@@ -66,30 +66,20 @@ For the compilation of FLEUR you will need:
(without you can only exploit k-point parallelism)
* HDF5 for parallel IO (if you have lots of memory, you might not need to do IO :-)
You should probably create a directory structure like this:
FLEUR now comes with a configuration script. This skript will
create a build sub-directory in the main FLEUR directory (where this file resides) and
then use cmake to generate a makefile. You should use it like
somewhere/src -this is where the source code lives, i.e. the location of this README
somewhere/build -here you can build the code
./configure.sh CONFIGURATION
change to the build directory and type:
where CONFIGURATION refers to a predefined maschine setup. Call ./configure.sh without any
argument for more information.
cmake ../src
After the configure.sh script finishes, you should do
cd build
make
This might generate the FLEUR executables. It most probable will only work on systems we know as
only for those there will be specific configurations in the cmake directory.
If you get errors, you have to configure your build system yourself.
There are two options to do that.
- Either set the environment variable FC to either ifort,pgfortran or gfortran.
Then the configuration in the cmake directory will be used from cmake.[ifort|gfortran|pgfortran].config will be used that can again work for your system or can be adjusted.
- Or you run cmake with the option -DFleur_custom_toolchain and you adjust cmake.config to your needs.
You might find inspiration in the cmake.???.config files provided for several systems.
If your build environment is recognized correctly you can obtain the following executables:
inpgen - the input generator of FLEUR
fleur - general version of FLEUR
fleur_INVS - version of FLEUR suitable for systems with inversion symmetry leading to real matrices
fleur_SOC - version of FLEUR with spin-orbit coupling
All codes might also have a _MPI attached to indicate parallel versions.
\ No newline at end of file
only for those there will be specific configurations available.