[QE-users] Quantum Espresso 7.2 with LibXC 6.2.2

[Fabrizio Ferrari Ruffino]

Hello,
the file CMakeLists.txt  is related to the CMake builder, which you are not using (you are using autotools), so it does not help. Try to change the configure option like this:
--with-libxc-prefix=/usr/local/libxc
so no /lib/
Also, if you need to use a libxc gga_x functional be aware of this:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg43743.html

Cheers,
Fabrizio


CNR IOM
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Collins Nganou <Collins_Nganou at cbu.ca>
Sent: Monday, August 21, 2023 9:01 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2

Hello everyone,

I am trying to install quantum espresso(QE) with Libxc-6.2.2.
Following the procedure in the user manual or the suggestion of "Paolo and Takahiro" posted Tue Sep 6 06:08:38 CEST 2022 I fail to overcome the error in QE configuration (see below).

Libxc-6.2.2 was installed will the following configuration: ./configure CC=nvcc FC=nvfortran  --prefix=/usr/local/libxc
and QE was: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/qe-7.2 --with-libxc=yes  --with-libxc-prefix=/usr/local/libxc/lib

I received the following error message:

grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
checking for libxc... no (-I/usr/local/libxc/lib/include -L/usr/local/libxc/lib/lib -lxcf03 -lxc)
configure: error: Could not find required libxc library.

I check the CMakeLists.txt  of QE, in principle it should detect the version of libxc-6.2.2 at the line
   else()
        message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran enabled.")
   endif()
of # LIBXC

I am looking for any suggestions thank you.


Albert Collins, PhD
Cape Breton University





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