#include <solvation_correction.h>

Public Member Functions
	SolvationCorrectedProcedure (Proc &proc, const std::string &solvent="water", bool radii_scaling=false)

bool	supports_incremental_fock_build () const

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, bool incremental) const

auto	compute_kinetic_matrix () const

auto	compute_overlap_matrix () const

auto	compute_overlap_matrix_for_basis (const occ::qm::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_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

auto	surface_nuclear_energy_elements () const

auto	surface_electronic_energy_elements (const MolecularOrbitals &mo) 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

std::string	name () const

Constructor & Destructor Documentation

◆ SolvationCorrectedProcedure()

template<typename Proc >

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

inline

Member Function Documentation

◆ active_electrons()

template<typename Proc >

int occ::solvent::SolvationCorrectedProcedure< Proc >::active_electrons ( ) 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_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_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_matrix()

template<typename Proc >

auto occ::solvent::SolvationCorrectedProcedure< Proc >::compute_kinetic_matrix ( ) 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_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::qm::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_schwarz_ints()

template<typename Proc >

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

inline

◆ frozen_electrons()

template<typename Proc >

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

inline

◆ have_effective_core_potentials()

template<typename Proc >

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

◆ 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

◆ set_precision()

template<typename Proc >

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

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

◆ supports_incremental_fock_build()

template<typename Proc >

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

inline

◆ 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_electronic_energy_elements()

template<typename Proc >

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_electronic_energy_elements ( const MolecularOrbitals & mo ) const

inline

◆ surface_nuclear_energy_elements()

template<typename Proc >

auto occ::solvent::SolvationCorrectedProcedure< Proc >::surface_nuclear_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

◆ 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,
		bool	incremental
	)		const

inline

◆ usual_scf_energy()

template<typename Proc >

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

inline

◆ 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()

Member Function Documentation

◆ active_electrons()

◆ aobasis()

◆ atoms()

◆ center_of_mass()

◆ compute_effective_core_potential_matrix()

◆ compute_electronic_multipole_matrices()

◆ compute_electronic_multipoles()

◆ compute_fock()

◆ compute_fock_mixed_basis()

◆ compute_kinetic_matrix()

◆ compute_nuclear_attraction_matrix()

◆ compute_nuclear_multipoles()

◆ compute_overlap_matrix()

◆ compute_overlap_matrix_for_basis()

◆ compute_point_charge_interaction_matrix()

◆ compute_schwarz_ints()

◆ frozen_electrons()

◆ have_effective_core_potentials()

◆ name()

◆ nbf()

◆ nuclear_point_charge_interaction_energy()

◆ nuclear_repulsion_energy()

◆ set_precision()

◆ set_solvent()

◆ set_system_charge()

◆ supports_incremental_fock_build()

◆ surface_areas_cds()

◆ surface_areas_coulomb()

◆ surface_cds_energy_elements()

◆ surface_electronic_energy_elements()

◆ surface_nuclear_energy_elements()

◆ surface_polarization_energy_elements()

◆ surface_positions_cds()

◆ surface_positions_coulomb()

◆ system_charge()

◆ total_electrons()

◆ update_core_hamiltonian()

◆ update_scf_energy()

◆ usual_scf_energy()

◆ write_surface_file()