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DFT-FE: Real-space DFT calculations using Finite Elements
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DFT-FE (Real Space finite-element based KSDFT implementation) Installation: 1) Install deal.II (version >=8.4 recommended) [Note: DFT-FE is primarily based on the deal.II library. If you have particular questions about deal.II, contact the deal.II discussion groups (https://www.dealii.org/mail.html)] -- Download CMake [https://www.cmake.org/download/] -- Add CMake to your path (e.g. $ PATH="/path/to/cmake/Contents/bin":"$PATH"), preferably in a shell configuration file -- Download and install Deal.II following instructions from from https://www.dealii.org/download.html -- If a deal.II binary is downloaded, open it and follow the instructions in the terminal window. Pre-build binaries recommended for OSX. -- If deal.II is installed from the source, the MPI and p4est libraries must be installed as prerequisites if they are not already installed. -- If not compiled as part of deal.II, install Petsc and Slepc with both real (For Non-periodic problems) and complex (For Periodic problems) data types. -- Important: Add deal.II directory path to DEAL_II_DIR environment variable: $export DEAL_II_DIR = /path/to/deal.ii/ 2) Install Alglib and Libxc -- https://www.alglib.net/ * Download Alglib free C++ edition * After downloading go to $HOME/alglib/cpp/src, create shared library by first compiling all cpp files and then linking them to a shared library. Eg: To compile using g++ compiler do "g++ -c -fPIC *.cpp" and then to link into a shared library do "g++ *.o -shared -o libAlglib.so" -- https://octopus-code.org/wiki/Libxc 3) Clone the repo -- $ git clone https://[email protected]/rudraa/dft-fe.git -- $ cd dft-fe -- $ git checkout master 4) Setting the paths -- set the paths related to alglib, libxc, petsc, slepc both real and complex in CMakeLists.txt in the "dft-fe" folder 5) Install -- Ensure DEAL_II_PATH environment variable is set correctly ( check: $echo $DEAL_II_DIR ) -- $ ./setup.sh (You may need to set permissions. e.g.: $ chmod u=+x setup.sh) Execution: 1) Do the following from the folder containing parameterFile.prm: -- $ mpirun -np numProcs ./dftRun parameterFile.prm (You may need to set permissions for dftRun. e.g.: $ chmod u=+x dftRun) -- Note: numProcs is the number of parallel processes supplied to mpirun. For serial runs numProcs is 1.
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