Expand description
Atomic-orbital basis functions.
Structs§
- Basis
Angular Order - Structure containing the angular momentum information of an atomic-orbital basis set that is required for symmetry transformation to be performed.
- Basis
Angular Order Builder - Builder for
BasisAngularOrder. - Basis
Atom - Structure containing the ordered sequence of the shells for an atom.
- Basis
Atom Builder - Builder for
BasisAtom. - Basis
Shell - Structure representing a shell in an atomic-orbital basis set.
- Basis
Shell Builder - Builder for
BasisShell. - Cart
Order - Structure to contain information about the ordering of Cartesian Gaussians of a certain rank.
- Cart
Order Builder - Builder for
CartOrder. - Pure
Order - Structure to contain information about the ordering of pure Gaussians of a certain rank.
- Pure
Order Builder - Builder for
PureOrder. - Spinor
Order - Structure to contain information about the ordering of spinors of a certain rank.
- Spinor
Order Builder - Builder for
SpinorOrder.
Enums§
- Basis
Angular Order Builder Error - Error type for BasisAngularOrderBuilder
- Basis
Atom Builder Error - Error type for BasisAtomBuilder
- Basis
Shell Builder Error - Error type for BasisShellBuilder
- Cart
Order Builder Error - Error type for CartOrderBuilder
- Pure
Order Builder Error - Error type for PureOrderBuilder
- Shell
Order - Enumerated type to indicate the type of the angular functions in a shell and how they are ordered.
- Spinor
Order Builder Error - Error type for SpinorOrderBuilder