#include <hf.h>

Inheritance diagram for occ::qm::HartreeFock:

Collaboration diagram for occ::qm::HartreeFock:

Public Member Functions
	HartreeFock (const AOBasis &basis)

const auto &	aobasis () const

auto	nbf () const

bool	usual_scf_energy () const

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

bool	supports_incremental_fock_build () const

bool	have_effective_core_potentials () const

void	set_density_fitting_basis (const std::string &)

void	set_density_fitting_policy (IntegralEngineDF::Policy policy)

HartreeFock	with_new_basis (const AOBasis &new_basis) const
	Create a new HartreeFock instance with the same settings but different basis.

void	set_precision (double precision)

double	integral_precision () const

double	nuclear_point_charge_interaction_energy (const PointChargeList &) const

double	wolf_point_charge_interaction_energy (const PointChargeList &, const std::vector< double > &partial_charges, double alpha, double rc) const

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

Mat3N	additional_atomic_gradients (const MolecularOrbitals &mo) const

MatTriple	compute_fock_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const

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

JKPair	compute_JK (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const

JKTriple	compute_JK_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const

std::vector< JKPair >	compute_JK_list (const std::vector< MolecularOrbitals > &mo, const Mat &Schwarz=Mat()) const

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

MatTriple	compute_J_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const

std::vector< Mat >	compute_J_list (const std::vector< MolecularOrbitals > &mo, const Mat &Schwarz=Mat()) const

Mat	compute_kinetic_matrix () const

MatTriple	compute_kinetic_gradient () const

Mat	compute_overlap_matrix () const

Mat	compute_overlap_matrix_for_basis (const occ::qm::AOBasis &basis) const

MatTriple	compute_overlap_gradient () const

Mat	compute_nuclear_attraction_matrix () const

MatTriple	compute_nuclear_attraction_gradient () const

MatTriple	compute_rinv_gradient_for_atom (size_t atom_index) const

Mat	compute_effective_core_potential_matrix () const

Mat	compute_point_charge_interaction_matrix (const PointChargeList &point_charges, double alpha=1e16) const

Mat	compute_wolf_interaction_matrix (const PointChargeList &point_charges, const std::vector< double > &partial_charges, double alpha, double rc) const

Mat3N	electronic_electric_field_contribution (const MolecularOrbitals &mo, const Mat3N &) const

Vec	electronic_electric_potential_contribution (const MolecularOrbitals &mo, const Mat3N &) const

Mat	compute_schwarz_ints () const

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

template<int order>
occ::core::Multipole< order >	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

template<int order>
auto	compute_multipoles (const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const

double	range_separated_omega () const

void	set_range_separated_omega (double omega)

std::string	name () const

Public Member Functions inherited from occ::qm::SCFMethodBase
	SCFMethodBase (const std::vector< core::Atom > &)

const auto &	atoms () const

int	system_charge () const

int	total_electrons () const

int	active_electrons () const

const auto &	frozen_electrons () const

Vec3	center_of_mass () const

void	set_system_charge (int charge)

double	nuclear_repulsion_energy () const

Mat3N	nuclear_repulsion_gradient () const

Vec	nuclear_electric_potential_contribution (const Mat3N &) const

Mat3N	nuclear_electric_field_contribution (const Mat3N &) const

void	set_frozen_electrons (const std::vector< int > &)

Additional Inherited Members
Protected Member Functions inherited from occ::qm::SCFMethodBase
void	update_electron_count ()

Protected Attributes inherited from occ::qm::SCFMethodBase
int	m_charge {0}

int	m_num_electrons {0}

int	m_num_frozen {0}

std::vector< occ::core::Atom >	m_atoms

std::vector< int >	m_frozen_electrons

Constructor & Destructor Documentation

◆ HartreeFock()

occ::qm::HartreeFock::HartreeFock ( const AOBasis & basis )

Member Function Documentation

◆ additional_atomic_gradients()

