#include <solvation_correction.h>

Public Member Functions
	SolvationCorrectedProcedure (Proc &proc, const std::string &solvent="water", bool radii_scaling=false)
	SolvationCorrectedProcedure (Proc &proc, const occ::scrf::Options &opts)
	Drive the reaction field from an explicit engine configuration rather than the SMD tables — see the matching ContinuumSolvationModel ctor.
SolvationCorrectedProcedure	with_new_basis (const occ::gto::AOBasis &basis) const
	The same solvated method on another basis (another geometry), owning its procedure: what finite-difference Hessians displace.
occ::qm::FockBuildProperties	fock_build_properties () const
bool	advance_scf_grid (double diis_error, bool converged)
bool	scf_fock_approximate () const
void	refresh_scf_fock_correction ()
void	set_scf_fock_incremental (bool incremental)
double	incremental_fock_floor () const
double	final_energy_correction (const MolecularOrbitals &mo)
double	cosx_energy_shift_from (occ::numint::COSXGridLevel other, const MolecularOrbitals &mo)
bool	have_effective_core_potentials () const
const auto &	atoms () const
const auto &	aobasis () const
auto	nbf () const
Vec3	center_of_mass () const
void	set_system_charge (int charge)
void	set_precision (double precision)
int	system_charge () const
int	total_electrons () const
int	active_electrons () const
const auto &	frozen_electrons () const
bool	usual_scf_energy () const
double	nuclear_repulsion_energy () const
double	nuclear_point_charge_interaction_energy (const PointChargeList &pc) const
void	update_scf_energy (occ::core::EnergyComponents &energy) const
auto	compute_kinetic_matrix () const
auto	compute_overlap_matrix () const
auto	compute_overlap_matrix_for_basis (const occ::gto::AOBasis &bs) const
auto	compute_nuclear_attraction_matrix () const
auto	compute_effective_core_potential_matrix () const
auto	compute_schwarz_ints () const
auto	compute_point_charge_interaction_matrix (const PointChargeList &pc)
void	update_core_hamiltonian (const MolecularOrbitals &mo, occ::Mat &H)
Mat	compute_fock (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
Mat	compute_fock_from_density (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
Mat	compute_fock_mixed_basis (const MolecularOrbitals &mo_bs, const qm::AOBasis &bs, bool is_shell_diagonal)
void	set_solvent (const std::string &solvent)
void	write_surface_file (const std::string &filename)
auto	surface_positions_coulomb () const
auto	surface_positions_cds () const
auto	surface_areas_coulomb () const
auto	surface_areas_cds () const
auto	surface_cds_energy_elements () const
auto	surface_polarization_energy_elements () const
occ::scrf::SolvationSurfaces	solvation_surfaces () const
	Per-element decomposition in the unified occ::scrf::SolvationSurfaces shape (same one consumed by cg, same one produced by the xTB pipeline).
const occ::scrf::ReactionFieldEngine &	engine () const
template<unsigned int order = 1>
auto	compute_electronic_multipole_matrices (const Vec3 &o={0.0, 0.0, 0.0}) const
template<unsigned int order = 1>
auto	compute_electronic_multipoles (const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const
template<unsigned int order = 1>
auto	compute_nuclear_multipoles (const Vec3 &o={0.0, 0.0, 0.0}) const
Mat3N	nuclear_repulsion_gradient () const
auto	compute_overlap_gradient () const
auto	compute_kinetic_gradient () const
auto	compute_nuclear_attraction_gradient () const
auto	compute_rinv_gradient_for_atom (size_t atom) const
Mat3N	two_electron_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
Mat3N	compute_ecp_gradient (const MolecularOrbitals &mo) const
Mat3N	additional_atomic_gradients (const MolecularOrbitals &mo) const
Mat3N	solvation_gradient (const MolecularOrbitals &mo) const
	Nuclear gradient of ½ σ·φ + E_cds at the density of mo (3 x natom).
std::vector< Mat >	solvation_response (const std::vector< Mat > &P1) const
	Reaction-field response −Σ_k σ1_k[P1] L^k for first-order total densities P1 (symmetric).
Mat	solvation_hessian (const Mat &P) const
	Fixed-density second derivatives of ½ σ·φ + E_cds (3N x 3N) at total density P.
std::vector< Mat >	solvation_derivative_fock (const Mat &P) const
	Fixed-density derivative of the reaction-field Fock matrix for every nuclear coordinate (3N matrices), −Σ σ_k ∂L^k/∂x − Σ ∂σ_k/∂x L^k.
std::vector< Mat >	compute_response_fock_occ (const MolecularOrbitals &mo, const std::vector< Mat > &Cx, const Mat &Schwarz=Mat()) const
	The CPHF response G[D1] C_o (see occ::qm::cphf::ResponseFunction).
std::vector< Mat >	compute_response_fock_occ_approx (const MolecularOrbitals &mo, const std::vector< Mat > &Cx, const Mat &Schwarz=Mat()) const
bool	has_approximate_response () const
std::vector< Mat >	nonvariational_fock_derivative_occ (const MolecularOrbitals &mo) const
	The reaction field is variational, so only the wrapped method's non-variational exchange correction applies.
std::string	analytic_hessian_unsupported (SpinorbitalKind kind) const
Mat	compute_one_electron_hessian (const Mat &P, const Mat &Q) const
void	compute_one_electron_derivative_matrices (std::vector< Mat > &S1, std::vector< Mat > &H1) const
Mat	two_electron_hessian (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
	Skeleton Hessian of the wrapped method plus the solvation terms, which depend on the density.
std::vector< Mat >	two_electron_derivative_fock_occ (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
std::string	name () const

