LibXC

Please note that this application page is referring to the old CentOS software stack which is obsolete and does not work any more with the new Ubuntu setup. You can find an overview on the Ubuntu software stack on this wiki page.

Category

Development, Library, DFT

Description

Libxc is a library of exchange-correlation functionals for density-functional theory. In Libxc you can find different types of functionals: LDA, GGA, hybrids, and mGGA (experimental). These functionals depend on local information, in the sense that the value of the potential at a given point depends only on the values of the density -- and the gradient of the density and the kinetic energy density, for the GGA and mGGA cases -- at a given point.

Available versions (Euler, old software stack)

Legacy versions	Supported versions	New versions
		2.2.3, 3.0.0

Please note that this page refers to installations from the old software stack. There are two software stacks on Euler. Newer versions of software are found in the new software stack.

Environment modules (Euler, old software stack)

The libxc module is a smart module, which checks for a loaded compiler module and then loads the corresponding LibXC version. For the module load command example, we use the standard compiler gcc/4.8.2.

Version	Module load command	Additional modules loaded automatically
2.2.3	module load new gcc/4.8.2 libxc/2.2.3

Please note that this page refers to installations from the old software stack. There are two software stacks on Euler. Newer versions of software are found in the new software stack.

License information

LGPLv3.0

Links

http://www.tddft.org/programs/octopus/wiki/index.php/Libxc

http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:download
http://www.sciencedirect.com/science/article/pii/S0010465512001750