Corrected S^2 eigenfunction bug

scripts/generate_h_apply.py

@@ -222,6 +222,9 @@ class H_apply(object):
       self.data["size_max"] = str(1024*128) 
       self.data["copy_buffer"] = """
       call copy_H_apply_buffer_to_wf
+      if (s2_eig) then
+        call make_s2_eigenfunction
+      endif
       SOFT_TOUCH psi_det psi_coef N_det
       selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
       selection_criterion = selection_criterion_min

src/Perturbation/selection.irp.f

@@ -148,6 +148,7 @@ subroutine make_s2_eigenfunction
   integer, parameter             :: bufsze = 1000
   logical, external              :: is_in_wavefunction
 
+  print *,  irp_here
 !  !TODO DEBUG
 !  do i=1,N_det
 !   do j=i+1,N_det
@@ -174,9 +175,11 @@ subroutine make_s2_eigenfunction
 
   do i=1,N_occ_pattern
     call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int)
+    s += 1
     if (s > smax) then
       deallocate(d)
       allocate ( d(N_int,2,s) )
+      smax = s
     endif
     call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
     do j=1,s