Removed all ipc between Fortran and OCaml

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;
 

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

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/ <T.Psi_0|T.Psi_0>
-     
+
      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 <Psi_SD|Psi_SD>
      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

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)

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)

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