0.0.0
Contents:
Installing Chemist
Chemist Background
Developer Documentation
Design Documentation
Architecture of Chemist
Design of the Point Component
Design of the Chemical System Component
Design of the AO Basis Set 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
Design of the Fragmenting Component
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
Exposing Operators to Python
NWChemEx author documentation
Chemist Tutorials
C++ API
Chemist
Developer Documentation
Design Documentation
Design of the Basis Set Component
View page source
Design of the Basis Set Component
AO Basis Set Background
Pieces of and Types of AOs
How are Basis Sets Stored?
Designing Basis Set Normalization
What is Normalization?
Why does Chemist need to own this?
Normalization Considerations
Summary
Further Reading
Designing the AO Class Hierarchy
What are we representing?
Why make the AOs explicit?
AO Class Hierarchy Considerations
AO Class Hierarchy Design
Summary
Designing Matrix Elements over the Basis Set
What are we trying to enable?
Previous Solution: the Adapter
Matrix Element Considerations
Matrix Element Design
Summary