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diff --git a/academic/elk/README b/academic/elk/README new file mode 100644 index 0000000000..2acde1734e --- /dev/null +++ b/academic/elk/README @@ -0,0 +1,20 @@ +An all-electron full-potential linearised augmented-plane wave +(LAPW) code with many advanced features. Written originally at +Karl-Franzens-Universitat Graz as a milestone of the EXCITING EU +Research and Training Network, the code is designed to be as simple +as possible so that new developments in the field of density +functional theory (DFT) can be added quickly and reliably. The code +is freely available under the GNU General Public License. + + + The code is made to use OpenMP and only build with -fopenmp flag, +although the default building doesn't use additional optimization +flags to OpenMP. + However there is some building options available, that can be set +using the environment variables as following: + If you want to enable more optimizations to OpenMP set OMP_OPT=yes + You can also enable MPI, set MPI=yes and install openmpi or mpich. + It's also possible to use OMP_OPT=yes and MPI=yes together. + + Optional dependence: libxc + To use libxc set LIBXC=yes, this requires libxc |