🦆 QuAcK: Quantum Chemistry Prototyping Toolkit

QuAcK is an open-source, lightweight electronic structure program written in Fortran 90, developed at the Laboratoire de Chimie et Physique Quantiques (LCPQ) in Toulouse, France. Designed primarily for rapid prototyping of new ideas in quantum chemistry, QuAcK provides a flexible environment for testing novel methods before integrating them into larger-scale projects like Quantum Package.

⚠️ Note: QuAcK is under active development. Users should be cautious and validate results, as the code may allow unconventional inputs to facilitate flexibility during prototyping.

🚀 Features

Rapid Prototyping: Ideal for testing and developing new quantum chemistry methods.
Modular Design: Easily integrate with other tools and libraries.
Educational Tool: Serves as an excellent entry point for researchers familiar with electronic structure theory.
Integration with PySCF: Utilizes PySCF for computing one- and two-electron integrals.

🛠️ Installation

Clone the Repository:

git clone https://github.com/pfloos/QuAcK.git

Set the QUACK_ROOT Environment Variable:
```
export QUACK_ROOT=$HOME/Work/QuAcK
```
Install PySCF:
```
pip install pyscf
```
PySCF is used for computing one- and two-electron integrals, which are then read by QuAcK. It's also possible to use other software for integral computations.

⚡ Quick Start

Navigate to the QuAcK directory and run the main script:

cd $QUACK_ROOT
python PyDuck.py -h

Usage:

usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian]
                 [--print_2e] [--formatted_2e] [--mmap_2e] [--aosym_2e]
                 [-fc FROZEN_CORE] [-m MULTIPLICITY]
                 [--working_dir WORKING_DIR] -x XYZ

Options:

-b, --basis BASIS: Name of the basis set file in $QUACK_ROOT/basis/.
--bohr: Specify if the XYZ file is in Bohr units (default is Angstrom).
-c, --charge CHARGE: Total charge of the molecule (e.g., m1 for -1).
-x, --xyz XYZ: Path to the XYZ file containing molecular geometry.
Additional options available; use -h for full list.

👥 Contributors

📄 License

QuAcK is licensed under the GNU General Public License v3.0.

📫 Contact

For questions or contributions, please open an issue or submit a pull request on the GitHub repository.

3.3 KiB Raw Blame History