[Wien] NN bug

[Daniel]

I found a bug in the nn program. In the case.struct I attach it generates a
wrong case.struct_nn. I found that the problem is that, while looking for
equivalent atoms, it does not check that both have the same number of
shells.
I added this check and now it works. The patch to be applied to nn.f is:

--- ../SRC_nn/nn.f    2007-11-09 06:56:36.000000000 -0300
+++ nn.f    2008-06-12 16:30:48.000000000 -0300
@@ -383,6 +383,11 @@
           if(zz(i0).ne.zzo(j)) goto 501
 !     compare atom with index i with all other atoms
 ! equiv          do 510 i1=1,min(ishell(i)-1,ishellmax)
+          if (ishell(i).ne.ishell(j)) then
+             write(66,559) i,j,ishell(i),ishell(j)
+ 559         format(' atom:',i4,' and ATOM:',i4,' differ in number of
shells',i4,'ne',i4)
+             goto 501
+          endif
          do 510 i1=1,ishell(i)-1

if(abs(shdist(i,i1)-shdist(j,i1)).gt.dlimit.and.shdist(i,i1).lt.2.d000*max(a(1),a(2),a(3)))
then
 !            if(abs(shdist(i,i1)-shdist(j,i1)).gt.dlimit) then
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080612/4dbba64f/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: case.struct
Type: application/octet-stream
Size: 6476 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080612/4dbba64f/case.obj