Fix tests

Author: nedtaylor

test/test_distribs_container.f90

@@ -337,7 +337,7 @@ subroutine test_create(basis, success)
                [ basis_list(i)%spec(1)%name ], [ -9.027_real32 ] &
           )
           species_tmp = basis_list(i)%spec(j)%name(1:3)
-          if(.not.allocated(elements)) then
+          if(.not.allocated(elements).or.size(elements,1).eq.0) then
              elements = [ species_tmp ]
              cycle species_loop
           end if

test/test_generator.f90

@@ -308,7 +308,8 @@ function compare_bas(bas1, bas2) result(output)
     type(basis_type), intent(in) :: bas1, bas2
     logical :: output
 
-    integer :: is, ia
+    integer :: is, ia, ja
+    logical :: ltmp1
     output = .true.
 
   ! Compare the geometries
@@ -324,16 +325,26 @@ function compare_bas(bas1, bas2) result(output)
 
    do is = 1, bas1%nspec
       do ia = 1, bas1%spec(is)%num
-         if( &
-              any( &
-                   abs( &
-                        bas1%spec(is)%atom(ia,:3) - &
-                        bas2%spec(is)%atom(ia,:3) &
-                   ) .ge. 2._real32 * tolerance + 1.E-6_real32 &
-              ) &
-         ) then
+         ltmp1 = .false.
+         do ja = 1, bas2%spec(is)%num
+            if( &
+                 all( &
+                      abs( &
+                           bas1%spec(is)%atom(ia,:3) - &
+                           bas2%spec(is)%atom(ja,:3) - &
+                           ceiling( &
+                                bas1%spec(is)%atom(ia,:3) - &
+                                bas2%spec(is)%atom(ja,:3) - &
+                                0.5_real32 &
+                           ) &
+                      ) .lt. 2._real32 * tolerance + 1.E-6_real32 &
+                 ) &
+            ) ltmp1 = .true.
+         end do
+         if(.not. ltmp1) then
             write(0,*) 'Generator failed to produce expected atom: ', is, ia
             write(0,*) bas1%spec(is)%atom(ia,:3), bas2%spec(is)%atom(ia,:3)
+            output = .false.
          end if
       end do
    end do