Module qsym2::basis::ao

Atomic-orbital basis functions.

Structs

• BasisAngularOrder
  Structure containing the angular momentum information of an atomic-orbital basis set that is required for symmetry transformation to be performed.
• BasisAngularOrderBuilder
  Builder for BasisAngularOrder.
• BasisAtom
  Structure containing the ordered sequence of the shells for an atom.
• BasisAtomBuilder
  Builder for BasisAtom.
• BasisShell
  Structure representing a shell in an atomic-orbital basis set.
• BasisShellBuilder
  Builder for BasisShell.
• CartOrder
  Structure to contain information about the ordering of Cartesian Gaussians of a certain rank.
• CartOrderBuilder
  Builder for CartOrder.
• PureOrder
  Structure to contain information about the ordering of pure Gaussians of a certain rank.
• PureOrderBuilder
  Builder for PureOrder.

Enums

• BasisAngularOrderBuilderError
  Error type for BasisAngularOrderBuilder
• BasisAtomBuilderError
  Error type for BasisAtomBuilder
• BasisShellBuilderError
  Error type for BasisShellBuilder
• CartOrderBuilderError
  Error type for CartOrderBuilder
• PureOrderBuilderError
  Error type for PureOrderBuilder
• ShellOrder
  Enumerated type to indicate the type of the angular functions in a shell and how they are ordered.