Merge branch 'master' of github.com:scemama/quantum_package

ocaml/TaskServer.ml

@@ -70,16 +70,7 @@ let bind_socket ~socket_type ~socket ~port =
       with
       | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) )
       | other_exception -> raise other_exception
-  in loop 60;
-  let filename =
-    Printf.sprintf "/tmp/qp_run:%d" port
-  in
-  begin
-    match Sys.file_exists filename with
-    | `Yes -> Sys.remove filename
-    | _ -> ()
-  end;
-  ZMQ.Socket.bind socket ("ipc://"^filename)
+  in loop 60
 
 
 let hostname = lazy (
@@ -133,7 +124,7 @@ let stop ~port =
     let req_socket =
       ZMQ.Socket.create zmq_context ZMQ.Socket.req
     and address =
-      Printf.sprintf "ipc:///tmp/qp_run:%d" port
+      Printf.sprintf "tcp://localhost:%d" port
     in
     ZMQ.Socket.set_linger_period req_socket 1_000_000;
     ZMQ.Socket.connect req_socket address;

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -147,7 +147,7 @@ program fci_zmq
       print *,  'E+PT2    = ', E_CI_before(k)+pt2(k)
       print *,  '-----'
     enddo
-    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+    call ezfio_set_full_ci_zmq_energy(E_CI_before(1))
     call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
   endif
 

plugins/Full_CI_ZMQ/selection_buffer.irp.f

@@ -51,7 +51,7 @@ subroutine sort_selection_buffer(b)
 
 
   allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)), absval(b%cur), vals(size(b%val)))
-  absval = -dabs(b%val(:b%cur))
+  absval = b%val(:b%cur)
   do i=1,b%cur
     iorder(i) = i
   end do

src/Utils/sort.irp.f

@@ -202,11 +202,11 @@ BEGIN_TEMPLATE
   if (isize < 2) then
     return
   endif
-  call sorted_$Xnumber(x,isize,n)
-  if (isize == n) then
-    return
-  endif
-  if ( isize < 32+n) then
+!  call sorted_$Xnumber(x,isize,n)
+!  if (isize == n) then
+!    return
+!  endif
+  if ( isize < 16) then
     call insertion_$Xsort(x,iorder,isize)
   else
     call heap_$Xsort(x,iorder,isize)