Encapsulates SCF convergence acceleration strategies (CDIIS, EDIIS, ADIIS). More...

#include <convergence_accelerator.h>

Public Member Functions
	ConvergenceAccelerator (DiisStrategy strategy=DiisStrategy::ADIIS_CDIIS, double switch_threshold=0.1)
Mat	update (SpinorbitalKind kind, const Mat &S, const Mat &D, const Mat &F, double energy)
	Update with current SCF state, returns extrapolated Fock matrix.
double	error () const
	Current commutator error estimate (from CDIIS).
double	max_error () const
	Maximum error from CDIIS.
void	reset ()
	Reset all internal DIIS histories.
void	set_strategy (DiisStrategy strategy)
	Change strategy.
void	set_switch_threshold (double threshold)
	Change switch threshold.

Detailed Description

Encapsulates SCF convergence acceleration strategies (CDIIS, EDIIS, ADIIS).

Constructor & Destructor Documentation

occ::qm::ConvergenceAccelerator::ConvergenceAccelerator	(	DiisStrategy	strategy = DiisStrategy::ADIIS_CDIIS,
		double	switch_threshold = 0.1 )

double occ::qm::ConvergenceAccelerator::error ( ) const

inline

Current commutator error estimate (from CDIIS).

double occ::qm::ConvergenceAccelerator::max_error ( ) const

inline

Maximum error from CDIIS.

void occ::qm::ConvergenceAccelerator::reset ( )

Reset all internal DIIS histories.

void occ::qm::ConvergenceAccelerator::set_strategy ( DiisStrategy strategy )

inline

Change strategy.

void occ::qm::ConvergenceAccelerator::set_switch_threshold ( double threshold )

inline

Change switch threshold.

Mat occ::qm::ConvergenceAccelerator::update	(	SpinorbitalKind	kind,
		const Mat &	S,
		const Mat &	D,
		const Mat &	F,
		double	energy )

Update with current SCF state, returns extrapolated Fock matrix.

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