0) f = max(f,-2.d0) - + norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s) rho_mrcc(i,s) = f enddo ! norm now contains the norm of |T.Psi_0> ! rho_mrcc now contains the f factors - + f = 1.d0/norm ! f now contains 1/ - + norm = 1.d0 do i=1,N_det_ref norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s) @@ -1067,14 +1067,14 @@ END_PROVIDER ! norm now contains f = dsqrt(f*norm) ! f normalises T.Psi_0 such that (1+T)|Psi> is normalized - + norm = norm*f print *, 'norm of |T Psi_0> = ', dsqrt(norm) - + do i=1,N_det_ref norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) enddo - + do i=1,N_det_non_ref rho_mrcc(i,s) = rho_mrcc(i,s) * f enddo diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index 4f355f2b..3646b0b2 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -554,7 +554,6 @@ END_PROVIDER do k=1,N_det_non_ref call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk) -! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki) delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k) !print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int) diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index 50b58f67..cede52c9 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -501,7 +501,7 @@ subroutine davidson_miniserver_end() integer rc character*(64) buf - address = trim(qp_run_address_tcp)//':11223' + address = trim(qp_run_address)//':11223' requester = f77_zmq_socket(zmq_context, ZMQ_REQ) rc = f77_zmq_connect(requester,address) @@ -520,7 +520,7 @@ subroutine davidson_miniserver_get() character*(20) buffer integer rc - address = trim(qp_run_address_tcp)//':11223' + address = trim(qp_run_address)//':11223' requester = f77_zmq_socket(zmq_context, ZMQ_REQ) rc = f77_zmq_connect(requester,address) diff --git a/src/ZMQ/utils.irp.f b/src/ZMQ/utils.irp.f index 84665199..f2703ff8 100644 --- a/src/ZMQ/utils.irp.f +++ b/src/ZMQ/utils.irp.f @@ -17,8 +17,6 @@ END_PROVIDER BEGIN_PROVIDER [ character*(128), qp_run_address ] -&BEGIN_PROVIDER [ character*(128), qp_run_address_ipc ] -&BEGIN_PROVIDER [ character*(128), qp_run_address_tcp ] &BEGIN_PROVIDER [ integer, zmq_port_start ] use f77_zmq implicit none @@ -36,22 +34,19 @@ END_PROVIDER integer :: i do i=len(buffer),1,-1 if ( buffer(i:i) == ':') then - qp_run_address_tcp = trim(buffer(1:i-1)) + qp_run_address = trim(buffer(1:i-1)) read(buffer(i+1:), *) zmq_port_start exit endif enddo - qp_run_address_ipc = 'ipc:///tmp/qp_run' - qp_run_address = qp_run_address_ipc END_PROVIDER - BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ] -&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ] &BEGIN_PROVIDER [ character*(128), zmq_socket_pair_inproc_address ] &BEGIN_PROVIDER [ character*(128), zmq_socket_push_tcp_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ] &BEGIN_PROVIDER [ character*(128), zmq_socket_push_inproc_address ] -&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_tcp_address ] use f77_zmq implicit none BEGIN_DOC @@ -59,12 +54,12 @@ END_PROVIDER END_DOC character*(8), external :: zmq_port + zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' ' zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' ' + zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' ' zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' ' - zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' ' - zmq_socket_push_tcp_address = trim(qp_run_address_tcp)//':'//zmq_port(2)//' ' zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address - zmq_socket_sub_address = trim(qp_run_address)//':'//zmq_port(1)//' ' + zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' ' ! /!\ Don't forget to change subroutine reset_zmq_addresses END_PROVIDER @@ -77,13 +72,12 @@ subroutine reset_zmq_addresses END_DOC character*(8), external :: zmq_port + zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' ' zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' ' + zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' ' zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' ' - zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' ' - zmq_socket_push_tcp_address = trim(qp_run_address_tcp)//':'//zmq_port(2)//' ' zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address - zmq_socket_sub_address = trim(qp_run_address)//':'//zmq_port(1)//' ' - + zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' ' end @@ -111,7 +105,6 @@ subroutine switch_qp_run_to_master exit endif enddo - qp_run_address_tcp = qp_run_address call reset_zmq_addresses end @@ -374,7 +367,7 @@ function new_zmq_sub_socket() stop 'Unable to subscribe new_zmq_sub_socket' endif - rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_address) + rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_tcp_address) if (rc /= 0) then stop 'Unable to connect new_zmq_sub_socket' endif