Design Documentation

Topics in this section record the design process for the Chemist library.

• Architecture of Chemist
  • Architecture Considerations
  • Architecture Overview
• Design of the Point Component
  • Designing the Point Component
• Design of the Chemical System Component
  • Architecture of Chemical System Component
  • Designing the Nucleus Component
  • Molecule Design
  • Chemical System Design
• Design of the AO Basis Set Component
  • Designing the AOBasisSet Component
• Design of the Basis Set Component
  • AO Basis Set Background
  • Designing Basis Set Normalization
  • Designing the AO Class Hierarchy
  • Designing Matrix Elements over the Basis Set
• Design of the Topology Component
  • Designing the Topology Component
  • Designing the Connectivity Table
• Design of the Fragmenting Component
  • Designing the Fragmenting Component
  • Designing the FragmentedBase Class
  • Capping Design
  • Designing the FragmentedNuclei Class
  • Designing the FragmentedMolecule Class
  • Designing the FragmentedChemicalSystem Class
• Design of the Quantum Mechanics (QM) Component
  • Architecture of the Quantum Mechanics (QM) Component
  • Design of the Wavefunction Component
  • Design of the Operator Component
  • Design of the BraKet Component
• DSL Component