2024-02-21
OpenOrbitalOptimizer: a reusable orbital optimization library
This is a general library aimed for orbital optimization problems that arise with various methods in quantum chemistry, ranging from self-consistent field (SCF) methods like Hartree-Fock (HF) and density functional theory (DFT) to more elaborate methods like multiconfigurational self-consistent field theory, orbital-optimized coupled-cluster theory, generalized valence bond theories, etc.
At the moment, the library only does Roothaan-type SCF for HF and DFT calculations, but general algorithms for direct minimization on the Grassmann and Stiefel manifolds are forthcoming.
The library is open source, licensed under the permissive Mozilla Public License 2.0.