Constructor & Destructor Documentation

◆ SolvationCorrectedProcedure() [1/2]

template<typename Proc>

occ::solvent::SolvationCorrectedProcedure< Proc >::SolvationCorrectedProcedure	(	Proc &	proc,
		const std::string &	solvent = "water",
		bool	radii_scaling = false )

inline

◆ SolvationCorrectedProcedure() [2/2]

template<typename Proc>

occ::solvent::SolvationCorrectedProcedure< Proc >::SolvationCorrectedProcedure	(	Proc &	proc,
		const occ::scrf::Options &	opts )

inline

Drive the reaction field from an explicit engine configuration rather than the SMD tables — see the matching ContinuumSolvationModel ctor.

Member Function Documentation

◆ active_electrons()

template<typename Proc>

int occ::solvent::SolvationCorrectedProcedure< Proc >::active_electrons ( ) const

inline

◆ additional_atomic_gradients()

template<typename Proc>

Mat3N occ::solvent::SolvationCorrectedProcedure< Proc >::additional_atomic_gradients ( const MolecularOrbitals & mo ) const

inline

◆ advance_scf_grid()

template<typename Proc>

bool occ::solvent::SolvationCorrectedProcedure< Proc >::advance_scf_grid	(	double	diis_error,
		bool	converged )

inline

◆ analytic_hessian_unsupported()

template<typename Proc>

std::string occ::solvent::SolvationCorrectedProcedure< Proc >::analytic_hessian_unsupported ( SpinorbitalKind kind ) const

inline

◆ aobasis()

template<typename Proc>

const auto & occ::solvent::SolvationCorrectedProcedure< Proc >::aobasis ( ) const

inline

◆ atoms()

template<typename Proc>

const auto & occ::solvent::SolvationCorrectedProcedure< Proc >::atoms ( ) const

inline

◆ center_of_mass()

template<typename Proc>

Vec3 occ::solvent::SolvationCorrectedProcedure< Proc >::center_of_mass ( ) const

inline

◆ compute_ecp_gradient()

template<typename Proc>

Mat3N occ::solvent::SolvationCorrectedProcedure< Proc >::compute_ecp_gradient ( const MolecularOrbitals & mo ) const

inline

◆ compute_effective_core_potential_matrix()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_effective_core_potential_matrix ( ) const

inline

◆ compute_electronic_multipole_matrices()

template<typename Proc>

template<unsigned int order = 1>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_electronic_multipole_matrices ( const Vec3 & o = {0.0, 0.0, 0.0} ) const

inline

◆ compute_electronic_multipoles()

template<typename Proc>

template<unsigned int order = 1>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_electronic_multipoles	(	const MolecularOrbitals &	mo,
		const Vec3 &	o = {0.0, 0.0, 0.0} ) const

inline

◆ compute_fock()

template<typename Proc>

Mat occ::solvent::SolvationCorrectedProcedure< Proc >::compute_fock	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat() ) const