Mat3N occ::qm::HartreeFock::additional_atomic_gradients ( const MolecularOrbitals & mo ) const

inline

◆ aobasis()

const auto & occ::qm::HartreeFock::aobasis ( ) const

inline

◆ compute_effective_core_potential_matrix()

Mat occ::qm::HartreeFock::compute_effective_core_potential_matrix ( ) const

◆ compute_electronic_multipoles()

template<int order>

occ::core::Multipole< order > occ::qm::HartreeFock::compute_electronic_multipoles	(	const MolecularOrbitals &	mo,
		const Vec3 &	o = `{0.0, 0.0, 0.0}`
	)		const

inline

◆ compute_fock()

Mat occ::qm::HartreeFock::compute_fock	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_fock_gradient()

MatTriple occ::qm::HartreeFock::compute_fock_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_fock_mixed_basis()

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

◆ compute_J()

Mat occ::qm::HartreeFock::compute_J	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_J_gradient()

MatTriple occ::qm::HartreeFock::compute_J_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_J_list()

std::vector< Mat > occ::qm::HartreeFock::compute_J_list	(	const std::vector< MolecularOrbitals > &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_JK()

JKPair occ::qm::HartreeFock::compute_JK	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_JK_gradient()

JKTriple occ::qm::HartreeFock::compute_JK_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_JK_list()

std::vector< JKPair > occ::qm::HartreeFock::compute_JK_list	(	const std::vector< MolecularOrbitals > &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

◆ compute_kinetic_gradient()

MatTriple occ::qm::HartreeFock::compute_kinetic_gradient ( ) const

◆ compute_kinetic_matrix()

Mat occ::qm::HartreeFock::compute_kinetic_matrix ( ) const

◆ compute_multipoles()

template<int order>

auto occ::qm::HartreeFock::compute_multipoles	(	const MolecularOrbitals &	mo,
		const Vec3 &	o = `{0.0, 0.0, 0.0}`
	)		const

inline

◆ compute_nuclear_attraction_gradient()

MatTriple occ::qm::HartreeFock::compute_nuclear_attraction_gradient ( ) const

◆ compute_nuclear_attraction_matrix()

Mat occ::qm::HartreeFock::compute_nuclear_attraction_matrix ( ) const

◆ compute_nuclear_multipoles()

template<unsigned int order = 1>

auto occ::qm::HartreeFock::compute_nuclear_multipoles ( const Vec3 & o = {0.0, 0.0, 0.0} ) const

inline

◆ compute_overlap_gradient()

MatTriple occ::qm::HartreeFock::compute_overlap_gradient ( ) const

◆ compute_overlap_matrix()

Mat occ::qm::HartreeFock::compute_overlap_matrix ( ) const

◆ compute_overlap_matrix_for_basis()

Mat occ::qm::HartreeFock::compute_overlap_matrix_for_basis ( const occ::qm::AOBasis & basis ) const

◆ compute_point_charge_interaction_matrix()

Mat occ::qm::HartreeFock::compute_point_charge_interaction_matrix	(	const PointChargeList &	point_charges,
		double	alpha = `1e16`
	)		const

◆ compute_rinv_gradient_for_atom()

MatTriple occ::qm::HartreeFock::compute_rinv_gradient_for_atom ( size_t atom_index ) const

◆ compute_schwarz_ints()

Mat occ::qm::HartreeFock::compute_schwarz_ints ( ) const

◆ compute_wolf_interaction_matrix()

Mat occ::qm::HartreeFock::compute_wolf_interaction_matrix	(	const PointChargeList &	point_charges,
		const std::vector< double > &	partial_charges,
		double	alpha,
		double	rc
	)		const

◆ electronic_electric_field_contribution()

Mat3N occ::qm::HartreeFock::electronic_electric_field_contribution	(	const MolecularOrbitals &	mo,
		const Mat3N &
	)		const

◆ electronic_electric_potential_contribution()

