ABINIT Discussion Forums

Dear users,
i have some questions about the libxc plugin in abinit-7.0.5.
1 Is the version number of libxc on abinit's webpage (e.g. libxc-1.1.0.1 for abinit-7.0.5) equivalent to the libxc on the tddft's webpage (libxc-2.0.1 is the latest)?
2 In the tests of libxc, i found that the HSE06 and B3LYP hybrid functions are availabe in t41.in, however, in the src dictory of libxc-1.1.0.1, i only found the fllowing hybrid functions
hyb_gga_xc_b1wc.c ,hyb_gga_xc_b3lyp.c ,hyb_gga_xc_b97.c ,hyb_gga_xc_o3lyp.c ,hyb_gga_xc_pbeh.c, which dos not include the HSE function, why?
3 Is it possible using compiled libxc-2.0.1 to substitute the original one using --with-libxc-incs, --with-libxc-lib during the configuration?
Thanks in advanced ~



Zhang

It won't work,because the API of LibXC 2.0 is not compatible with the 1.* APIs. The integration of LibXC 2.0 has thus required modifications within Abinit.

I suggest you to wait for the release of Abinit 7.2 if you want to use these functionals. It has full LibXC 2.0 support.

Dear pouillon
Thank you for your reply,
i wonder whether the hse and b3lyp functions is available or not in abinit-7.0.5 , cause the t43 test of libxc works well with these two functions.