Module qsym2::target::orbital::orbital_analysis

Implementation of symmetry analysis for orbitals.

Structs

• MolecularOrbitalSymmetryOrbit
  Structure to manage symmetry orbits (i.e. orbits generated by symmetry groups) of molecular orbitals.
• MolecularOrbitalSymmetryOrbitBuilder
  Builder for MolecularOrbitalSymmetryOrbit.

Enums

• MolecularOrbitalSymmetryOrbitBuilderError
  Error type for MolecularOrbitalSymmetryOrbitBuilder

Functions

• generate_det_mo_orbits
  Given an origin determinant, generates the determinant orbit and all molecular-orbital orbits in tandem while populating their $\mathbf{S}$ matrices at the same time.