Module qsym2::interfaces::input::ao_basis

source ·
Expand description

Human-readable specification of atomic-orbital basis information in QSym² input configuration.

Structs§

  • InputBasisAngularOrder
    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.
  • InputBasisAtom
    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.
  • InputBasisAtomBuilder
    Builder for InputBasisAtom.
  • InputBasisShell
    Serialisable/deserialisable structure representing a shell in an atomic-orbital basis set.
  • InputBasisShellBuilder
    Builder for InputBasisShell.

Enums§