occ::qm::ADIIS Class Reference

ADIIS (Augmented Direct Inversion in Iterative Subspace) Based on Hu & Yang, J. More...

#include <adiis.h>

Public Member Functions
	ADIIS (size_t start=2, size_t diis_subspace=8)
Mat	update (SpinorbitalKind kind, const Mat &D, const Mat &F)
	Update with new density and Fock matrices, returns extrapolated Fock.
double	error () const
	Current error estimate.
void	reset ()
	Reset ADIIS history.

Detailed Description

ADIIS (Augmented Direct Inversion in Iterative Subspace) Based on Hu & Yang, J.

Chem. Theory Comput. 2010, 6, 2274-2283 Uses Augmented Roothaan-Hall energy function for more robust convergence

Constructor & Destructor Documentation

ADIIS()

occ::qm::ADIIS::ADIIS	(	size_t	start = 2,
		size_t	diis_subspace = 8
	)

Member Function Documentation

error()

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

inline

Current error estimate.

reset()

void occ::qm::ADIIS::reset

(

)

Reset ADIIS history.

update()

Mat occ::qm::ADIIS::update	(	SpinorbitalKind	kind,
		const Mat &	D,
		const Mat &	F
	)

Update with new density and Fock matrices, returns extrapolated Fock.

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

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