occ::qm::CDIIS Class Reference

#include <cdiis.h>

Inheritance diagram for occ::qm::CDIIS:

Collaboration diagram for occ::qm::CDIIS:

Public Member Functions
	CDIIS (size_t start=2, size_t subspace=8)
Mat	update (const Mat &overlap, const Mat &D, const Mat &F)
double	max_error () const
double	min_error () const
Public Member Functions inherited from occ::core::diis::DIIS
	DIIS (size_t start=5, size_t diis_subspace=8, double damping_factor=0.0, size_t ngroup=1, size_t ngroup_diis=1, double mixing_fraction=0)
void	extrapolate (Mat &x, Mat &error, bool extrapolate_error=false)
void	set_error (double e)
double	error () const
void	reset ()

Constructor & Destructor Documentation

CDIIS()

occ::qm::CDIIS::CDIIS ( size_t start = 2, size_t subspace = 8 )

inlineexplicit

Member Function Documentation

max_error()

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

inline

min_error()

double occ::qm::CDIIS::min_error ( ) const

inline

update()

Mat occ::qm::CDIIS::update	(	const Mat &	overlap,
		const Mat &	D,
		const Mat &	F )

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

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