Fixed FCI_ZMQ

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -69,7 +69,7 @@ program fci_zmq
 
     n_det_before = N_det
     to_select = N_det
-    to_select = max(64-N_det, to_select)
+    to_select = max(N_det, to_select)
     to_select = min(to_select, N_det_max-n_det_before)
     call ZMQ_selection(to_select, pt2)
     

plugins/Full_CI_ZMQ/run_pt2_slave.irp.f

@@ -9,7 +9,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
   integer                        :: rc, i
 
   integer                        :: worker_id, task_id(1), ctask, ltask
-  character*(1000000)                :: task
+  character(len=:), allocatable  :: task
 
   integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
@@ -26,6 +26,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
   integer :: Nindex
 
   allocate(pt2_detail(N_states, N_det), index(N_det))
+  allocate(character(len=10000) :: task)
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_push      = new_zmq_push_socket(thread)
   call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)

plugins/Full_CI_ZMQ/run_selection_slave.irp.f

@@ -41,8 +41,8 @@ subroutine run_selection_slave(thread,iproc,energy)
     if (done) then
       ctask = ctask - 1
     else
-      integer :: i_generator, i_generator_start, i_generator_max, step, N
-      read (task,*) i_generator_start, i_generator_max, step, N
+      integer :: i_generator, N
+      read(task,*) i_generator, N
       if(buf%N == 0) then
         ! Only first time 
         call create_selection_buffer(N, N*2, buf)
@@ -50,11 +50,7 @@ subroutine run_selection_slave(thread,iproc,energy)
       else
         if(N /= buf%N) stop "N changed... wtf man??"
       end if
-      !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
-      !call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
-      do i_generator=i_generator_start,i_generator_max,step
-        call select_connected(i_generator,energy,pt2,buf,0)
-      enddo
+      call select_connected(i_generator,energy,pt2,buf,0)
     endif
 
     if(done .or. ctask == size(task_id)) then

plugins/Full_CI_ZMQ/selection_buffer.irp.f

@@ -27,7 +27,7 @@ subroutine add_to_selection_buffer(b, det, val)
 
   if(dabs(val) >= b%mini) then
     b%cur += 1
-    b%det(:,:,b%cur) = det(:,:)
+    b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
     b%val(b%cur) = val
     if(b%cur == size(b%val)) then
       call sort_selection_buffer(b)

plugins/Full_CI_ZMQ/zmq_selection.irp.f

@@ -24,17 +24,10 @@ subroutine ZMQ_selection(N_in, pt2)
     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)
-
   character(len=:), allocatable  :: task 
-  allocate(character(len=32*N_det_generators) :: task)
-  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(32*(i-1)+1:32*i),'(I9,X,I9,X,''1'',X,I9,''|'')') i_generator_start, i_generator_max, N
+  allocate(character(len=20*N_det_generators) :: task)
+  do i= 1, N_det_generators
+    write(task(20*(i-1)+1:20*i),'(I9,X,I9,''|'')') i, N
   end do
   call add_task_to_taskserver(zmq_to_qp_run_socket,task)
   deallocate(task)
@@ -49,7 +42,7 @@ subroutine ZMQ_selection(N_in, pt2)
   !$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 fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) 
     call copy_H_apply_buffer_to_wf()
     if (s2_eig) then
       call make_s2_eigenfunction