Expand description
Human-readable specification of atomic-orbital basis information in QSym² input configuration.
Structs§
- Input
Basis Angular Order - Serialisable/deserialisable structure containing the angular momentum information of an
atomic-orbital basis set that is required for symmetry transformation to be performed.However,
unlike
BasisAngularOrder, this structure does not contain references to the atoms it is describing. This is only for serialisation/deserialisation purposes. - Input
Basis Atom - Serialisable/deserialisable structure containing the ordered sequence of the shells for an
atom. However, unlike
BasisAtom, this structure does not contain a reference to the atom it is describing, but instead it only contains an index and an owned string giving the element name of the atom. This is only for serialisation/deserialisation purposes. - Input
Basis Atom Builder - Builder for
InputBasisAtom. - Input
Basis Shell - Serialisable/deserialisable structure representing a shell in an atomic-orbital basis set.
- Input
Basis Shell Builder - Builder for
InputBasisShell.
Enums§
- Input
Basis Atom Builder Error - Error type for InputBasisAtomBuilder
- Input
Basis Shell Builder Error - Error type for InputBasisShellBuilder
- Input
Shell Order - Serialisable/deserialisable enumerated type to indicate the type of the angular functions in a shell and how they are ordered.