QUEST is our in-house rapid development platform. The code is written predominantly in python, allowing for rapid implementation and prototyping of new quantum chemical methods. The QUEST program is hosted on gitlab.com. At present the code is available to group members and authorised collaborators only. If you would like to initiate a collaboration please do get in touch to discuss.
The features of the program reflect our research interests and new capabilities are added regularly. The present list includes
- Hartree-Fock Theory
- Kohn-Sham Density-Functional Theory
- Kohn-Sham Current-Density-Functional Theory
- Optimized Effective Potential Density-Functional Theory
- Orbital-Free Density-Functional Theory
- Moller-Plesset (MP) Perturbation Theory: MP2, MP3
- Coupled-cluster Theory: ring-CCD, ladder-CCD, CCD, CCSD, CCSD(T)
- WFT to DFT inversion techniques
- ab initio Adiabatic Connection calculations
- Time-dependent linear response theory at Hartree-Fock and Kohn-Sham levels
- Density-Functional Tight Binding
- Embedded Fragment Methods
- Real-time time-dependent theory at Hartree-Fock and Kohn-Sham levels
The code is predominantly written in Python and leverages many excellent packages including: NumPy, SciPy, Numba, MPI4Py, H5Py, Matplotlib, and Plotly. The code is tested automatically on each push and nightly for a range of python 3 environments managed through Conda, using the CI features at gitlab.com.