libxc 

Description

Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.

More information

- Homepage: https://www.tddft.org/programs/libxc

Available Versions of libxc

Version

Module

Available on

6.2.2-GCC-13.2.0

chem/libxc/6.2.2-GCC-13.2.0

Noctua 1, Noctua 2

6.2.2-GCC-12.3.0

chem/libxc/6.2.2-GCC-12.3.0

Noctua 1, Noctua 2

6.1.0-intel-compilers-2022.2.1

chem/libxc/6.1.0-intel-compilers-2022.2.1

Noctua 1

6.1.0-GCC-12.2.0

chem/libxc/6.1.0-GCC-12.2.0

Noctua 1

5.2.3-intel-compilers-2022.1.0

chem/libxc/5.2.3-intel-compilers-2022.1.0

Noctua 1, Noctua 2

5.2.3-GCC-11.3.0

chem/libxc/5.2.3-GCC-11.3.0

Noctua 1, Noctua 2

5.1.6-intel-compilers-2021.4.0

chem/libxc/5.1.6-intel-compilers-2021.4.0

Noctua 1, Noctua 2

5.1.6-GCC-11.2.0

chem/libxc/5.1.6-GCC-11.2.0

Noctua 1, Noctua 2

5.1.5-intel-compilers-2021.2.0

chem/libxc/5.1.5-intel-compilers-2021.2.0

Noctua 2

5.1.5-GCC-10.3.0

chem/libxc/5.1.5-GCC-10.3.0

Noctua 1, Noctua 2

4.3.4-GCC-9.3.0

chem/libxc/4.3.4-GCC-9.3.0

Noctua 1

4.3.4-GCC-10.2.0

chem/libxc/4.3.4-GCC-10.2.0

Noctua 1

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for libxc

If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.

Noctua 1 and Noctua 2

An example C code using Libxc is available in the LIBXC Documentation. You can use the following commands to load the Libxc module and then compile the example code.


# load the Libxc module

module load chem/libxc/5.1.6-GCC-11.2.0

# compile the Libxc example C code

gcc <Libxc example C code> -lxc -lm