LIBXC installation
Megha Anand
meghaan... at gmail.com
Fri Sep 9 19:42:50 UTC 2016
Dear All,
I would like to use M06 functional for my system comprising of Fe and S. I
got an error after including FUNCTIONAL XC_HYB_MGGA_XC_M06
*** In order to use libxc you need to download and install it ***
As per the instructions in the INSTALL file in /share/apps/cp2k/cp2k folder:
2k) Library of exchange-correlation functionals libxc (optional, v2.0.1):
* The version 2.0.1 (ONLY this one) of libxc needs to be downloaded
(http://www.tddft.org/programs/octopus/wiki/index.php/Libxc) and
installed.
During the installation, the directory $(LIBXC_DIR)/lib is created.
* Add -D__LIBXC2 to DFLAGS and -L$(LIBXC_DIR)/lib -lxc to LIBS.
I downloaded and installed libxc-2.0.1 in my home directory:
/home/megha/libxc-2.0.1 and the file /home/megha/libxc-2.0.1/lib has been
added. My question is in which file do I find the DFLAGS option to add
-D__LIBXC2 and the other one.
Someone please help.
Thanks,
Megha
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