occ::solvent::ContinuumSolvationModel Class Reference

SMD-style continuum solvation model used by the HF/DFT pipeline. More...

#include <solvation_correction.h>

Public Member Functions
	ContinuumSolvationModel (const std::vector< occ::core::Atom > &, const std::string &solvent="water", double charge=0.0, bool draco=false)
void	set_solvent (const std::string &)
const std::string &	solvent () const
const Mat3N &	nuclear_positions () const
const Mat3N &	surface_positions_coulomb () const
const Mat3N &	surface_positions_cds () const
const Vec &	surface_areas_coulomb () const
const Vec &	surface_areas_cds () const
const Vec &	nuclear_charges () const
size_t	num_surface_points () const
void	set_surface_potential (const Vec &)
const Vec &	apparent_surface_charge ()
double	surface_polarization_energy ()
double	surface_charge () const
double	smd_cds_energy () const
double	charge () const
void	set_charge (double charge)
Vec	surface_cds_energy_elements () const
Vec	surface_polarization_energy_elements () const
occ::scrf::SolvationSurfaces	solvation_surfaces () const
	Per-element decomposition of the latest SCF in the unified occ::scrf::SolvationSurfaces shape (the same one consumed by cg).
const occ::scrf::ReactionFieldEngine &	engine () const
	Access the underlying SCRF engine — exposes the pre-factored A matrix, surfaces, and direct ASC/V_atom accessors.
void	write_surface_file (const std::string &filename)
std::string	name () const

Detailed Description

SMD-style continuum solvation model used by the HF/DFT pipeline.

Phase 2: this class is now a thin adapter over occ::scrf::ReactionFieldEngine. The public API is preserved so callers (drivers, SolvationCorrectedProcedure<Proc>, the cg solvation pipeline) do not need to change; the engine pre-factors the COSMO A matrix once and re-uses it across SCF iterations.

Constructor & Destructor Documentation

ContinuumSolvationModel()

occ::solvent::ContinuumSolvationModel::ContinuumSolvationModel	(	const std::vector< occ::core::Atom > &	,
		const std::string &	solvent = "water",
		double	charge = 0.0,
		bool	draco = false
	)

Member Function Documentation

apparent_surface_charge()

const Vec & occ::solvent::ContinuumSolvationModel::apparent_surface_charge

(

)

charge()

double occ::solvent::ContinuumSolvationModel::charge ( ) const

inline

engine()

const occ::scrf::ReactionFieldEngine & occ::solvent::ContinuumSolvationModel::engine ( ) const

inline

Access the underlying SCRF engine — exposes the pre-factored A matrix, surfaces, and direct ASC/V_atom accessors.

Phase 2 onwards.

name()

std::string occ::solvent::ContinuumSolvationModel::name ( ) const

inline

nuclear_charges()

const Vec & occ::solvent::ContinuumSolvationModel::nuclear_charges ( ) const

inline

nuclear_positions()

const Mat3N & occ::solvent::ContinuumSolvationModel::nuclear_positions ( ) const

inline

num_surface_points()

size_t occ::solvent::ContinuumSolvationModel::num_surface_points ( ) const

inline

set_charge()

void occ::solvent::ContinuumSolvationModel::set_charge ( double  charge )

inline

set_solvent()

void occ::solvent::ContinuumSolvationModel::set_solvent

(

const std::string &

)

set_surface_potential()

void occ::solvent::ContinuumSolvationModel::set_surface_potential

(

const Vec &

)

smd_cds_energy()

double occ::solvent::ContinuumSolvationModel::smd_cds_energy ( ) const

inline

solvation_surfaces()

occ::scrf::SolvationSurfaces occ::solvent::ContinuumSolvationModel::solvation_surfaces ( ) const

inline

Per-element decomposition of the latest SCF in the unified occ::scrf::SolvationSurfaces shape (the same one consumed by cg).

The coulomb branch energies are ½ σ_i · φ_total_i per element, which is algebraically identical to nuc_i + elec_i + pol_i from the per- element decomposition above. Verify: nuc_i + elec_i + pol_i = σ_i·φ_nuc_i + σ_i·φ_elec_i − ½ σ_i·φ_total_i = σ_i·φ_total_i − ½ σ_i·φ_total_i = ½ σ_i·φ_total_i.

solvent()

const std::string & occ::solvent::ContinuumSolvationModel::solvent ( ) const

inline

surface_areas_cds()

const Vec & occ::solvent::ContinuumSolvationModel::surface_areas_cds ( ) const

inline

surface_areas_coulomb()

const Vec & occ::solvent::ContinuumSolvationModel::surface_areas_coulomb ( ) const

inline

surface_cds_energy_elements()

Vec occ::solvent::ContinuumSolvationModel::surface_cds_energy_elements ( ) const

inline

surface_charge()

double occ::solvent::ContinuumSolvationModel::surface_charge ( ) const

inline

surface_polarization_energy()

double occ::solvent::ContinuumSolvationModel::surface_polarization_energy

(

)

surface_polarization_energy_elements()

Vec occ::solvent::ContinuumSolvationModel::surface_polarization_energy_elements

(

)

const

surface_positions_cds()

const Mat3N & occ::solvent::ContinuumSolvationModel::surface_positions_cds ( ) const

inline

surface_positions_coulomb()

const Mat3N & occ::solvent::ContinuumSolvationModel::surface_positions_coulomb ( ) const

inline

write_surface_file()

void occ::solvent::ContinuumSolvationModel::write_surface_file

(

const std::string &

filename

)

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

• /home/runner/work/occ/occ/include/occ/solvent/solvation_correction.h