Using B97M-V functional from trunk version of LIBXC in CP2K simulation

[Janos...@googlemail.com]

Dear Luis,

Have you succeed to perform correct B97M-V calculation with cp2k?
Could you provide a some input files (&XC ...&END XC, pseudo and basis set 
combination) that reasonably give back the results of other implementations 
(eg QCHEM)?  

Best,

Janos



On Friday, July 17, 2015 at 8:34:46 PM UTC+2, lar... at lbl.gov wrote:
>
> As the subject suggests I am trying to use the XC functional B97M-V that 
> is implemented in the trunk version of libxc. The first thing that I did 
> was to compile the trunk version of LIBXC and CP2K 2.6.1. I have been able 
> to run simulations using the conventional functionals from libxc. With 
> "conventional" I mean the ones that are automatically referenced in CP2K 
> after installation in the file cp2k/src/xc/libxc_funcs_m.F".
>
> The functional that I am interested in using can be found in the file 
> /libxc/src/libxc_funcs.f90 under the name XC_MGGA_XC_B97M_V. The references 
> to this functional are not in the libxc_funcs_m.F file of CP2K so I added 
> the references to this functional manually modifying the following files:
>
> In /cp2k/src/xc/libxc_funcs_m.F I added the line: "INTEGER, PARAMETER :: 
> XC_MGGA_XC_B97M_V = 254", where the number 254 is the reference for the 
> functional in the file libxc/src/libxc_funcs.f90)
> In /cp2k/src/xc/xc_libxc.F I added the line "IF 
> (TRIM(func_name)=='XC_MGGA_XC_B97M_V') get_func_id = 254"
>
> However, after adding the references of the functional to these files it 
> still doesn't work (when I run a CP2K simulation using the 
> XC_MGGA_XC_B97M_V says that it cannot find that name). I am not sure if I 
> have to modify any other files or what to do at this point. I would 
> appreciate any help. Thanks in advance!
>
> Best,
> Luis
>
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