The quantum many-body problem kit (qmp-kit) is a powerful tool designed to solve quantum-many-body problems especially for strongly correlated systems. This project includes our work on Hamiltonian-Guided Autoregressive Selected-Configuration Interaction Achieves Chemical Accuracy in Strongly Correlated Systems.

This repository hosts a Python package named qmp-kit, dedicated to solving the quantum-many-body problem. It implements a suite of algorithms and interfaces with various model descriptors, such as the OpenFermion format and FCIDUMP. Additionally, qmp can efficiently utilize accelerators such as GPU(s) to enhance its performance. The package's main entry point is a command line interface (CLI) application, also named qmp.

To run this application locally, you need GPU(s) with CUDA support and a properly installed GPU driver (typically included with the CUDA Toolkit installation).

To install locally, users first needs to install the CUDA toolkit.

The qmp requires Python >= 3.12. After setting up a compatible Python environment such as using Anaconda, Miniconda, venv or pyenv, users can install our prebuilt package using:

pip install qmp-kit

If users face network issues, consider setting up a mirror with the -i option.

Users can then invoke the qmp script.

Please note that if the CUDA toolkit version is too old, users must install a compatible PyTorch version before running pip install qmp-kit. For example, use pip install torch --index-url https://download.pytorch.org/whl/cu118 for CUDA 11.8 (see PyTorch’s guide for details). This older CUDA-compatible PyTorch must be installed first, otherwise, users will need to uninstall all existing PyTorch/CUDA-related python packages before reinstalling the correct version.

Contributions are welcome! Please see CONTRIBUTING.md for detailed guidelines.

This project is distributed under the GPLv3 License. See LICENSE.md for more information.