How can I compile LIBXC-4.0.0 with abinit-8.0.8

Mutta · Post by **Mutta** » Wed Sep 21, 2016 6:12 am

Dear All

For new LIBXC-4.0.0 has been a new functional LDA.

How can I compile new libxc with abinit ?

Mutta

Best

Post by **pouillon** » Thu Nov 24, 2016 12:08 pm

Abinit 8.0 is compatible with LibXC 2.2. Unless you need a very recently added functional, you should use this version.

If you do need LibXC 3.0, please wait for the upcoming Abinit 8.2.

mstud · Post by **mstud** » Fri Jun 30, 2017 1:49 pm

Hi pouillon,

in your posting it sounds like Abinit 8.2.x should support libxc3.0, however, when trying to build Abinit 8.2.3 with libxc3.0.0 I get the following error on configure:

Code: Select all

configure:37455: checking whether this is LibXC version 2.2
conftest.c(115): error #165: too few arguments in function call
          xc_version(&major, &minor);
                                   ^

compilation aborted for conftest.c (code 2)

Then it says "error: external libxc support does not work".
Is this a mistake on my side or did the libxc3.0 support not make it into Abinit 8.2 after all? Where can I find information on which library versions are supported in the different Abinit versions?
Many thanks!

Post by **pouillon** » Fri Jul 21, 2017 5:53 pm

If you have the Autotools (autoconf, automake, libtool) installed on your computer, you can edit config/m4/conn-dft.m4 and change line 216 from:

Code: Select all

      ]])], [abi_dft_libxc_version="yes"], [abi_dft_libxc_version="no"]

to:

Code: Select all

      ]])], [abi_dft_libxc_version="yes"], [abi_dft_libxc_version="yes"])

and then run ''./config/scripts/makemake -s'' from the top source dir of Abinit.

This will disable the version test of LibXC in the build system.

Please let us know if it works with LibXC 3 and LibXC 4.

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