DFT-FE (Real Space KSDFT implementation)

Installation:

1. Install deal.II (version >=8.4 recommended)

• 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 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 main directory path to DEAL_II_DIR environemnt variable: $export DEAL_II_DIR = /path/to/deal.ii/

2. Install Alglib and Libxc

• https://www.alglib.net/
• https://octopus-code.org/wiki/Libxc

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

3. 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. From folder containing parameterFile.prm:

• $ ./dftRun -np numProcs 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.