DFT-FE (Real Space KSDFT implementation)

Installation:

1. Install deal.II (version >=8.5 recommended)

• Download CMake [http: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
• If Deal.II is installed from the source, the MPI and p4est libraries must be installed as prerequisites.

2. Clone the repo

• $ git clone https://[email protected]/rudraa/dft.git (OR) git clone [email protected]:rudraa/dft.git
• $ cd dft
• $ git checkout master

Simulations:

Run a simulation: For debug mode [default mode, very slow]:

• $ cmake CMakeLists.txt -DCMAKE_BUILD_TYPE=Debug For optimized mode:
• $ cmake CMakeLists.txt -DCMAKE_BUILD_TYPE=Release and
• $ make Execution (serial runs):
• $ make run Execution (parallel runs):
• $ mpirun -np nprocs ./main [here nprocs denotes the number of processors]

Visualization: Output of the primal fields (if any) is in standard vtk format (parallel:.pvtu, serial:.vtu files) which can be visualized with the following open source applications:

1. VisIt (https://wci.llnl.gov/simulation/computer-codes/visit/downloads)
2. Paraview (http:https://www.paraview.org/download/)