SMD ("Solvation Model based on Density") for GFN-xTB. More...

#include <smd_xtb.h>

Inheritance diagram for occ::xtb::SmdSolvationModel:

Collaboration diagram for occ::xtb::SmdSolvationModel:

Public Member Functions
	SmdSolvationModel (std::string solvent="water")

void	initialize (const Mat3N &positions_bohr, const IVec &atomic_numbers) override

void	update (const Vec &atomic_charges) override

void	update (const Vec &atomic_charges, const Mat3N &dipoles, const Mat &quadrupoles) override
	Update from the atomic charges together with the CAMM atomic dipoles (3 × N) and traceless quadrupoles (6 × N, `CammMoments::qp` layout), so the anisotropic part of the density polarises the continuum too.

void	set_multipole_damping (const Vec &rco_bohr, double kdmp3, double kdmp5) override
	Hand the model the solute's own short-range damping radii for the atom→cavity dipole and quadrupole kernels, so a multipolar reaction field treats the CAMM moments the way the rest of the method does.

const Vec &	atom_potential () const override

const Mat3N &	dipole_potential () const override
	Conjugates of the atomic dipoles and quadrupoles at the last update: ∂E_solv/∂μ (3 × N) and ∂E_solv/∂Θ (6 × N, same layout as the input).

const Mat &	quadrupole_potential () const override

const Vec &	damping_radius_gradient () const override
	∂E_solv/∂R_co per atom, for damping radii that depend on the geometry.

double	energy () const override

std::string	name () const override

std::optional< SolvationSurfaces >	surfaces () const override
	Optional per-element decomposition of the latest solvation contribution.

Mat3N	gradient () const override
	Analytical gradient of the solvation energy with respect to atomic positions (Hartree/Bohr, 3 × N_atoms).

const occ::solvent::SMDSolventParameters &	parameters () const

double	dielectric () const

const occ::solvent::surface::Surface &	es_surface () const

size_t	num_es_surface_points () const

const Vec &	surface_charges () const
	Apparent surface charge σ at the latest `update(q)`. Empty until then.

const occ::solvent::surface::Surface &	cds_surface () const

size_t	num_cds_surface_points () const

const Vec &	cds_energy_elements () const
	Per-element CDS energy contribution (Hartree).

double	e_es () const

double	e_cds () const

const occ::scrf::ReactionFieldEngine &	engine () const
	Access the underlying engine (for inspection / tests).

Public Member Functions inherited from occ::xtb::XtbSolvationModel
virtual	~XtbSolvationModel ()=default

Detailed Description

SMD ("Solvation Model based on Density") for GFN-xTB.

Two cavities: • Electrostatic (ES) surface with SMD intrinsic Coulomb radii — feeds a classical-COSMO ASC solve (same machinery as CpcmXSolvationModel, just with different radii). • CDS surface with SMD CDS radii — used purely geometrically to evaluate the cavitation–dispersion–solvent rearrangement (CDS) energy E_cds = (Σ_a σ_a(geom)·A_a + γ·A_total) / (1000·E_h→kcal). The CDS piece does not depend on the SCC charges; it is fixed once the geometry is known and just rides along inside energy().

Phase 2: this class is a thin adapter over occ::scrf::ReactionFieldEngine configured with Radii::SmdIntrinsicCoulomb + include_cds = true. The xTB SCC consumes solvation via the XtbSolvationModel virtual contract — keeping the class makes that hookup transparent and gives callers an "SMD-shaped" handle for inspection.

Constructor & Destructor Documentation

◆ SmdSolvationModel()

occ::xtb::SmdSolvationModel::SmdSolvationModel ( std::string solvent = "water" )

explicit

Member Function Documentation

◆ atom_potential()

const Vec & occ::xtb::SmdSolvationModel::atom_potential ( ) const

inlineoverridevirtual

Implements occ::xtb::XtbSolvationModel.

◆ cds_energy_elements()

const Vec & occ::xtb::SmdSolvationModel::cds_energy_elements ( ) const

inline

Per-element CDS energy contribution (Hartree).

Length = number of CDS surface points. Stable across update() calls (geometry only).

◆ cds_surface()

const occ::solvent::surface::Surface & occ::xtb::SmdSolvationModel::cds_surface ( ) const

inline

◆ damping_radius_gradient()

const Vec & occ::xtb::SmdSolvationModel::damping_radius_gradient ( ) const

inlineoverridevirtual

∂E_solv/∂R_co per atom, for damping radii that depend on the geometry.

The caller closes the chain through its own ∂R_co/∂CN and ∂CN/∂R. Empty when the model applies no damping.

Reimplemented from occ::xtb::XtbSolvationModel.

◆ dielectric()

double occ::xtb::SmdSolvationModel::dielectric ( ) const

inline

◆ dipole_potential()

const Mat3N & occ::xtb::SmdSolvationModel::dipole_potential ( ) const

inlineoverridevirtual

Conjugates of the atomic dipoles and quadrupoles at the last update: ∂E_solv/∂μ (3 × N) and ∂E_solv/∂Θ (6 × N, same layout as the input).

