removed limit to deterministic set size

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -323,7 +323,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
         eqt = 0.d0
       endif
       call wall_time(time)
-      if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error) .and. Nabove(tooth) >= 30) then
+      if ( ((dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error)) .and. Nabove(tooth) >= 30) then
         ! Termination
         pt2(pt2_stoch_istate) = avg
         error(pt2_stoch_istate) = eqt

plugins/Generators_full/generators.irp.f

@@ -13,7 +13,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
  N_det_generators = N_det
  do i=1,N_det
    norm = norm + psi_average_norm_contrib_sorted(i)
-   if (norm >= threshold_generators) then
+   if (norm > threshold_generators+1d-10) then
      N_det_generators = i
      exit
    endif

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -227,6 +227,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
 
   pullLoop : do while (loop)
     call pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_buf, task_id, dress_mwen)
+    !print *, cur_cp, ind
     if(floop) then
       call wall_time(time)
       print *, "first_pull", time-time0
@@ -375,7 +376,7 @@ END_PROVIDER
   integer, allocatable :: filler(:)
   integer :: nfiller, lfiller, cfiller
   logical :: fracted
-    
+   
   integer :: first_suspect
   provide psi_coef_generators
   first_suspect = 1
@@ -436,7 +437,7 @@ END_PROVIDER
     end if
 
     !!!!!!!!!!!!!!!!!!!!!!!!
-    if(.FALSE.) then 
+    if(.TRUE.) then 
     do l=first_suspect,N_det_generators
       if((.not. computed(l))) then
         N_dress_jobs+=1
@@ -620,7 +621,6 @@ subroutine add_comb(com, computed, cp, N, tbc)
   
   !DIR$ FORCEINLINE
   call get_comb(com, dets)
-  
   k=N+1
   do i = 1, comb_teeth
     l = dets(i)
@@ -681,10 +681,11 @@ END_PROVIDER
   norm_left = 1d0
   
   comb_step = 1d0/dfloat(comb_teeth)
+  !print *, "comb_step", comb_step
   first_det_of_comb = 1
-  do i=1,min(100,N_det_generators)
+  do i=1,N_det_generators ! min(100,N_det_generators)
+    first_det_of_comb = i
     if(dress_weight(i)/norm_left < comb_step) then
-      first_det_of_comb = i
       exit
     end if
     norm_left -= dress_weight(i)

plugins/dress_zmq/dressing.irp.f

@@ -100,7 +100,7 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
 !  else
 !    errr = 1d-4
 !  end if
-  relative_error = 5.d-5
+  relative_error = 0d0 ! 5.d-5
 
   call write_double(6,relative_error,"Convergence of the stochastic algorithm")
   

plugins/shiftedbk/selection_buffer.irp.f

@@ -137,3 +137,22 @@ subroutine sort_selection_buffer(b)
   b%cur = nmwen
 end subroutine
 
+
+
+subroutine truncate_to_mini(b)
+  use selection_types
+  implicit none
+
+  type(selection_buffer), intent(inout) :: b
+  
+  do
+    if(b%cur == 0) exit
+    if(b%val(b%cur) <= b%mini) exit
+    b%cur -= 1
+  end do
+end subroutine
+
+
+
+
+

plugins/shiftedbk/shifted_bk_routines.irp.f

@@ -52,22 +52,26 @@ subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
   integer :: i
   
     call sort_selection_buffer(sb(iproc))
-    det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
+   
-    double_buf(:sb(iproc)%cur) = sb(iproc)%val(:sb(iproc)%cur)
-    double_buf(sb(iproc)%cur+1:sb(iproc)%cur+N_states) = slave_sum_alpha2(:,iproc)
-    N_buf(1) = 1
-    N_buf(2) = sb(iproc)%cur+N_states
-    N_buf(3) = sb(iproc)%cur
-    
     if(sb(iproc)%cur > 0) then
       !$OMP CRITICAL
       call merge_selection_buffers(sb(iproc), mini_sb)
       !call sort_selection_buffer(mini_sb)
       do i=1,Nproc
-        sb(i)%mini = min(sb(i)%mini, mini_sb%mini)
+        mini_sb%mini = min(sb(i)%mini, mini_sb%mini)
+      end do
+      do i=1,Nproc
+        sb(i)%mini = mini_sb%mini
       end do
       !$OMP END CRITICAL
     end if
+      call truncate_to_mini(sb(iproc))
+      det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
+      double_buf(:sb(iproc)%cur) = sb(iproc)%val(:sb(iproc)%cur)
+      double_buf(sb(iproc)%cur+1:sb(iproc)%cur+N_states) = slave_sum_alpha2(:,iproc)
+      N_buf(1) = 1
+      N_buf(2) = sb(iproc)%cur+N_states
+      N_buf(3) = sb(iproc)%cur
     
     sb(iproc)%cur = 0
     slave_sum_alpha2(:,iproc) = 0d0