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.