subroutine create_selection_buffer(N, siz, res) use selection_types implicit none integer, intent(in) :: N, siz type(selection_buffer), intent(out) :: res allocate(res%det(N_int, 2, siz), res%val(siz)) res%val = 0d0 res%det = 0_8 res%N = N res%mini = 0d0 res%cur = 0 end subroutine subroutine delete_selection_buffer(b) use selection_types implicit none type(selection_buffer), intent(inout) :: b if (associated(b%det)) then deallocate(b%det) endif if (associated(b%val)) then deallocate(b%val) endif end subroutine add_to_selection_buffer(b, det, val) use selection_types implicit none type(selection_buffer), intent(inout) :: b integer(bit_kind), intent(in) :: det(N_int, 2) double precision, intent(in) :: val integer :: i if(val <= b%mini) then b%cur += 1 b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2) b%val(b%cur) = val if(b%cur == size(b%val)) then call sort_selection_buffer(b) end if end if end subroutine subroutine merge_selection_buffers(b1, b2) use selection_types implicit none BEGIN_DOC ! Merges the selection buffers b1 and b2 into b2 END_DOC type(selection_buffer), intent(inout) :: b1 type(selection_buffer), intent(inout) :: b2 integer(bit_kind), pointer :: detmp(:,:,:) double precision, pointer :: val(:) integer :: i, i1, i2, k, nmwen if (b1%cur == 0) return do while (b1%val(b1%cur) > b2%mini) b1%cur = b1%cur-1 if (b1%cur == 0) then return endif enddo nmwen = min(b1%N, b1%cur+b2%cur) allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) ) i1=1 i2=1 do i=1,nmwen if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then exit else if (i1 > b1%cur) then val(i) = b2%val(i2) detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) i2=i2+1 else if (i2 > b2%cur) then val(i) = b1%val(i1) detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) i1=i1+1 else if (b1%val(i1) <= b2%val(i2)) then val(i) = b1%val(i1) detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) i1=i1+1 else val(i) = b2%val(i2) detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) i2=i2+1 endif endif enddo deallocate(b2%det, b2%val) b2%det => detmp b2%val => val b2%mini = min(b2%mini,b2%val(b2%N)) b2%cur = nmwen end subroutine sort_selection_buffer(b) use selection_types implicit none type(selection_buffer), intent(inout) :: b integer, allocatable :: iorder(:) integer(bit_kind), pointer :: detmp(:,:,:) integer :: i, nmwen logical, external :: detEq if (b%cur == 0) return nmwen = min(b%N, b%cur) allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3))) do i=1,b%cur iorder(i) = i end do call dsort(b%val, 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)) end do deallocate(b%det,iorder) b%det => detmp b%mini = min(b%mini,b%val(b%N)) b%cur = nmwen end subroutine