libxc
- Robert Schade
- Axel Keller
- xinwu
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-10.2.0 | chem/libxc/4.3.4-GCC-10.2.0 | Noctua 1 |
4.3.4-GCC-9.3.0 | chem/libxc/4.3.4-GCC-9.3.0 | 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