LibXC
From ScientificComputing
Contents
Category
Development, Library, DFTDescription
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 |
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 |
License information
LGPLv3.0Links
http://www.tddft.org/programs/octopus/wiki/index.php/Libxchttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:download
http://www.sciencedirect.com/science/article/pii/S0010465512001750