Merge pull request #100 from QuantumPackage/dev

Dev

config/ifort_avx.cfg

@@ -32,7 +32,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -mavx -axAVX -O2 -ip -ftz -g
+FCFLAGS  : -mavx -O2 -ip -ftz -g
 
 # Profiling flags
 #################

ocaml/TaskServer.ml

@@ -885,7 +885,9 @@ let run ~port =
 
     Zmq.Socket.send pair_socket @@ string_of_pub_state Stopped;
     Thread.join pub_thread;
-    Zmq.Socket.close rep_socket
+    Zmq.Socket.close pair_socket;
+    Zmq.Socket.close rep_socket;
+    Zmq.Context.terminate zmq_context
 
 
 

src/cipsi/pt2_stoch_routines.irp.f

@@ -115,6 +115,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
 
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket, zmq_socket_pull
   integer, intent(in)            :: N_in
+!  integer, intent(inout)         :: N_in
   double precision, intent(in)   :: relative_error, E(N_states)
   double precision, intent(out)  :: pt2(N_states),error(N_states)
   double precision, intent(out)  :: variance(N_states),norm(N_states)
@@ -136,7 +137,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
     PROVIDE psi_occ_pattern_hii det_to_occ_pattern
   endif
 
-  if (N_det <= max(4,N_states)) then
+  if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
     pt2=0.d0
     variance=0.d0
     norm=0.d0

src/cipsi/run_selection_slave.irp.f

@@ -99,6 +99,17 @@ subroutine run_selection_slave(thread,iproc,energy)
     ctask = ctask + 1
   end do
 
+  if(ctask > 0) then
+    call sort_selection_buffer(buf)
+!    call merge_selection_buffers(buf,buf2)
+    call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
+!    buf%mini = buf2%mini
+    pt2(:) = 0d0
+    variance(:) = 0d0
+    norm(:) = 0d0
+    buf%cur = 0
+  end if
+  ctask = 0
 
   integer, external :: disconnect_from_taskserver
   if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then

src/cipsi/selection.irp.f

@@ -52,7 +52,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
     rpt2(k) = pt2(k)/(1.d0 + norm(k))
   enddo
 
-  avg = sum(rpt2(1:N_st)) / dble(N_st)
+  avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
   do k=1,N_st
     element = exp(dt*(rpt2(k)/avg -1.d0))
     element = min(1.5d0 , element)
@@ -61,7 +61,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
     pt2_match_weight(k) = product(memo_pt2(k,:))
   enddo
 
-  avg = sum(variance(1:N_st)) / dble(N_st)
+  avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
   do k=1,N_st
     element = exp(dt*(variance(k)/avg -1.d0))
     element = min(1.5d0 , element)
@@ -325,7 +325,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
       i = psi_bilinear_matrix_rows(l_a)
       if (nt + exc_degree(i) <= 4) then
         idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
-        if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
+        if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
           indices(k) = idx
           k=k+1
         endif
@@ -349,7 +349,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
         idx = psi_det_sorted_order(                                  &
             psi_bilinear_matrix_order(                               &
             psi_bilinear_matrix_transp_order(l_a)))
-        if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
+        if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
           indices(k) = idx
           k=k+1
         endif