Hi Nick
The code looks like a stand-alone program reading a CP2K WFN restart file and writing the information in the same format to a new file. In between the code manipulates the orbital occupations of HOMO and LUMO, i.e. these values are set to 0 and 1, respectively. Check in read/write subroutines in https://github.com/cp2k/cp2k/blob/master/src/qs_mo_io.F for details. Most of the code might have been copy-pasted from there. I guess that the re-written file is then used to restart a CP2K run with a modified orbital occupation.
HTH
Matthias
__________________________________________
Paul Scherrer Institut
Dr. Matthias Krack
OHSA/D07
Forschungsstrasse 111
5232 Villigen PSI
Switzerland
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to
cp2k+uns...@googlegroups.com.
To view this discussion on the web visit
https://groups.google.com/d/msgid/cp2k/63fb747b-1bee-4ea0-9a56-5186d8e98a70n%40googlegroups.com.