[CP2K-user] [CP2K:17599] IF statement doesn't work.

[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: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Youmu <youmusplendor at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Friday, 2 September 2022 at 10:18
To: "cp2k at googlegroups.com" <cp2k at 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.
[cid:image001.png at 01D8C10C.6F73D4A0]
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+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/aa1b22ba-9beb-4bd3-a0c9-d520b8f10e3dn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/aa1b22ba-9beb-4bd3-a0c9-d520b8f10e3dn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2C6EDA03-EA33-4F52-9161-B31DCA58AA46%40psi.ch.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220905/209c6044/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 45439 bytes
Desc: image001.png
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220905/209c6044/attachment-0001.png>