Adaptive hybrid density functional (aPBE0)
January 15, 2026 ยท View on GitHub
See ase_wrapper.py and example.ipynb for usage examples
Python libraries required :
- Numpy
- Numba
- Joblib
- Ase (if supplying xyz files)
- cMBDF (https://github.com/dkhan42/cMBDF)
- qml2 (https://github.com/dkhan42/qml2/tree/develop)
- Pyscf (only for the
get_atomizationfunction)