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
@@ -164,15 +165,10 @@ BEGIN_TEMPLATE
   $type, intent(in)           :: x(isize)
   integer, intent(out)           :: n
   integer :: i
-  if (isize < 2) then
-    n = 1
-    return
-  endif
+  n=1
 
-  if (x(1) >= x(2)) then
-    n=1
-  else
-    n=0
+  if (isize < 2) then
+    return
   endif
 
   do i=2,isize
@@ -191,31 +187,6 @@ SUBST [ X, type ]
  i2 ; integer*2 ;;
 END_TEMPLATE
 
-!BEGIN_TEMPLATE
-! subroutine $Xsort(x,iorder,isize)
-!  implicit none
-!  BEGIN_DOC
-!  ! Sort array x(isize).
-!  ! iorder in input should be (1,2,3,...,isize), and in output
-!  ! contains the new order of the elements.
-!  END_DOC
-!  integer,intent(in)             :: isize
-!  $type,intent(inout)            :: x(isize)
-!  integer,intent(inout)          :: iorder(isize)
-!  integer                        :: n
-!  call sorted_$Xnumber(x,isize,n)
-!  if ( isize-n < 1000) then
-!    call insertion_$Xsort(x,iorder,isize)
-!  else
-!    call heap_$Xsort(x,iorder,isize)
-!  endif
-! end subroutine $Xsort
-!
-!SUBST [ X, type ]
-!   ; real ;;
-! d ; double precision ;;
-!END_TEMPLATE
-
 BEGIN_TEMPLATE
  subroutine $Xsort(x,iorder,isize)
   implicit none
@@ -228,14 +199,17 @@ BEGIN_TEMPLATE
   $type,intent(inout)            :: x(isize)
   integer,intent(inout)          :: iorder(isize)
   integer                        :: n
+  if (isize < 2) then
+    return
+  endif
   call sorted_$Xnumber(x,isize,n)
   if (isize == n) then
     return
   endif
-  if ( isize < 512+n) then
+  if ( isize < 64+n) then
     call insertion_$Xsort(x,iorder,isize)
   else
-    call $Yradix_sort(x,iorder,isize,-1)
+    call heap_$Xsort(x,iorder,isize)
   endif
  end subroutine $Xsort
 
@@ -314,15 +288,15 @@ 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
@@ -445,11 +419,8 @@ BEGIN_TEMPLATE
     
     i0 = 0_$int_type
     i4 = maxval(x)
-    if (i4 == 0_$type) then
-      return
-    endif
     
-    iradix_new = $integer_size-1-leadz(i4)
+    iradix_new = max($integer_size-1-leadz(i4),1)
     mask = ibset(0_$type,iradix_new)
     
     allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err)