FrayedEnds is a framework that discretizes continuous quantum systems and transforms their continuous Hamiltonians into an optimal second quantized form through adaptive orbital optimization. Fast and accurate calculations are performed using a Multi-Resolution-Analysis representation (implemented with MADNESS).
FrayedEnds supports macOS and linux. The setup process depends on the operating system.
On linux systems, the recommended way to install and run the project is by using the provided devcontainer.
- The included devcontainer automatically installs all necessary system packages, madness, conda and all necessary python packages to compile the code and run it in combination with Tequila(VQE) or Block2(DMRG).
- Information about development containers and their installation in combination with VSCode can be found at: https://code.visualstudio.com/docs/devcontainers/containers.
On macOS systems, the dependencies must be installed manually.
Before installing MADNESS, make sure that CMake is installed on your system.
# create installation directory
mkdir madness
MADNESS_DIR=$(pwd)/madness
cd madness
# clone MADNESS repository into madness_source
git clone https://github.com/m-a-d-n-e-s-s/madness.git madness_source
# create build directory
mkdir madness_build
# configure build with CMake
cmake -D CMAKE_INSTALL_PREFIX=$MADNESS_DIR -DENABLE_MPI=OFF -DCMAKE_CXX_FLAGS="-O3 -DNDEBUG" -S madness_source -B madness_build
# compile and install
make -C madness_build -j8
cmake --build madness_build/ --target install -j8MADNESS_DIR=$MADNESS_DIR pip install -e .