v1.3.16
Contents:
Installing Chemist
Chemist Background
Developer Documentation
Design Documentation
Architecture of Chemist
Design of the Chemical System Component
Design of the AO Basis Set Component
Design of the Topology Component
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
DSL Component
Developing the Chemical System Component
Creating a New View
Understanding the Traits Component
Notes on Adding an Operator
NWChemEx author documentation
Chemist Tutorials
C++ API
Chemist
Developer Documentation
Design Documentation
Design of the Fragmenting Component
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Design of the Fragmenting Component
The topics in this section describe the design of the Fragmenting component of Chemist.
Designing the Fragmenting Component
What is the Fragmenting Component?
Why Do We Need a Fragmenting Component?
Fragmenting Considerations
Fragmenting API
Fragmenting Design
Summary
Additional Notes
Designing the FragmentedBase Class
Why Do We Need a FragmentedBase Class?
FragmentedBase Considerations
FragmentedBase Design
Summary
Capping Design
Overview
Designing the FragmentedNuclei Class
Why Do We Need the FragmentedNuclei Class?
FragmentedNuclei Considerations
FragmentedNuclei API
FragmentedNuclei Design
FragmentedNuclei Summary
Designing the FragmentedMolecule Class
Why Do We Need a FragmentedMolecule Class?
FragmentedMolecule Considerations
FragmentedMolecule APIs
FragmentView Design
Summary
Designing the FragmentedChemicalSystem Class
Why Do We Need the FragmentedChemicalSystem Class?
FragmentedChemicalSystem Considerations
FragmentedChemcialSystem APIs
FragmentedChemicalSystem Design
Summary