Updated PT2

src/cipsi/cipsi.irp.f

@@ -70,8 +70,8 @@ subroutine run_cipsi
 
   do while (                                                         &
         (N_det < N_det_max) .and.                                    &
-        (sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and.               &
+        (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and.               &
-        (sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and.     &
+        (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.     &
         (correlation_energy_ratio <= correlation_energy_ratio_max)   &
         )
       write(*,'(A)')  '--------------------------------------------------------------------------------'

src/cipsi/run_pt2_slave.irp.f

@@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
 
   double precision, intent(in)    :: energy(N_states_diag)
   integer,  intent(in)            :: thread, iproc
-  if (N_det > 100000 ) then
   call run_pt2_slave_large(thread,iproc,energy)
-  else
+!  if (N_det > 100000 ) then
-    call run_pt2_slave_small(thread,iproc,energy)
+!   call run_pt2_slave_large(thread,iproc,energy)
-  endif
+! else
+!   call run_pt2_slave_small(thread,iproc,energy)
+! endif
 end
 
 subroutine run_pt2_slave_small(thread,iproc,energy)
@@ -66,6 +67,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
 
   double precision, external :: memory_of_double, memory_of_int
   integer :: bsize ! Size of selection buffers
+!  logical :: sending
 
   allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
   allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
@@ -162,11 +164,6 @@ end subroutine
 subroutine run_pt2_slave_large(thread,iproc,energy)
  use selection_types
  use f77_zmq
- BEGIN_DOC
-! This subroutine can miss important determinants when the PT2 is completely
-! computed. It should be called only for large workloads where the PT2 is
-! interrupted before the end
- END_DOC
   implicit none
 
   double precision, intent(in)    :: energy(N_states_diag)
@@ -192,12 +189,8 @@ 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()
 
@@ -215,9 +208,6 @@ 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
@@ -244,28 +234,25 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
       ASSERT (b%N == bsize)
     endif
 
+    double precision :: time0, time1
+    call wall_time(time0)
     call pt2_alloc(pt2_data,N_states)
     b%cur = 0
     call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
+    call wall_time(time1)
 
     integer, external :: tasks_done_to_taskserver
     if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
       done = .true.
     endif
     call sort_selection_buffer(b)
-
+    call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
-    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 ) then
-!    endif
-
-    call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
-    if ( iproc == 1 .or. i_generator < 100 .or. done) then
       call omp_set_lock(global_selection_buffer_lock)
       call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
       global_selection_buffer%cur = 0

src/cipsi/stochastic_cipsi.irp.f

@@ -69,8 +69,8 @@ subroutine run_stochastic_cipsi
 
   do while (                                                         &
         (N_det < N_det_max) .and.                                    &
-        (sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and.               &
+        (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and.               &
-        (sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and.     &
+        (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.     &
         (correlation_energy_ratio <= correlation_energy_ratio_max)   &
         )
       write(*,'(A)')  '--------------------------------------------------------------------------------'