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 | |||
|---|---|---|---|---|---|
56.12.62-GCC-1113.2.0 | chem/libxc/5.1.66.2.2-GCC-13.2.0 | Noctua 1, Noctua 2 | |||
6.2.2-GCC-12.3.0 | chem/libxc/6.2.2-GCC-1112.23.0 | Noctua 1, Noctua 2 | |||
6.1.0-intel-compilers-2022.25.1 | chem/libxc/6.1.50-intel-compilers-20212022.2.1 | 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-20212022.21.0 | Noctua 1, Noctua 2 | |||
5.12.53-GCC-1011.3.0 | chem/libxc/5.12.53-GCC-1011.3.0 | Noctua 1, Noctua 2 | |||
45.31.46-intel-iccifortcompilers-20202021.4.3040 | chem/libxc/45.31.46-intel-iccifortcompilers-20202021.4.3040 | Noctua 1, Noctua 2 | |||
45.31.46-GCC-911.32.0 | chem/libxc/45.31.46-GCC-911.32.0 | Noctua 1, Noctua 2 | |||
5.14.3.4.5-intel-compilers-2021.2.0 | chem/libxc/5.1.5-intel-compilers-2021.2.0 | Noctua 2 | |||
5.1.5-GCC-810.3.0 | chem/libxc/45.31.45-GCC-810.3.0 | Noctua 1, Noctua 2 | |||
4.3.4-GCC-10.2.0 | chem/libxc/4.3.4-GCC-10.2.0 | Noctua 1 | |||
4.3.0.14-foss-2018bGCC-9.3.0 | chem/libxc/4.3.0.14-foss-2018b | Noctua 1 | 3.0.1-foss-2018a | chem/libxc/GCC-9.3.0.1-foss-2018a | Noctua 1 |
This table is generated automatically. If you need other versions please contact click pc2-support@uni-paderborn.de.
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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