Selection only or selection+davidson helper

plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

@@ -0,0 +1,108 @@
+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
+!   PROVIDE ci_electronic_energy 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_diag)
+  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_diag)
+  
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call selection_dressing_slave_tcp(i, energy)
+      !$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_diag)
+  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,size(ci_electronic_energy)
+      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_dressing_slave_tcp(i,energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  integer, intent(in)            :: i
+
+  call run_selection_slave(0,i,energy)
+end
+

plugins/Full_CI_ZMQ/selection_slave.irp.f

@@ -23,20 +23,19 @@ subroutine run_wf
   integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
   double precision :: energy(N_states_diag)
-  character*(64) :: states(2)
+  character*(64) :: states(1)
   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)
+    call wait_for_states(states,zmq_state,1)
 
     if(trim(zmq_state) == 'Stopped') then
 
@@ -56,20 +55,6 @@ subroutine run_wf
       !$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