occ::xtb::SmdSolvationModel Class Reference

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
const Vec &	atom_potential () const override
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

dielectric()

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

inline

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

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()

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

overridevirtual

Implements occ::xtb::XtbSolvationModel.

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

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