occ::core::diis::DIIS Class Reference

#include <diis.h>

Inheritance diagram for occ::core::diis::DIIS:

Public Member Functions
	DIIS (size_t start=2, size_t diis_subspace=20, 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

Constructor & Destructor Documentation

DIIS()

occ::core::diis::DIIS::DIIS	(	size_t	start = 2,
		size_t	diis_subspace = 20,
		double	damping_factor = 0.0,
		size_t	ngroup = 1,
		size_t	ngroup_diis = 1,
		double	mixing_fraction = 0
	)

Member Function Documentation

error()

double occ::core::diis::DIIS::error

(

)

const

extrapolate()

void occ::core::diis::DIIS::extrapolate	(	Mat &	x,
		Mat &	error,
		bool	extrapolate_error = false
	)

set_error()

void occ::core::diis::DIIS::set_error

(

double

e

)

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

• /home/runner/work/occ/occ/include/occ/core/diis.h