Add degeneracy factor to the QUEST output files.

[GoogleCodeExporter]

Let's say I want to calculate quantity:

S_cdw = \sum_{i,j} \frac {1} {N} (n[i] - 1) (n[j] - 1)

I can get <n[i]n[j]> from the output, but problem is that in the summation is 
need to sum over all i and j, so if I use symmetries I need to extract 
degeneracy factor from the output symmetry file.

It will be really nice if it will be extra info in the output file

before:

0  1  4.5000  0.0000  0.0000 -0.93677043E-06 +-  0.21462312E-08

after:

0  1  4.5000  0.0000  0.0000 -0.93677043E-06 +-  0.21462312E-08 *G*

where G is degeneracy factor

Original issue reported on code.google.com by iglovi...@gmail.com on 19 Mar 2014 at 12:44

[GoogleCodeExporter]

Fixed in revision 9531f929655c  

Original comment by iglovi...@gmail.com on 11 Apr 2014 at 9:45

• Changed state: Fixed