D1.4 – Report on final release of open-source human-readable implementation of the libraries

The QMCkl library represents a significant advancement in the field of quantum chemistry, particularly in Quantum Monte Carlo (QMC) simulations. Distributed under the 3-clause BSD license, the library aims for broad adoption across both academic and commercial platforms by offering a permissive opensource licensing model. The development methodology of QMCkl is rooted in literate programming principles, ensuring a seamless integration of documentation and code. The library’s API is designed in C, ensuring cross-language compatibility and universal adaptability.

QMCkl offers specialized computational kernels optimized for diverse scenarios, including adaptive algorithm selection and specialized routines for matrix operations. The library is efficient in handling both small and large electron regimes and includes functions for evaluating atomic and molecular orbitals, and the Jastrow factor in the form used in CHAMP. An upcoming release aims to introduce higher-level kernels for direct local energy computation, further enhancing its computational efficiency.

The build system of QMCkl is flexible and user-friendly, supporting multiple configurations and language bindings, including options optimized for high-performance computing. It has undergone rigorous testing across various hardware architectures, operating systems, and compilers, ensuring its portability and applicability in diverse computational environments.

Furthermore, the library has been strategically integrated into the flagship codes QMC=Chem, CHAMP, TurboRVB, and Quantum Package. This integration enhances the computational capabilities of each software. 

In summary, the QMCkl library serves as a comprehensive ecosystem for quantum chemistry computations, offering a blend of efficiency, versatility, and adaptability that is poised to drive future advancements in the field.