Project

This project is DFT-DMET, a binding for Density Functional Theory and Density Matrix Embedding Theory.

Requirement

• Google Test
• CMake >= 3.10
• g++ or clang++ or icpc support C++11
• Linux / Unix / Mac OS X
• ...

BUILD

Assume that you are in ~/tmp, and has the requirement installed. Then use the following command.

git clone https://github.com/tgzhou98/DFT-DMET.git
cd DFT-DMET
mkdir build
cmake .. -DCMAKE_CXX_COMPILER=g++ -DCMAKE_CXX_FLAGS="-std=c++11 -O3" -DKOKKOS_ENABLE_OPENMP=ON
make

To do unit test, run

./run_DFT_unit_tests

Now parallel version has some problem, don't use -DKOKKOS_ENABLE_OPENMP=ON

Now you can see all the test are successful.