Unified GFN2-xTB SCC result. More...

#include <xtb_result.h>

Public Attributes
double	scc_energy {0.0}
	SCC contribution (electronic + isotropic Coulomb + 3rd-order + AES + on-site polariz, where applicable).

double	repulsion_energy {0.0}
	Closed-form repulsion energy (Hartree).

double	dispersion_energy {0.0}
	D4 dispersion energy (Hartree). Zero if dispersion is disabled.

double	total_energy {0.0}
	scc_energy + repulsion_energy + dispersion_energy (Hartree).

Vec	shell_charges
	Per-shell partial charges q_shell = ref_occ − Mulliken_pop.

Vec	atomic_charges
	Per-atom partial charges q_atom = Σ q_shell over the atom's shells.

Vec	orbital_energies
	Orbital energies ε at Γ (Hartree), α channel when unrestricted.

Vec	orbital_occupations
	Orbital occupations: 0..2 restricted, 0..1 for the α channel otherwise.

Mat	density_matrix
	Density matrix P at Γ, always summed over both spins — so Mulliken, CAMM and bond-order consumers work unchanged either way.

Mat	overlap_matrix
	Overlap matrix S at Γ (cached for downstream property analysis).

Mat	orbital_coefficients
	Orbital coefficients C at Γ, α channel when unrestricted.

bool	unrestricted {false}

int	num_unpaired_electrons {0}
	Nα − Nβ (multiplicity − 1).

double	spin_energy {0.0}
	On-site spin-polarization energy ½ mᵀWm (≤ 0), included in `scc_energy`.

double	electronic_entropy_energy {0.0}
	Fermi-smearing free-energy term −T·S (≤ 0), included in `scc_energy`.

Vec	shell_magnetization
	Per-shell magnetization, Mulliken pop(α) − pop(β).

Vec	atomic_magnetization
	Per-atom spin populations; sums to Nα − Nβ.

Mat	density_matrix_alpha
	Spin-resolved densities; `density_matrix` is their sum.

Mat	density_matrix_beta

Mat	orbital_coefficients_beta

Vec	orbital_energies_beta

Vec	orbital_occupations_beta

int	n_iterations {0}
	Number of SCC iterations actually run.

bool	converged {false}
	True if the SCC converged within the iteration / threshold limits.

std::optional< SolvationSurfaces >	solvation_surfaces
	Per-element solvation surfaces (Phase 7D).

Detailed Description

Unified GFN2-xTB SCC result.

Used by both the molecular and periodic (Γ-only / k-point) drivers. For the periodic case, MO-related fields (orbital_energies, density_matrix, overlap_matrix, orbital_coefficients) are reported at the Γ point.

Member Data Documentation

◆ atomic_charges

Vec occ::xtb::XtbResult::atomic_charges

Per-atom partial charges q_atom = Σ q_shell over the atom's shells.

Length = N_atoms.

◆ atomic_magnetization

Vec occ::xtb::XtbResult::atomic_magnetization

Per-atom spin populations; sums to Nα − Nβ.

◆ converged

bool occ::xtb::XtbResult::converged {false}

True if the SCC converged within the iteration / threshold limits.

◆ density_matrix

Mat occ::xtb::XtbResult::density_matrix

Density matrix P at Γ, always summed over both spins — so Mulliken, CAMM and bond-order consumers work unchanged either way.

◆ density_matrix_alpha

Mat occ::xtb::XtbResult::density_matrix_alpha

Spin-resolved densities; density_matrix is their sum.

◆ density_matrix_beta

Mat occ::xtb::XtbResult::density_matrix_beta

◆ dispersion_energy

double occ::xtb::XtbResult::dispersion_energy {0.0}

D4 dispersion energy (Hartree). Zero if dispersion is disabled.

◆ electronic_entropy_energy

double occ::xtb::XtbResult::electronic_entropy_energy {0.0}

Fermi-smearing free-energy term −T·S (≤ 0), included in scc_energy.

Vanishes for any system with a gap ≫ kT.

◆ n_iterations

int occ::xtb::XtbResult::n_iterations {0}

Number of SCC iterations actually run.

◆ num_unpaired_electrons

int occ::xtb::XtbResult::num_unpaired_electrons {0}

Nα − Nβ (multiplicity − 1).

◆ orbital_coefficients

Mat occ::xtb::XtbResult::orbital_coefficients

Orbital coefficients C at Γ, α channel when unrestricted.

◆ orbital_coefficients_beta

Mat occ::xtb::XtbResult::orbital_coefficients_beta

◆ orbital_energies

Vec occ::xtb::XtbResult::orbital_energies

Orbital energies ε at Γ (Hartree), α channel when unrestricted.

◆ orbital_energies_beta

Vec occ::xtb::XtbResult::orbital_energies_beta

◆ orbital_occupations

Vec occ::xtb::XtbResult::orbital_occupations

Orbital occupations: 0..2 restricted, 0..1 for the α channel otherwise.

◆ orbital_occupations_beta

Vec occ::xtb::XtbResult::orbital_occupations_beta

◆ overlap_matrix

Mat occ::xtb::XtbResult::overlap_matrix

Overlap matrix S at Γ (cached for downstream property analysis).

◆ repulsion_energy

double occ::xtb::XtbResult::repulsion_energy {0.0}

Closed-form repulsion energy (Hartree).

◆ scc_energy

double occ::xtb::XtbResult::scc_energy {0.0}

SCC contribution (electronic + isotropic Coulomb + 3rd-order + AES + on-site polariz, where applicable).

Hartree.

◆ shell_charges

Vec occ::xtb::XtbResult::shell_charges

Per-shell partial charges q_shell = ref_occ − Mulliken_pop.

Length = N_shells.

◆ shell_magnetization

Vec occ::xtb::XtbResult::shell_magnetization

Per-shell magnetization, Mulliken pop(α) − pop(β).

◆ solvation_surfaces

std::optional<SolvationSurfaces> occ::xtb::XtbResult::solvation_surfaces

Per-element solvation surfaces (Phase 7D).

Populated only when an XtbSolvationModel is attached that exposes surface data — CPCM-X fills coulomb; SMD fills both coulomb and cds; NullSolvationModel leaves this empty.

◆ spin_energy

double occ::xtb::XtbResult::spin_energy {0.0}

On-site spin-polarization energy ½ mᵀWm (≤ 0), included in scc_energy.

◆ total_energy

double occ::xtb::XtbResult::total_energy {0.0}

scc_energy + repulsion_energy + dispersion_energy (Hartree).

◆ unrestricted

bool occ::xtb::XtbResult::unrestricted {false}

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/xtb/xtb_result.h

Public Attributes