Properties

Properties

Shared property post-processing helpers for SCF, correlated, and CI methods.

add_dipole_entries(energies::OutDict, method::String, dipole; include_method_aliases=false)

Merge dipole components and magnitude into an output dictionary using the standard DM* and mu* keys. When include_method_aliases=true, also add method-qualified aliases such as METHOD-DMX and METHOD-mu.

calc_dipole_moment(EC::ECInfo, cMO::SpinMatrix, rdm::SpinMatrix; basis=nothing)

Calculate total molecular dipole components in Debye from a MO-space 1-RDM. Returns (μx, μy, μz, |μ|) or nothing when the AO basis / geometry is unavailable.

For a restricted rdm, rdm.α is taken to be the total (spin-summed) density; for an unrestricted rdm, rdm.α and rdm.β are the per-spin densities.

natural_orbital_rotation(EC::ECInfo, rdm)

Diagonalize a MO-space 1-RDM and return the descending occupations together with the rotation matrix that transforms the current orbitals into natural orbitals. For unrestricted densities, alpha and beta blocks are treated independently.

_dipole_output_pairs(method::String, dipole; include_method_aliases=false)

Build the standard dipole output key/value/description tuples for insertion into an OutDict, optionally including method-qualified aliases.

_insert_before_last(energies::OutDict, pairs...)

Insert additional output entries immediately before the final element of an OutDict, preserving the convention that the last entry remains the primary energy.

dipole_mo_components(cMO::AbstractMatrix, Dx::AbstractMatrix,
                     Dy::AbstractMatrix, Dz::AbstractMatrix)

Transform AO dipole integrals to the MO basis defined by cMO.

nuclear_dipole_components(system::MSystem)

Compute the Cartesian nuclear dipole contribution in atomic units from the molecular geometry stored in system.

real_part_if_small(EC::ECInfo, value, label::AbstractString)

Return the real part of value when its imaginary contribution is below the configured SCF tolerance, otherwise emit a warning before dropping it.