An open-source implementation of quantum-chemistry methods in the Julia programming language. These codes are based on Rick Muller's pyquante2 (https://github.com/rpmuller/pyquante2/).
Julia is a high-level dynamic programming language that is capable of fast execution. In particular it can generate performant code targetting SIMD, parallelisation and GPU execution, from high level constructions.
- Debug H2O / LiF RHF energy error
- Add CCSD 'explicit forloops' - see Psi4Numpy https://github.com/psi4/psi4numpy/blob/master/Coupled-Cluster/CCSD.py
- Add CCSD 'Tensor contractions' - via https://github.com/Jutho/TensorOperations.jl
- Play with C_∞ / D_∞ symmetry for diatomic CCSD interaction energies
- Attila Szabo and Neil S. Ostlund - Modern Quantum Chemistry (https://www.amazon.co.uk/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861)
- David B. Cook - Handbook of Computational Quantum Chemistry (https://www.amazon.co.uk/Handbook-Computational-Quantum-Chemistry-Dover/dp/0486443078)
- PyQuante2 (https://github.com/rpmuller/pyquante2)