occ::qm::cosx::SemiNumericalExchange Class Reference

#include <seminumerical_exchange.h>

Public Member Functions
	SemiNumericalExchange (const gto::AOBasis &, const GridSettings &={})
Mat	compute_K (const qm::MolecularOrbitals &mo, double precision=std::numeric_limits< double >::epsilon(), const occ::Mat &Schwarz=occ::Mat()) const
Mat	compute_overlap_matrix () const
const auto &	engine () const
void	set_use_esp (bool use_esp)
	Enable or disable the ESP-based approach (default: disabled for backward compatibility)
bool	use_esp () const
void	set_use_spatial_hierarchy (bool use_hierarchy)
	Enable or disable spatial hierarchy (default: enabled)
bool	use_spatial_hierarchy () const
void	set_settings (const Settings &settings)
	Configuration settings.
const Settings &	settings () const
size_t	num_grid_points () const
	Get grid information.
size_t	num_batches () const
size_t	num_atoms () const
const MolecularGrid &	grid () const
	Get the underlying molecular grid.

Constructor & Destructor Documentation

SemiNumericalExchange()

occ::qm::cosx::SemiNumericalExchange::SemiNumericalExchange	(	const gto::AOBasis &	,
		const GridSettings &	= {}
	)

Member Function Documentation

compute_K()

Mat occ::qm::cosx::SemiNumericalExchange::compute_K	(	const qm::MolecularOrbitals &	mo,
		double	precision = std::numeric_limits< double >::epsilon(),
		const occ::Mat &	Schwarz = occ::Mat()
	)		const

compute_overlap_matrix()

Mat occ::qm::cosx::SemiNumericalExchange::compute_overlap_matrix

(

)

const

engine()

const auto & occ::qm::cosx::SemiNumericalExchange::engine ( ) const

inline

grid()

const MolecularGrid & occ::qm::cosx::SemiNumericalExchange::grid ( ) const

inline

Get the underlying molecular grid.

num_atoms()

size_t occ::qm::cosx::SemiNumericalExchange::num_atoms

(

)

const

num_batches()

size_t occ::qm::cosx::SemiNumericalExchange::num_batches

(

)

const

num_grid_points()

size_t occ::qm::cosx::SemiNumericalExchange::num_grid_points

(

)

const

Get grid information.

set_settings()

void occ::qm::cosx::SemiNumericalExchange::set_settings

(

const Settings &

settings

)

Configuration settings.

set_use_esp()

void occ::qm::cosx::SemiNumericalExchange::set_use_esp ( bool  use_esp )

inline

Enable or disable the ESP-based approach (default: disabled for backward compatibility)

set_use_spatial_hierarchy()

void occ::qm::cosx::SemiNumericalExchange::set_use_spatial_hierarchy ( bool  use_hierarchy )

inline

Enable or disable spatial hierarchy (default: enabled)

settings()

const Settings & occ::qm::cosx::SemiNumericalExchange::settings ( ) const

inline

use_esp()

bool occ::qm::cosx::SemiNumericalExchange::use_esp ( ) const

inline

use_spatial_hierarchy()

bool occ::qm::cosx::SemiNumericalExchange::use_spatial_hierarchy ( ) const

inline

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

• /home/runner/work/occ/occ/include/occ/qm/seminumerical_exchange.h