[CP2K:5549] improvement to the print of TDDFPT module

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jul 28 08:28:57 UTC 2014

Thank you, the change is committed to the repository.

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Daniele Bovi 
Sent by: cp... at googlegroups.com
Date: 07/23/2014 02:43PM
Subject: [CP2K:5549] improvement to the print of TDDFPT module

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


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.

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