#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 &) const

FockBuildProperties	fock_build_properties () const

bool	have_effective_core_potentials () const

void	set_density_fitting_basis (const std::string &, double auto_aux_threshold=1e-4)

void	set_density_fitting_policy (IntegralEngineDF::Policy policy)

void	set_coulomb_method (CoulombMethod method)

void	set_cosx_exchange (occ::numint::COSXGridLevel level=occ::numint::COSXGridLevel::Grid1)

void	set_cosx_settings (const occ::qm::cosx::Settings &settings)

bool	using_cosx () const

bool	using_density_fitting () const

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 gto::AOBasis &bs, bool is_shell_diagonal)

Mat	compute_fock_from_density (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
	Fock matrix from a density already expressed in this method's own basis.

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

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

JKPair	coulomb_and_range_separated_exchange (const MolecularOrbitals &mo, double omega, double alpha, double beta, const Mat &Schwarz=Mat())

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::gto::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

Mat	compute_K_long_range (const MolecularOrbitals &mo, double omega, const Mat &Schwarz=Mat()) const
	Exchange built with the attenuated operator `erf(omega r)/r`.

MatTriple	compute_K_gradient_long_range (const MolecularOrbitals &mo, double omega, const Mat &Schwarz=Mat()) const
	Exchange gradient with the attenuated operator, as above.

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_from_density()

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

inline

Fock matrix from a density already expressed in this method's own basis.

The conventional four-centre build, which reads mo.D and screens on it as well as on Schwarz. Density fitting and COSX cannot serve here: both build exchange from the occupied coefficients, and a guess has a density before it has any orbitals.

Distinct from compute_fock_mixed_basis, which exists to project a density out of a different basis. Handing that function this method's own basis makes it duplicate every shell as auxiliary and run the full four-index loop unscreened – on a 566-function system that cost 256 s against 59 s for the whole rest of an SCF iteration.

◆ 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 gto::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_K()

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

◆ compute_K_gradient_long_range()

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

Exchange gradient with the attenuated operator, as above.

◆ compute_K_long_range()

Mat occ::qm::HartreeFock::compute_K_long_range	(	const MolecularOrbitals &	mo,
		double	omega,
		const Mat &	Schwarz = `Mat()`
	)		const

Exchange built with the attenuated operator erf(omega r)/r.

The attenuated operator gets its own engines, fixed to it for the life of the calculation, rather than being produced by toggling omega on the shared ones and toggling it back. Omega is constant for a calculation – it comes from the functional – so the only thing the toggling ever bought was letting one engine serve two operators, and it cost exception safety, const-correctness, and the ability to cache anything that belongs to an operator rather than to a basis.

COSX is the exception and takes omega as a plain argument: nothing in it is cached per operator, so a second grid and shell-pair map would be pure duplication.

◆ 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::gto::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

◆ coulomb_and_range_separated_exchange()

JKPair occ::qm::HartreeFock::coulomb_and_range_separated_exchange	(	const MolecularOrbitals &	mo,
		double	omega,
		double	alpha,
		double	beta,
		const Mat &	Schwarz = `Mat()`
	)

◆ 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

◆ fock_build_properties()

FockBuildProperties occ::qm::HartreeFock::fock_build_properties ( ) const

inline

◆ 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

◆ set_cosx_exchange()

void occ::qm::HartreeFock::set_cosx_exchange ( occ::numint::COSXGridLevel level = occ::numint::COSXGridLevel::Grid1 )

◆ set_cosx_settings()

void occ::qm::HartreeFock::set_cosx_settings ( const occ::qm::cosx::Settings & settings )

◆ set_coulomb_method()

void occ::qm::HartreeFock::set_coulomb_method ( CoulombMethod method )

◆ set_density_fitting_basis()

void occ::qm::HartreeFock::set_density_fitting_basis	(	const std::string &	,
		double	auto_aux_threshold = `1e-4`
	)

◆ 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

◆ 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 & ) const

inline

◆ using_cosx()

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

inline

◆ using_density_fitting()

bool occ::qm::HartreeFock::using_density_fitting ( ) 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_from_density()

◆ compute_fock_gradient()

◆ compute_fock_mixed_basis()

◆ compute_J()

◆ compute_J_gradient()

◆ compute_J_list()

◆ compute_JK()

◆ compute_JK_gradient()

◆ compute_JK_list()

◆ compute_K()

◆ compute_K_gradient_long_range()

◆ compute_K_long_range()

◆ 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()

◆ coulomb_and_range_separated_exchange()

◆ electronic_electric_field_contribution()

◆ electronic_electric_potential_contribution()

◆ fock_build_properties()

◆ have_effective_core_potentials()

◆ integral_precision()

◆ name()

◆ nbf()

◆ nuclear_point_charge_interaction_energy()

◆ set_cosx_exchange()

◆ set_cosx_settings()

◆ set_coulomb_method()

◆ set_density_fitting_basis()

◆ set_density_fitting_policy()

◆ set_precision()

◆ update_core_hamiltonian()

◆ update_scf_energy()

◆ using_cosx()

◆ using_density_fitting()

◆ usual_scf_energy()

◆ with_new_basis()

◆ wolf_point_charge_interaction_energy()