inline

◆ compute_fock_from_density()

template<typename Proc>

Mat occ::solvent::SolvationCorrectedProcedure< Proc >::compute_fock_from_density	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat() ) const

inline

◆ compute_fock_mixed_basis()

template<typename Proc>

Mat occ::solvent::SolvationCorrectedProcedure< Proc >::compute_fock_mixed_basis	(	const MolecularOrbitals &	mo_bs,
		const qm::AOBasis &	bs,
		bool	is_shell_diagonal )

inline

◆ compute_kinetic_gradient()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_kinetic_gradient ( ) const

inline

◆ compute_kinetic_matrix()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_kinetic_matrix ( ) const

inline

◆ compute_nuclear_attraction_gradient()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_nuclear_attraction_gradient ( ) const

inline

◆ compute_nuclear_attraction_matrix()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_nuclear_attraction_matrix ( ) const

inline

◆ compute_nuclear_multipoles()

template<typename Proc>

template<unsigned int order = 1>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_nuclear_multipoles ( const Vec3 & o = {0.0, 0.0, 0.0} ) const

inline

◆ compute_one_electron_derivative_matrices()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::compute_one_electron_derivative_matrices	(	std::vector< Mat > &	S1,
		std::vector< Mat > &	H1 ) const

inline

◆ compute_one_electron_hessian()

template<typename Proc>

Mat occ::solvent::SolvationCorrectedProcedure< Proc >::compute_one_electron_hessian	(	const Mat &	P,
		const Mat &	Q ) const

inline

◆ compute_overlap_gradient()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_overlap_gradient ( ) const

inline

◆ compute_overlap_matrix()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_overlap_matrix ( ) const

inline

◆ compute_overlap_matrix_for_basis()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_overlap_matrix_for_basis ( const occ::gto::AOBasis & bs ) const

inline

◆ compute_point_charge_interaction_matrix()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_point_charge_interaction_matrix ( const PointChargeList & pc )

inline

◆ compute_response_fock_occ()

template<typename Proc>

std::vector< Mat > occ::solvent::SolvationCorrectedProcedure< Proc >::compute_response_fock_occ	(	const MolecularOrbitals &	mo,
		const std::vector< Mat > &	Cx,
		const Mat &	Schwarz = Mat() ) const

inline

The CPHF response G[D1] C_o (see occ::qm::cphf::ResponseFunction).

◆ compute_response_fock_occ_approx()

template<typename Proc>

std::vector< Mat > occ::solvent::SolvationCorrectedProcedure< Proc >::compute_response_fock_occ_approx	(	const MolecularOrbitals &	mo,
		const std::vector< Mat > &	Cx,
		const Mat &	Schwarz = Mat() ) const

inline

◆ compute_rinv_gradient_for_atom()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_rinv_gradient_for_atom ( size_t atom ) const

inline

◆ compute_schwarz_ints()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_schwarz_ints ( ) const

inline

◆ cosx_energy_shift_from()

template<typename Proc>

double occ::solvent::SolvationCorrectedProcedure< Proc >::cosx_energy_shift_from	(	occ::numint::COSXGridLevel	other,
		const MolecularOrbitals &	mo )

inline

◆ engine()

template<typename Proc>

const occ::scrf::ReactionFieldEngine & occ::solvent::SolvationCorrectedProcedure< Proc >::engine ( ) const

inline

◆ final_energy_correction()

template<typename Proc>

double occ::solvent::SolvationCorrectedProcedure< Proc >::final_energy_correction ( const MolecularOrbitals & mo )

inline

◆ fock_build_properties()

template<typename Proc>

occ::qm::FockBuildProperties occ::solvent::SolvationCorrectedProcedure< Proc >::fock_build_properties ( ) const

inline

◆ frozen_electrons()

template<typename Proc>

const auto & occ::solvent::SolvationCorrectedProcedure< Proc >::frozen_electrons ( ) const

inline

◆ has_approximate_response()

template<typename Proc>

bool occ::solvent::SolvationCorrectedProcedure< Proc >::has_approximate_response ( ) const

inline

◆ have_effective_core_potentials()

template<typename Proc>

bool occ::solvent::SolvationCorrectedProcedure< Proc >::have_effective_core_potentials ( ) const

inline

◆ incremental_fock_floor()

