Forte2 roadmap

[fevangelista]

Roadmap for the development of forte2

• Basic feature (🎯)
• Infrastructure (🛠️)
• Desired feature (⭐️)
• New science (📄)
• Future-looking features (🚀)

Accomplished goals

• Relativistic Hamiltonians

Version 0.1

• Integrals (🎯)
• SCF (🎯)
• GASCI (🎯)
• GASSCF (🎯)
• Testing of RDMs and cumulants (🎯)
• Semicanonicalization and testing (🎯)
• IAO (🛠️)
• IBO (🛠️)
• Frozen-core orbitals (🛠️)
• Agnostic Fock build to 1 or 2 component computations (🛠️)

Version 0.2

• Embedding (⭐️)
• Relativistic GASCI (🛠️)
• Relativistic GASSCF (🛠️)

Next version (0.3)

• Transition RDMs between states with different GAS occupations
• DSRG-MRPT2 (⭐️)
• Relativistic infrastructure
• libcint interface

Mid-term goals

• IVO
• MC-IVO
• DSRG-MRPT3 (⭐️)
• MR-LDSRG(2) (⭐️)
• ric-MRCCSD/ric-MRCCSD(T) (⭐️,📄)
• EOM-DSRG (⭐️,📄)
• Regularized MCSCF (⭐️,📄)
• QDSRG (⭐️)
• MCSCF Gradients (⭐️)
• Gradient infrastructure (as a group)

Long-term goals

• DSRG Gradients (⭐️)
• Better relativistic Hamiltonians

Side-quests

• DF-CCSD
• A/EDIIS

Forte3

• PBC (🚀)