The SCC folds these into its anisotropic potentials so the reaction field reaches the Fock matrix through the multipole channels as well as the charge one. Both are empty unless the model took the multipole update.

Reimplemented from occ::xtb::XtbSolvationModel.

◆ e_cds()

double occ::xtb::SmdSolvationModel::e_cds ( ) const

inline

◆ e_es()

double occ::xtb::SmdSolvationModel::e_es ( ) const

inline

◆ energy()

double occ::xtb::SmdSolvationModel::energy ( ) const

inlineoverridevirtual

Implements occ::xtb::XtbSolvationModel.

◆ engine()

const occ::scrf::ReactionFieldEngine & occ::xtb::SmdSolvationModel::engine ( ) const

inline

Access the underlying engine (for inspection / tests).

◆ es_surface()

const occ::solvent::surface::Surface & occ::xtb::SmdSolvationModel::es_surface ( ) const

inline

◆ gradient()

Mat3N occ::xtb::SmdSolvationModel::gradient ( ) const

inlineoverridevirtual

Analytical gradient of the solvation energy with respect to atomic positions (Hartree/Bohr, 3 × N_atoms).

Frozen-cavity convention — the cavity points move rigidly with their parent atoms and per-element areas are constant. Concrete models override; the default returns an empty matrix so callers can detect "no gradient available" without surprise.

Reimplemented from occ::xtb::XtbSolvationModel.

◆ initialize()

void occ::xtb::SmdSolvationModel::initialize	(	const Mat3N &	positions_bohr,
		const IVec &	atomic_numbers
	)

overridevirtual

Implements occ::xtb::XtbSolvationModel.

◆ name()

std::string occ::xtb::SmdSolvationModel::name ( ) const

overridevirtual

Implements occ::xtb::XtbSolvationModel.

◆ num_cds_surface_points()

size_t occ::xtb::SmdSolvationModel::num_cds_surface_points ( ) const

inline

◆ num_es_surface_points()

size_t occ::xtb::SmdSolvationModel::num_es_surface_points ( ) const

inline

◆ parameters()

const occ::solvent::SMDSolventParameters & occ::xtb::SmdSolvationModel::parameters ( ) const

inline

◆ quadrupole_potential()

const Mat & occ::xtb::SmdSolvationModel::quadrupole_potential ( ) const

inlineoverridevirtual

Reimplemented from occ::xtb::XtbSolvationModel.

◆ set_multipole_damping()

void occ::xtb::SmdSolvationModel::set_multipole_damping	(	const Vec &	,
		double	,
		double
	)

inlineoverridevirtual

Hand the model the solute's own short-range damping radii for the atom→cavity dipole and quadrupole kernels, so a multipolar reaction field treats the CAMM moments the way the rest of the method does.

Called once per geometry, before the first update. The default ignores them.

Reimplemented from occ::xtb::XtbSolvationModel.

◆ surface_charges()

const Vec & occ::xtb::SmdSolvationModel::surface_charges ( ) const

inline

Apparent surface charge σ at the latest update(q). Empty until then.

◆ surfaces()

std::optional< SolvationSurfaces > occ::xtb::SmdSolvationModel::surfaces ( ) const

overridevirtual

Optional per-element decomposition of the latest solvation contribution.

Concrete models (CPCM-X, SMD) override; the default returns std::nullopt. Reflects the state at the most recent update(q).

Reimplemented from occ::xtb::XtbSolvationModel.

◆ update() [1/2]

void occ::xtb::SmdSolvationModel::update ( const Vec & atomic_charges )

overridevirtual

Implements occ::xtb::XtbSolvationModel.

◆ update() [2/2]

void occ::xtb::SmdSolvationModel::update	(	const Vec &	atomic_charges,
		const Mat3N &	,
		const Mat &
	)

overridevirtual

Update from the atomic charges together with the CAMM atomic dipoles (3 × N) and traceless quadrupoles (6 × N, CammMoments::qp layout), so the anisotropic part of the density polarises the continuum too.

The default drops them, which leaves charge-only models unchanged.

Reimplemented from occ::xtb::XtbSolvationModel.

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

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

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ SmdSolvationModel()

Member Function Documentation

◆ atom_potential()

◆ cds_energy_elements()

◆ cds_surface()

◆ damping_radius_gradient()

◆ dielectric()

◆ dipole_potential()

◆ e_cds()

◆ e_es()

◆ energy()

◆ engine()

◆ es_surface()

◆ gradient()

◆ initialize()

◆ name()

◆ num_cds_surface_points()

◆ num_es_surface_points()

◆ parameters()

◆ quadrupole_potential()

◆ set_multipole_damping()

◆ surface_charges()

◆ surfaces()

◆ update() [1/2]

◆ update() [2/2]