Module qsym2::basis::ao_integrals

Items to assist with integral evaluations on atomic-orbital basis functions.

Structs

• BasisSet
  Structure to manage basis information for a molecule.
• BasisShellContraction
  Structure to handle all shell information for integrals.
• BasisShellContractionBuilder
  Builder for BasisShellContraction.
• GaussianContraction
  Structure to handle primitives in a Gaussian contraction.
• GaussianContractionBuilder
  Builder for GaussianContraction.

Enums

• BasisShellContractionBuilderError
  Error type for BasisShellContractionBuilder
• GaussianContractionBuilderError
  Error type for GaussianContractionBuilder