Merge branch 'master' into dev

src/cipsi/pt2_stoch_routines.irp.f

@@ -77,6 +77,7 @@ logical function testTeethBuilding(minF, N)
     tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
   enddo
   tilde_cW(:) = tilde_cW(:) + 1.d0
+  deallocate(tilde_w)
 
   n0 = 0
   testTeethBuilding = .false.
@@ -89,19 +90,19 @@ logical function testTeethBuilding(minF, N)
     r = tilde_cW(n0 + minF)
     Wt = (1d0 - u0) * f 
     if (dabs(Wt) <= 1.d-3) then
-      return
+      exit
     endif
     if(Wt >= r - u0) then
        testTeethBuilding = .true.
-       return
+       exit
     end if
     n0 += 1
-!    if(N_det_generators - n0 < minF * N) then
     if(n0 > minFN) then
-      return
+      exit
     end if
   end do
-  stop "exited testTeethBuilding"
+  deallocate(tilde_cW)
+
 end function
 
 

src/cipsi/selection.irp.f

@@ -346,6 +346,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   call isort(indices,iorder,nmax)
   deallocate(iorder)
   
+  ! Start with 32 elements. Size will double along with the filtering.
   allocate(preinteresting(0:32), prefullinteresting(0:32),     &
       interesting(0:32), fullinteresting(0:32))
   preinteresting(:) = 0