template<typename Proc>

double occ::solvent::SolvationCorrectedProcedure< Proc >::incremental_fock_floor ( ) const

inline

◆ name()

template<typename Proc>

std::string occ::solvent::SolvationCorrectedProcedure< Proc >::name ( ) const

inline

◆ nbf()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::nbf ( ) const

inline

◆ nonvariational_fock_derivative_occ()

template<typename Proc>

std::vector< Mat > occ::solvent::SolvationCorrectedProcedure< Proc >::nonvariational_fock_derivative_occ ( const MolecularOrbitals & mo ) const

inline

The reaction field is variational, so only the wrapped method's non-variational exchange correction applies.

◆ nuclear_point_charge_interaction_energy()

template<typename Proc>

double occ::solvent::SolvationCorrectedProcedure< Proc >::nuclear_point_charge_interaction_energy ( const PointChargeList & pc ) const

inline

◆ nuclear_repulsion_energy()

template<typename Proc>

double occ::solvent::SolvationCorrectedProcedure< Proc >::nuclear_repulsion_energy ( ) const

inline

◆ nuclear_repulsion_gradient()

template<typename Proc>

Mat3N occ::solvent::SolvationCorrectedProcedure< Proc >::nuclear_repulsion_gradient ( ) const

inline

◆ refresh_scf_fock_correction()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::refresh_scf_fock_correction ( )

inline

◆ scf_fock_approximate()

template<typename Proc>

bool occ::solvent::SolvationCorrectedProcedure< Proc >::scf_fock_approximate ( ) const

inline

◆ set_precision()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::set_precision ( double precision )

inline

◆ set_scf_fock_incremental()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::set_scf_fock_incremental ( bool incremental )

inline

◆ set_solvent()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::set_solvent ( const std::string & solvent )

inline

◆ set_system_charge()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::set_system_charge ( int charge )

inline

◆ solvation_derivative_fock()

template<typename Proc>

std::vector< Mat > occ::solvent::SolvationCorrectedProcedure< Proc >::solvation_derivative_fock ( const Mat & P ) const

inline

Fixed-density derivative of the reaction-field Fock matrix for every nuclear coordinate (3N matrices), −Σ σ_k ∂L^k/∂x − Σ ∂σ_k/∂x L^k.

◆ solvation_gradient()

template<typename Proc>

Mat3N occ::solvent::SolvationCorrectedProcedure< Proc >::solvation_gradient ( const MolecularOrbitals & mo ) const

inline

Nuclear gradient of ½ σ·φ + E_cds at the density of mo (3 x natom).

◆ solvation_hessian()

template<typename Proc>

Mat occ::solvent::SolvationCorrectedProcedure< Proc >::solvation_hessian ( const Mat & P ) const

inline

Fixed-density second derivatives of ½ σ·φ + E_cds (3N x 3N) at total density P.

◆ solvation_response()

template<typename Proc>

std::vector< Mat > occ::solvent::SolvationCorrectedProcedure< Proc >::solvation_response ( const std::vector< Mat > & P1 ) const

inline

Reaction-field response −Σ_k σ1_k[P1] L^k for first-order total densities P1 (symmetric).

◆ solvation_surfaces()

template<typename Proc>

occ::scrf::SolvationSurfaces occ::solvent::SolvationCorrectedProcedure< Proc >::solvation_surfaces ( ) const

inline

Per-element decomposition in the unified occ::scrf::SolvationSurfaces shape (same one consumed by cg, same one produced by the xTB pipeline).

◆ surface_areas_cds()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_areas_cds ( ) const

inline

◆ surface_areas_coulomb()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_areas_coulomb ( ) const

inline

◆ surface_cds_energy_elements()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_cds_energy_elements ( ) const

inline

◆ surface_polarization_energy_elements()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_polarization_energy_elements ( ) const

inline

◆ surface_positions_cds()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_positions_cds ( ) const

inline

◆ surface_positions_coulomb()

template<typename Proc>

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_positions_coulomb ( ) const

inline

◆ system_charge()

template<typename Proc>

int occ::solvent::SolvationCorrectedProcedure< Proc >::system_charge ( ) const

inline

◆ total_electrons()

template<typename Proc>

int occ::solvent::SolvationCorrectedProcedure< Proc >::total_electrons ( ) const

inline

◆ two_electron_derivative_fock_occ()

