[devel] iterators vs property output - design question
l... at icm.edu.pl
Mon Jun 10 20:51:59 CEST 2013
Despite of the fact that the path integral branch reached the production
quality (mostly thanks to H.F.) I still have some issues regarding the
iterators that CP2k uses e.g. to determine whether it should print some
property at a given step or not, etc (e.g. PRINT%EACH%MD, etc).
When implementing the iterators for PINT_ENV I tried to follow the
design of the MD branch, so I create the logger..
pint_env%logger => cp_error_get_logger(error)
from the global error structure passed directly from cp2k_run function,
then I add the "MD" iterator - exactly the same way as it is done in
and subsequently iterate it every PINT step:
My problem is that some property calculating routines, e.g. those
responsible for the Wannier centers do not recognize the stepping of the
PINT iterator and output at the default intervals instead of those set
in the input, e.g.
It probably means that either I do not increment the correct iterator or
something is overwriting it without me knowing it.
Could anyone please suggest what could go wrong or maybe explain how the
iterators are supposed to be created and incremented within CP2k ?
I would be very grateful for any help.
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