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

#include <seminumerical_exchange.h>

Public Member Functions
	SemiNumericalExchange (const gto::AOBasis &, const occ::numint::GridSettings &={})
Mat	compute_K (const qm::MolecularOrbitals &mo, double precision=std::numeric_limits< double >::epsilon(), const occ::Mat &Schwarz=occ::Mat(), double omega=0.0) const
	Seminumerical exchange for one operator.
Mat	compute_K_range_separated (const qm::MolecularOrbitals &mo, double alpha, double beta, double omega, double precision=std::numeric_limits< double >::epsilon()) const
	Fused range-separated exchange: builds the full Hartree-Fock exchange matrix of a range-separated hybrid, K = (alpha+beta)*K[1/r] - beta*K[erf(omega*r)/r], in a SINGLE grid sweep.
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
	Range-separation parameter for the exchange operator.
size_t	num_batches () const
size_t	num_atoms () const
const occ::numint::MolecularGrid &	grid () const
	Get the underlying molecular grid.

Constructor & Destructor Documentation

SemiNumericalExchange()

occ::qm::cosx::SemiNumericalExchange::SemiNumericalExchange	(	const gto::AOBasis &	,
		const occ::numint::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(),
		double	omega = 0.0
	)		const

Seminumerical exchange for one operator.

omega selects it: zero for the full Coulomb 1/r, nonzero for the attenuated erf(omega r)/r. Passed rather than held, because nothing here is cached per operator – the grid, the shell-pair map and the density contraction are shared, and only the analytic ESP integral looks at omega at all.

compute_K_range_separated()

Mat occ::qm::cosx::SemiNumericalExchange::compute_K_range_separated	(	const qm::MolecularOrbitals &	mo,
		double	alpha,
		double	beta,
		double	omega,
		double	precision = std::numeric_limits< double >::epsilon()
	)		const

Fused range-separated exchange: builds the full Hartree-Fock exchange matrix of a range-separated hybrid, K = (alpha+beta)*K[1/r] - beta*K[erf(omega*r)/r], in a SINGLE grid sweep.

The grid-point basis values, density contraction, shell-pair screening and final back-contraction are shared between the two operators; only the analytic ESP integral is evaluated twice per shell pair. Equivalent to compute_K(full) and compute_K(long-range) combined, but without duplicating the per-batch overhead. (Restricted only.)

compute_overlap_matrix()

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

(

)

const

engine()

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

inline

grid()

const occ::numint::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

Range-separation parameter for the exchange operator.

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