AMDKIIT is a density functional theory program package based on plane-wave basis sets for performing ab initio molecular dynamics at higher rungs of density functionals. This program is getting developed at the Indian Institute of Technology Kanpur through a funding received from the National Supercomputing Mission and Center for Development of Advanced Computing, Pune.

To compile the code you require the following

1. CMake version 3.4 or higher

2. gfortran / ifort compiler

3. yaml-cpp(https://github.com/jbeder/yaml-cpp) should be downloaded and copied inside the source directory.

   $ unzip yaml-cpp-master.zip

   $ cd source

   $ rm -r yaml-cpp

   $ mv yaml-cpp-master source/yaml-cpp

4. Lapack libraries

5. FFTW3 libraries

6. LIBXC libraries

See INSTALL for more details

Contributors:

1. Prof. Nisanth N. Nair , IIT Kanpur
2. Dr. Paramita Ghosh, IIT Kanpur
3. Dr. Sudhir K. Sahoo, IIT Dharwad (Open Shell-LDA)
4. Ms. Ritama kar

Contact: [email protected] Copyright: This is an open-source (MIT licensed) project. Contribution is welcome.