[CP2K:5145] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Apr 8 13:12:04 CEST 2014


Hi

it runs in my implementation. I have committed the code to the
trunk version. There is also an example input
 tests/QS/regtest-hybrid-4/wB97X-V.inp

I am rather sure that the functional is not yet correct.
Do you have a plan on how to test the correctness of the functional?

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: August Melcher 
Sent by: cp... at googlegroups.com
Date: 04/07/2014 10:41PM
Subject: Re: [CP2K:5145] Re: Implementing new functionals

Right now I'm getting the error message below

*****************************************************************************
 *** 13:34:28 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value ***
 *** for enumeration:wB97X-V                                               ***
 *****************************************************************************


 *****************************************************************************
 *** 13:34:28 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value ***
 *** for enumeration2:wB97X-V                                              ***
 *****************************************************************************


 Looking for words in the input similar to the unknown:
   'WB97X-V'


              CP2K failed to parse the input file.
              A full description of the input for this CP2K version
              can be generated using:

              cp2k.sopt --html-manual

              The manual for the latest version of CP2K is online available:

              http://manual.cp2k.org/trunk

              If this input was an input of a previous version
              of CP2K, you can try to convert it with --permissive-echo.
              However, this will just ignore the unknown keywords ...

Rank 0 [Mon Apr  7 13:34:29 2014] [c9-2c0s0n2] application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
 CP2K| Abnormal program termination, stopped by process number 0
#0  0x2405E5D in _gfortran_backtrace at backtrace.c:258
#1  0x23E2290 in _gfortrani_backtrace_handler at compile_options.c:129
#2  0x26EEE5F in system
#3  0x26EEE0B in raise at pt-raise.c:41
#4  0x27028B0 in abort at abort.c:92
#5  0x25CE2F1 in MPID_Abort
#6  0x259FE22 in MPI_Abort
#7  0x1E74E24 in mpi_abort__
#8  0x6089A8 in __message_passing_MOD_mp_abort
#9  0x428D0D in MAIN__ at cp2k.F:0
_pmiu_daemon(SIGCHLD): [NID 04766] [c9-2c0s0n2] [Mon Apr  7 13:34:29 2014] PE RANK 0 exit signal Aborted
On Monday, April 7, 2014 9:32:04 AM UTC-7, jgh wrote:Hi 
 
any feedback on this?  
 
thank you 
 
Juerg 
  
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie                  FAX   : ++41 44 635 6838 
Universität Zürich                   E-mail: hut... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----Jürg Hutter/at/UZH wrote: ----- 
To: cp... at googlegroups.com 
From: Jürg Hutter/at/UZH 
Date: 03/12/2014 10:10AM 
Subject: [CP2K:5058] Re: Implementing new functionals 
 
Hi  
 
just realized that I interchanged some parameters. 
new file xc_b97.F 
 
Juerg 
  
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie                  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: August Melcher  
Sent by: cp... at googlegroups.com 
Date: 03/11/2014 07:41PM 
Subject: [CP2K:5058] Re: Implementing new functionals 
 
Thanks for the help, but I am still confused about how to add a new parameterization for the BECKE97 functional. You said I am supposed to follow the lead from other parameterizations, so I assume that means I should look at the files where the functional is parameterized and base it off of those. However I am not sure where to find these files and how to make sure that once I have created the new parameterization file the input file can recognize it. Can I specify a file path after PARAMETERIZATION? 
 
On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote: 
Hello, 
 
I would like to implement the ωB97X-V functional as presented in this paper: http://www.ncbi.nlm.nih.gov/pubmed/24430168 
I am relatively new to CP2K so I apologize if this is a trivial question, but would someone mind assisting me in implementing this functional? 
 
Thanks, 
August   
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[attachment "xc_b97.F" removed by Jürg Hutter/at/UZH] 
  
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