occ::qm::ConvergenceAccelerator Class Reference

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

ConvergenceAccelerator()

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

Member Function Documentation

error()

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

inline

Current commutator error estimate (from CDIIS)

max_error()

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

inline

Maximum error from CDIIS.

reset()

void occ::qm::ConvergenceAccelerator::reset

(

)

Reset all internal DIIS histories.

set_strategy()

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

inline

Change strategy.

set_switch_threshold()

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

inline

Change switch threshold.

update()

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.

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

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