#include <external_potential.h>

Public Member Functions
	PointChargeCorrectedProcedure (Proc &proc, const PointChargeList &point_charges)

bool	supports_incremental_fock_build () const

bool	have_effective_core_potentials () const

bool	usual_scf_energy () const

const auto &	atoms () const

const auto &	aobasis () const

auto	nbf () const

int	total_electrons () const

int	active_electrons () const

double	nuclear_repulsion_energy () const

void	set_precision (double precision)

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) const

double	nuclear_point_charge_interaction_energy (const PointChargeList &pc) const

Mat	compute_fock (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const

Mat	compute_fock_mixed_basis (const MolecularOrbitals &mo_bs, const occ::qm::AOBasis &bs, bool is_shell_diagonal)

void	update_core_hamiltonian (const MolecularOrbitals &mo, Mat &H)

void	update_scf_energy (occ::core::EnergyComponents &energy, bool incremental) const

std::string	name () const

Constructor & Destructor Documentation

◆ PointChargeCorrectedProcedure()

template<typename Proc >

occ::qm::PointChargeCorrectedProcedure< Proc >::PointChargeCorrectedProcedure	(	Proc &	proc,
		const PointChargeList &	point_charges
	)

inline

Member Function Documentation

◆ active_electrons()

template<typename Proc >

int occ::qm::PointChargeCorrectedProcedure< Proc >::active_electrons ( ) const

inline

◆ aobasis()

template<typename Proc >

const auto & occ::qm::PointChargeCorrectedProcedure< Proc >::aobasis ( ) const

inline

◆ atoms()

template<typename Proc >

const auto & occ::qm::PointChargeCorrectedProcedure< Proc >::atoms ( ) const

inline

◆ compute_effective_core_potential_matrix()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::compute_effective_core_potential_matrix ( ) const

inline

◆ compute_fock()

template<typename Proc >

Mat occ::qm::PointChargeCorrectedProcedure< Proc >::compute_fock	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

inline

◆ compute_fock_mixed_basis()

template<typename Proc >

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

inline

◆ compute_kinetic_matrix()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::compute_kinetic_matrix ( ) const

inline

◆ compute_nuclear_attraction_matrix()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::compute_nuclear_attraction_matrix ( ) const

inline

◆ compute_overlap_matrix()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::compute_overlap_matrix ( ) const

inline

◆ compute_overlap_matrix_for_basis()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::compute_overlap_matrix_for_basis ( const occ::qm::AOBasis & bs ) const

inline

◆ compute_point_charge_interaction_matrix()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::compute_point_charge_interaction_matrix ( const PointChargeList & pc ) const

inline

◆ compute_schwarz_ints()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::compute_schwarz_ints ( ) const

inline

◆ have_effective_core_potentials()

template<typename Proc >

bool occ::qm::PointChargeCorrectedProcedure< Proc >::have_effective_core_potentials ( ) const

inline

◆ name()

template<typename Proc >

std::string occ::qm::PointChargeCorrectedProcedure< Proc >::name ( ) const

inline

◆ nbf()

template<typename Proc >

auto occ::qm::PointChargeCorrectedProcedure< Proc >::nbf ( ) const

inline

◆ nuclear_point_charge_interaction_energy()

template<typename Proc >

double occ::qm::PointChargeCorrectedProcedure< Proc >::nuclear_point_charge_interaction_energy ( const PointChargeList & pc ) const

inline

◆ nuclear_repulsion_energy()

template<typename Proc >

double occ::qm::PointChargeCorrectedProcedure< Proc >::nuclear_repulsion_energy ( ) const

inline

◆ set_precision()

template<typename Proc >

void occ::qm::PointChargeCorrectedProcedure< Proc >::set_precision ( double precision )

inline

◆ supports_incremental_fock_build()

template<typename Proc >

bool occ::qm::PointChargeCorrectedProcedure< Proc >::supports_incremental_fock_build ( ) const

inline

◆ total_electrons()

template<typename Proc >

int occ::qm::PointChargeCorrectedProcedure< Proc >::total_electrons ( ) const

inline

◆ update_core_hamiltonian()

template<typename Proc >

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

inline

◆ update_scf_energy()

template<typename Proc >

void occ::qm::PointChargeCorrectedProcedure< Proc >::update_scf_energy	(	occ::core::EnergyComponents &	energy,
		bool	incremental
	)		const

inline

◆ usual_scf_energy()

template<typename Proc >

bool occ::qm::PointChargeCorrectedProcedure< Proc >::usual_scf_energy ( ) const

inline

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

/home/runner/work/occ/occ/include/occ/qm/external_potential.h

Public Member Functions

Constructor & Destructor Documentation

◆ PointChargeCorrectedProcedure()

Member Function Documentation

◆ active_electrons()

◆ aobasis()

◆ atoms()

◆ compute_effective_core_potential_matrix()

◆ compute_fock()

◆ compute_fock_mixed_basis()

◆ compute_kinetic_matrix()

◆ compute_nuclear_attraction_matrix()

◆ compute_overlap_matrix()

◆ compute_overlap_matrix_for_basis()

◆ compute_point_charge_interaction_matrix()

◆ compute_schwarz_ints()

◆ have_effective_core_potentials()

◆ name()

◆ nbf()

◆ nuclear_point_charge_interaction_energy()

◆ nuclear_repulsion_energy()

◆ set_precision()

◆ supports_incremental_fock_build()

◆ total_electrons()

◆ update_core_hamiltonian()

◆ update_scf_energy()

◆ usual_scf_energy()