Vec occ::qm::HartreeFock::electronic_electric_potential_contribution	(	const MolecularOrbitals &	mo,
		const Mat3N &
	)		const

◆ have_effective_core_potentials()

bool occ::qm::HartreeFock::have_effective_core_potentials ( ) const

inline

◆ integral_precision()

double occ::qm::HartreeFock::integral_precision ( ) const

inline

◆ name()

std::string occ::qm::HartreeFock::name ( ) const

inline

◆ nbf()

auto occ::qm::HartreeFock::nbf ( ) const

inline

◆ nuclear_point_charge_interaction_energy()

double occ::qm::HartreeFock::nuclear_point_charge_interaction_energy ( const PointChargeList & ) const

◆ range_separated_omega()

double occ::qm::HartreeFock::range_separated_omega ( ) const

inline

◆ set_density_fitting_basis()

void occ::qm::HartreeFock::set_density_fitting_basis ( const std::string & )

◆ set_density_fitting_policy()

void occ::qm::HartreeFock::set_density_fitting_policy ( IntegralEngineDF::Policy policy )

◆ set_precision()

void occ::qm::HartreeFock::set_precision ( double precision )

inline

◆ set_range_separated_omega()

void occ::qm::HartreeFock::set_range_separated_omega ( double omega )

inline

◆ supports_incremental_fock_build()

bool occ::qm::HartreeFock::supports_incremental_fock_build ( ) const

inline

◆ update_core_hamiltonian()

void occ::qm::HartreeFock::update_core_hamiltonian	(	const MolecularOrbitals &	mo,
		Mat &	H
	)

inline

◆ update_scf_energy()

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

inline

◆ usual_scf_energy()

bool occ::qm::HartreeFock::usual_scf_energy ( ) const

inline

◆ with_new_basis()

HartreeFock occ::qm::HartreeFock::with_new_basis ( const AOBasis & new_basis ) const

Create a new HartreeFock instance with the same settings but different basis.

Parameters

new_basis The new basis set to use

Returns: New HartreeFock instance

◆ wolf_point_charge_interaction_energy()

double occ::qm::HartreeFock::wolf_point_charge_interaction_energy	(	const PointChargeList &	,
		const std::vector< double > &	partial_charges,
		double	alpha,
		double	rc
	)		const

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

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

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ HartreeFock()

Member Function Documentation

◆ additional_atomic_gradients()

◆ aobasis()

◆ compute_effective_core_potential_matrix()

◆ compute_electronic_multipoles()

◆ compute_fock()

◆ compute_fock_gradient()

◆ compute_fock_mixed_basis()

◆ compute_J()

◆ compute_J_gradient()

◆ compute_J_list()

◆ compute_JK()

◆ compute_JK_gradient()

◆ compute_JK_list()

◆ compute_kinetic_gradient()

◆ compute_kinetic_matrix()

◆ compute_multipoles()

◆ compute_nuclear_attraction_gradient()

◆ compute_nuclear_attraction_matrix()

◆ compute_nuclear_multipoles()

◆ compute_overlap_gradient()

◆ compute_overlap_matrix()

◆ compute_overlap_matrix_for_basis()

◆ compute_point_charge_interaction_matrix()

◆ compute_rinv_gradient_for_atom()

◆ compute_schwarz_ints()

◆ compute_wolf_interaction_matrix()

◆ electronic_electric_field_contribution()

◆ electronic_electric_potential_contribution()

◆ have_effective_core_potentials()

◆ integral_precision()

◆ name()

◆ nbf()

◆ nuclear_point_charge_interaction_energy()

◆ range_separated_omega()

◆ set_density_fitting_basis()

◆ set_density_fitting_policy()

◆ set_precision()

◆ set_range_separated_omega()

◆ supports_incremental_fock_build()

◆ update_core_hamiltonian()

◆ update_scf_energy()

◆ usual_scf_energy()

◆ with_new_basis()

◆ wolf_point_charge_interaction_energy()