Module orbital_analysis

Source
Expand description

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.