Orbital tools

OrbTools

A collection of tools for working with orbitals

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.

is_unrestricted_MO(cMO)

Return true if cMO is unrestricted MO coefficients of the form [CMOα, CMOβ].

load_orbitals(EC::ECInfo, orbsfile::String="")

Load (last) orbitals.

• from file orbsfile if not empty
• from file WfOptions.orb if not empty
• error if all files are empty

orbital_energies(EC::ECInfo, spincase::Symbol=:α)

Return orbital energies for a given spincase∈{:α,:β}.

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 :α or :β.

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.

guess_hcore(EC::ECInfo)

Guess MO coefficients from core Hamiltonian.

guess_sad(EC::ECInfo)

Guess MO coefficients from atomic densities.