Fixed minor bugs

ocaml/Charge.ml

@@ -1,6 +1,6 @@
-open Core.Std;;
+open Core.Std
 
-type t = float with sexp;;
+type t = float with sexp
 
 let of_float x = x
 let of_int   i = Float.of_int i
@@ -14,5 +14,4 @@ let to_string x =
     Printf.sprintf "+%f" x
   else
     Printf.sprintf "%f" x
-;;
 

ocaml/Progress_bar.ml

@@ -22,6 +22,11 @@ let update ~cur_value bar =
 let increment_end bar =
   { bar with end_value=(bar.end_value +. 1.) ; dirty=false }
 
+let clear bar = 
+    Printf.eprintf "                                                                           \r%!";
+    None
+
+
 let increment_cur bar =
   { bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }
 

ocaml/TaskServer.ml

@@ -212,7 +212,7 @@ let end_job msg program_state rep_socket pair_socket =
         reply_ok rep_socket;
         { program_state with
           state        = None ;
-          progress_bar = None ;
+          progress_bar = Progress_bar.clear ();
         }
 
     in

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -128,7 +128,7 @@ program fci_zmq
     double precision :: relative_error
     relative_error=1.d-3
     pt2 = 0.d0
-    if (N_states > 1) then
+    if (N_states == 1) then
       print *,  'Stochastic PT2'
       call ZMQ_pt2(E_CI_before(1), pt2,relative_error) ! Stochastic PT2
     else

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -32,7 +32,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
   sum2above = 0d0
   Nabove = 0d0
 
-  provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight
+  provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
 
   !call random_seed()
   
@@ -52,15 +52,13 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
   print *, '========== ================ ================'
   do while(.true.)
     
-    call write_time(6)
+    call new_parallel_job(zmq_to_qp_run_socket,'pt2')
-    call new_parallel_job(zmq_to_qp_run_socket,"pt2")
     call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
     call create_selection_buffer(1, 1*2, b)
     
     Ncomb=size(comb)/100
     call get_carlo_workbatch(computed, comb, Ncomb, tbc)
 
-    call write_time(6)
 
 
     integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
@@ -123,6 +121,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
       exit
     endif
   end do
+  print *, '========== ================ ================'
 
   deallocate(pt2_detail, comb, computed, tbc)
 
@@ -231,6 +230,9 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
       time0 = omp_get_wtime()
   endif
   timeLast = time0
+
+  call get_first_tooth(actually_computed, tooth)
+  Nabove_old = Nabove(tooth)
   
 !  print *, 'N_deterministic = ', first_det_of_teeth(1)-1
   pullLoop : do while (more == 1)
@@ -288,13 +290,12 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
       else
 !        print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
         if (Nabove(tooth) > Nabove_old) then
-          print '(E10.1, X, F16.10, E16.3,A30)', Nabove(tooth), avg+E, eqt, ''
+          print '(G10.3, X, F16.10, G16.3,A30)', Nabove(tooth), avg+E, eqt, ''
           Nabove_old = Nabove(tooth)
         endif
       endif
     end if
   end do pullLoop
-  print *, '========== ================ ================'
 
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
   call end_zmq_pull_socket(zmq_socket_pull)

plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

@@ -37,7 +37,7 @@ subroutine run_wf
 
   do
 
-    call wait_for_states(states,zmq_state,2)
+    call wait_for_states(states,zmq_state,3)
 
     if(trim(zmq_state) == 'Stopped') then
 

src/Utils/sort.irp.f

@@ -359,6 +359,10 @@ BEGIN_TEMPLATE
   integer                        :: err
   !DIR$ ATTRIBUTES ALIGN : 128   :: iorder1,iorder2, x2, x1
   
+  if (isize < 2) then
+    return
+  endif 
+
   if (iradix == -1) then ! Sort Positive and negative
 
     allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err)