IF statement doesn't work.
Youmu
Krack Matthias (PSI)
Hi Nie
Remove the comment “# or CG”, i.e. everything after “@SET opt_algo CG” in line 1 and try again.
HTH
Matthias
From:
"cp...@googlegroups.com" <cp...@googlegroups.com> on behalf of Youmu <youmus...@gmail.com>
Reply to: "cp...@googlegroups.com" <cp...@googlegroups.com>
Date: Friday, 2 September 2022 at 10:18
To: "cp...@googlegroups.com" <cp...@googlegroups.com>
Subject: [CP2K:17589] IF statement doesn't work.
Dear CP2K all,
I want to make a template .inp file taking the advantage of the IF statement, but it seems that I haven't found the right way to use it.
Below is part of my test input file, and the output file showed the OPTIMIZER used in the GEO_OPT was BFGS even if I had set ${opt_algo} to CG.
Can anyone tell me how to use IF statement correctly in CP2K .inp file?
I am using CP2K v7.1 and any reply will be helpful!
Here I attached my test input and output files.
Yours,
Nie
--
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/aa1b22ba-9beb-4bd3-a0c9-d520b8f10e3dn%40googlegroups.com.
Youmu
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2C6EDA03-EA33-4F52-9161-B31DCA58AA46%40psi.ch.