Fixed selection

plugins/Full_CI_ZMQ/run_selection_slave.irp.f

@@ -61,6 +61,9 @@ subroutine run_selection_slave(thread,iproc,energy)
         call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
         do i=1,buf%cur
           call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
+          if (buf2%cur == buf2%N) then
+            call sort_selection_buffer(buf2)
+          endif
         enddo
         buf%mini = buf2%mini
         pt2 = 0d0

plugins/Full_CI_ZMQ/selection_buffer.irp.f

@@ -41,6 +41,7 @@ subroutine sort_selection_buffer(b)
   implicit none
 
   type(selection_buffer), intent(inout) :: b
+  double precision, allocatable::  absval(:)
   integer, allocatable :: iorder(:)
   double precision, pointer :: vals(:)
   integer(bit_kind), pointer :: detmp(:,:,:)
@@ -48,23 +49,25 @@ subroutine sort_selection_buffer(b)
   logical, external :: detEq
   nmwen = min(b%N, b%cur)
 
-  allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)), vals(size(b%val)))
+
+  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))
   do i=1,b%cur
     iorder(i) = i
   end do
-  call dsort(b%val, iorder, b%cur)
+  call dsort(absval, iorder, b%cur)
   do i=1, nmwen
     detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i))
     detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i))
     vals(i) = b%val(iorder(i))
   end do
-  if (nmwen < b%N) then
-    vals(nmwen+1) = 0.d0
-  endif
+  do i=nmwen+1, size(vals)
+    vals(i) = 0.d0
+  enddo
   deallocate(b%det, b%val)
   b%det => detmp
   b%val => vals
-  b%mini = min(b%mini,b%val(1))
+  b%mini = max(b%mini,dabs(b%val(b%N)))
   b%cur = nmwen
 end subroutine
 

src/Utils/sort.irp.f

@@ -15,17 +15,18 @@ BEGIN_TEMPLATE
   do i=2,isize
     xtmp = x(i)
     i0 = iorder(i)
-    do j = i-1,1,-1
+    j=i-1
+    do while (j>0)
       if ((x(j) <= xtmp)) exit
       x(j+1) = x(j)
       iorder(j+1) = iorder(j)
+      j=j-1
     enddo
     x(j+1) = xtmp
     iorder(j+1) = i0
   enddo
  end subroutine insertion_$Xsort
 
-
  subroutine heap_$Xsort(x,iorder,isize)
   implicit none
   BEGIN_DOC
@@ -314,15 +315,15 @@ BEGIN_TEMPLATE
   $type                          :: xtmp
   integer*8                      :: i, i0, j, jmax
   
-  do i=1_8,isize
+  do i=2_8,isize
     xtmp = x(i)
     i0 = iorder(i)
     j = i-1_8
-    do while (x(j)<xtmp) 
+    do while (j>0_8) 
+      if (x(j)<=xtmp) exit
       x(j+1_8) = x(j)
       iorder(j+1_8) = iorder(j)
       j = j-1_8
-      if (j<1_8) exit
     enddo
     x(j+1_8) = xtmp
     iorder(j+1_8) = i0