Improving PT2

src/cipsi/pt2_stoch_routines.irp.f

@@ -537,7 +537,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
 
           if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
             time1 = time
-            print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
+            print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1)', c, &
               pt2_data     % pt2(pt2_stoch_istate) +E, &
               pt2_data_err % pt2(pt2_stoch_istate), &
               pt2_data     % variance(pt2_stoch_istate), &

src/cipsi/run_pt2_slave.irp.f

@@ -190,8 +190,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
 
   integer :: bsize ! Size of selection buffers
   logical :: sending
+  double precision :: time_shift
+
   PROVIDE global_selection_buffer global_selection_buffer_lock
 
+  call random_number(time_shift)
+  time_shift = time_shift*15.d0
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
 
@@ -209,6 +213,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
 
   sending = .False.
   done = .False.
+  double precision :: time0, time1
+  call wall_time(time0)
+  time0 = time0+time_shift
   do while (.not.done)
 
     integer, external :: get_tasks_from_taskserver
@@ -244,11 +251,15 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
       done = .true.
     endif
     call sort_selection_buffer(b)
+
+    call wall_time(time1)
+    if (time1-time0 > 15.d0) then
       call omp_set_lock(global_selection_buffer_lock)
       global_selection_buffer%mini = b%mini
       call merge_selection_buffers(b,global_selection_buffer)
       b%cur=0
       call omp_unset_lock(global_selection_buffer_lock)
+      call wall_time(time0)
       if ( iproc == 1 .or. i_generator < 100 .or. done) then
         call omp_set_lock(global_selection_buffer_lock)
         call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
@@ -259,6 +270,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
         call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
         call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
       endif
+    endif
 
     call pt2_dealloc(pt2_data)
   end do

src/cipsi/selection.irp.f

@@ -474,17 +474,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
 !      endif
 
       do i=1,fullinteresting(0)
-        do k=1,N_int
+        fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
-          fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
-          fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
-        enddo
       enddo
 
       do i=1,interesting(0)
-        do k=1,N_int
+        minilist(:,:,i) = psi_det_sorted(:,:,interesting(i))
-          minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
-          minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
-        enddo
       enddo
 
       do s2=s1,2

src/ezfio_files/output.irp.f

@@ -25,7 +25,7 @@ subroutine write_time(iunit)
   ct = ct - output_cpu_time_0
   call wall_time(wt)
   wt = wt - output_wall_time_0
-  write(6,'(A,F14.6,A,F14.6,A)') &
+  write(6,'(A,F14.2,A,F14.2,A)') &
     '.. >>>>> [ WALL TIME: ', wt, '  s ] [ CPU  TIME: ', ct, '  s ] <<<<< ..'
   write(6,*)
 end

src/utils/memory.irp.f

@@ -114,7 +114,7 @@ subroutine print_memory_usage()
   call resident_memory(rss)
   call total_memory(mem)
 
-  write(*,'(A,F14.6,A,F14.6,A)') &
+  write(*,'(A,F14.3,A,F14.3,A)') &
     '.. >>>>> [ RES  MEM : ', rss , &
         ' GB ] [ VIRT MEM : ', mem, ' GB ] <<<<< ..'
 end