occ::xtb::NullSolvationModel Class Reference

No-op solvation model — preserves gas-phase numbers. More...

#include <solvation_interface.h>

Inheritance diagram for occ::xtb::NullSolvationModel:

Collaboration diagram for occ::xtb::NullSolvationModel:

Public Member Functions
void	initialize (const Mat3N &, const IVec &atomic_numbers) override
void	update (const Vec &) override
const Vec &	atom_potential () const override
double	energy () const override
std::string	name () const override
virtual void	update (const Vec &atomic_charges)=0
virtual void	update (const Vec &atomic_charges, const Mat3N &, const Mat &)
	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.
Public Member Functions inherited from occ::xtb::XtbSolvationModel
virtual	~XtbSolvationModel ()=default
virtual void	set_multipole_damping (const Vec &, double, double)
	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.
virtual const Mat3N &	dipole_potential () const
	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).
virtual const Mat &	quadrupole_potential () const
virtual const Vec &	damping_radius_gradient () const
	∂E_solv/∂R_co per atom, for damping radii that depend on the geometry.
virtual std::optional< SolvationSurfaces >	surfaces () const
	Optional per-element decomposition of the latest solvation contribution.
virtual Mat3N	gradient () const
	Analytical gradient of the solvation energy with respect to atomic positions (Hartree/Bohr, 3 × N_atoms).

Detailed Description

No-op solvation model — preserves gas-phase numbers.

Used as the Phase 7A correctness gate and as a sentinel for "solvation off" in code paths that already hold a model pointer.

Member Function Documentation

atom_potential()

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

inlineoverridevirtual

Implements occ::xtb::XtbSolvationModel.

energy()

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

inlineoverridevirtual

Implements occ::xtb::XtbSolvationModel.

initialize()

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

inlineoverridevirtual

Implements occ::xtb::XtbSolvationModel.

name()

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

inlineoverridevirtual

Implements occ::xtb::XtbSolvationModel.

update() [1/3]

void occ::xtb::NullSolvationModel::update ( const Vec &  )

inlineoverridevirtual

Implements occ::xtb::XtbSolvationModel.

update() [2/3]

virtual void occ::xtb::XtbSolvationModel::update ( const Vec &  atomic_charges )

virtual

Implements occ::xtb::XtbSolvationModel.

update() [3/3]

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

inlinevirtual

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.

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

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