FrayedEnds

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).

Installation

FrayedEnds supports macOS and linux. The setup process depends on the operating system.

Prerequisites

Before installing FrayedEnds, make sure you have the following dependencies installed on your system:

• CMake (version 3.12 or higher)
• Python (version 3.10 or higher)
• A C++ compiler (e.g., g++ or clang++)

Linux

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.

Alternatively, you can also install the dependencies manually. The procedure is identical to the macOS installation described below.

MacOS

On macOS systems, the dependencies must be installed manually.

Step 1: Install madness

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 -j8

Step 2: Install FrayedEnds

MADNESS_DIR=$MADNESS_DIR pip install -e .

Examples & Tutorials

For hands-on examples and tutorials on how to use FrayedEnds, please visit the website:

--> FrayedEnds Documentation <--