improvement to the print of TDDFPT module

[Daniele Bovi]

Dear developers,
I'm writing this post just to report a small improvement of the code, which 
can be useful for next cp2k versions.
When you perform TDDFPT calculations on systems composed by more than 1000 
Molecular Orbitals, the output cannot show the MO indexes because the 
format allows to print only integers 3 characters long.
The small change should be applied in qs_tddfpt_utils.F line 349.

ORIGINAL CODE cp2k 2.5.1
349                   IF (output_unit>0) WRITE (output_unit,
'(18X,I3,A,I3,10X,F8.3,5X,F8.3)') &
350                        occ, " ->", nhomos(spin)+virt, *ABS*(contribution), 
summed_contributions


EDITED CODE
349                   IF (output_unit>0) WRITE (output_unit,
'(18X,I5,A,I5,10X,F8.3,5X,F8.3)') &
350                        occ, " ->", nhomos(spin)+virt, *ABS*(contribution), 
summed_contributions

Thank you a lot.

Daniele
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140723/df6d41a8/attachment.htm>