Expand description
Implementation of symmetry analysis for orbitals.
Structs§
- Molecular
Orbital Symmetry Orbit - Structure to manage symmetry orbits (i.e. orbits generated by symmetry groups) of molecular orbitals.
- Molecular
Orbital Symmetry Orbit Builder - Builder for
MolecularOrbitalSymmetryOrbit.
Enums§
- Molecular
Orbital Symmetry Orbit Builder Error - 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.