1. Have you tried to use statistical distributions for the initial values of coefficients in the development of molecular orbitals on the basis set functions? Would you like to match the obtained results with the known data and to study convergence/divergence of iterations?
2. Have you tried to generate massive amounts of simulation results and feed it to a machine learning engine to infer a new heuristic / law / molecular force-field?
3. Have you dreamed of cracking and hacking molecular modeling without fear to 'break something' or 'being looking ignorant' ?

If you are reading this line, Welcome to funDFT ! :)

Dream BIG and have FUN!

funDFT is an implementation of the SCF method with the focus on a reasonable balance between clear code and performance considerations. Intended to serve demonstrative / didactic / research purposes.

to be reported

1. C++ Armadillo library for linear algebra
2. C++ RapidJSON library for parsing JSON files with the basis set functions from the Basis Set Exchange
3. C++ readcif library for parsing CIF files with molecular structures
4. C++ Boost library for unit tests ( only unit_test_framework is needed for unit tests; compiled statically )
5. C++ STL
6. scons for building

1. scons to build all the code in this project

to be reported