Orbital tools

ElemCo.OrbToolsModule
OrbTools

A collection of tools for working with orbitals

Exported functions

ElemCo.OrbTools.guess_orbMethod
guess_orb(EC::ECInfo, guess::Symbol)

Calculate starting guess for MO coefficients. Type of initial guess for MO coefficients is given by guess.

See ScfOptions.guess for possible values.

ElemCo.OrbTools.rotate_orbsFunction
rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α)

Rotate orbitals orb1 and orb2 from WfOptions.orb by angle degrees. For unrestricted orbitals, spin can be or .

ElemCo.OrbTools.rotate_orbs!Function
rotate_orbs!(cMO::AbstractArray, orb1, orb2, angle=90)

Rotate orbitals orb1 and orb2 from cMO by angle degrees.

cMO is a matrix of MO coefficients.

Internal functions