template<typename Proc>

std::vector< Mat > occ::solvent::SolvationCorrectedProcedure< Proc >::two_electron_derivative_fock_occ	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat() ) const

inline

◆ two_electron_gradient()

template<typename Proc>

Mat3N occ::solvent::SolvationCorrectedProcedure< Proc >::two_electron_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat() ) const

inline

◆ two_electron_hessian()

template<typename Proc>

Mat occ::solvent::SolvationCorrectedProcedure< Proc >::two_electron_hessian	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat() ) const

inline

Skeleton Hessian of the wrapped method plus the solvation terms, which depend on the density.

◆ update_core_hamiltonian()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::update_core_hamiltonian	(	const MolecularOrbitals &	mo,
		occ::Mat &	H )

inline

◆ update_scf_energy()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::update_scf_energy ( occ::core::EnergyComponents & energy ) const

inline

◆ usual_scf_energy()

template<typename Proc>

bool occ::solvent::SolvationCorrectedProcedure< Proc >::usual_scf_energy ( ) const

inline

◆ with_new_basis()

template<typename Proc>

SolvationCorrectedProcedure occ::solvent::SolvationCorrectedProcedure< Proc >::with_new_basis ( const occ::gto::AOBasis & basis ) const

inline

The same solvated method on another basis (another geometry), owning its procedure: what finite-difference Hessians displace.

◆ write_surface_file()

template<typename Proc>

void occ::solvent::SolvationCorrectedProcedure< Proc >::write_surface_file ( const std::string & filename )

inline

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

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

Public Member Functions

Constructor & Destructor Documentation

◆ SolvationCorrectedProcedure() [1/2]

◆ SolvationCorrectedProcedure() [2/2]

Member Function Documentation

◆ active_electrons()

◆ additional_atomic_gradients()

◆ advance_scf_grid()

◆ analytic_hessian_unsupported()

◆ aobasis()

◆ atoms()

◆ center_of_mass()

◆ compute_ecp_gradient()

◆ compute_effective_core_potential_matrix()

◆ compute_electronic_multipole_matrices()

◆ compute_electronic_multipoles()

◆ compute_fock()

◆ compute_fock_from_density()

◆ compute_fock_mixed_basis()

◆ compute_kinetic_gradient()

◆ compute_kinetic_matrix()

◆ compute_nuclear_attraction_gradient()

◆ compute_nuclear_attraction_matrix()

◆ compute_nuclear_multipoles()

◆ compute_one_electron_derivative_matrices()

◆ compute_one_electron_hessian()

◆ compute_overlap_gradient()

◆ compute_overlap_matrix()

◆ compute_overlap_matrix_for_basis()

◆ compute_point_charge_interaction_matrix()

◆ compute_response_fock_occ()

◆ compute_response_fock_occ_approx()

◆ compute_rinv_gradient_for_atom()

◆ compute_schwarz_ints()

◆ cosx_energy_shift_from()

◆ engine()

◆ final_energy_correction()

◆ fock_build_properties()

◆ frozen_electrons()

◆ has_approximate_response()

◆ have_effective_core_potentials()

◆ incremental_fock_floor()

◆ name()

◆ nbf()

◆ nonvariational_fock_derivative_occ()

◆ nuclear_point_charge_interaction_energy()

◆ nuclear_repulsion_energy()

◆ nuclear_repulsion_gradient()

◆ refresh_scf_fock_correction()

◆ scf_fock_approximate()

◆ set_precision()

◆ set_scf_fock_incremental()

◆ set_solvent()

◆ set_system_charge()

◆ solvation_derivative_fock()

◆ solvation_gradient()

◆ solvation_hessian()

◆ solvation_response()

◆ solvation_surfaces()

◆ surface_areas_cds()

◆ surface_areas_coulomb()

◆ surface_cds_energy_elements()

◆ surface_polarization_energy_elements()

◆ surface_positions_cds()

◆ surface_positions_coulomb()

◆ system_charge()

◆ total_electrons()

◆ two_electron_derivative_fock_occ()

◆ two_electron_gradient()

◆ two_electron_hessian()

◆ update_core_hamiltonian()

◆ update_scf_energy()

◆ usual_scf_energy()

◆ with_new_basis()

◆ write_surface_file()