Collaboration diagram for OptimizedBreakupClass:

Public Member Functions
void	SetkVecs (double kc, double kcont, double kMax)

double	DoBreakup (const Array< double, 1 > &Vk, Array< double, 1 > &t, const Array< bool, 1 > &adjust)
	kc is the k-space cutoff for the Ewald sum. More...

double	DoBreakup (const Array< double, 1 > &Vk, Array< double, 1 > &t)
	Same as above, but we assume that all t's are adjusted. More...

	OptimizedBreakupClass (BasisClass &basis)

Public Attributes
Array< TinyVector< double, 2 >, 1 >	kpoints

Private Member Functions
void	Addk (double k, double degeneracy=1.0)

Private Attributes
BasisClass &	Basis

Detailed Description

Definition at line 57 of file OptimizedBreakup.h.

Constructor & Destructor Documentation

◆ OptimizedBreakupClass()

OptimizedBreakupClass ( BasisClass & basis )

inline

Definition at line 75 of file OptimizedBreakup.h.

                                            : Basis(basis)
   { /* Do nothing */
   }

Member Function Documentation

◆ Addk()

void Addk	(	double	k,
		double	degeneracy = `1.0`
	)

private

◆ DoBreakup() [1/2]

double DoBreakup	(	const Array< double, 1 > &	Vk,
		Array< double, 1 > &	t,
		const Array< bool, 1 > &	adjust
	)

kc is the k-space cutoff for the Ewald sum.

kMax is largest k we use in determining the error in the breakup. t is the set of coefficients of the breakup. inFit is a boolean array telling whether t_n should be optimized or left at its initial value. Returns chi-squared for the breakup.

◆ DoBreakup() [2/2]

double DoBreakup	(	const Array< double, 1 > &	Vk,
		Array< double, 1 > &	t
	)

Same as above, but we assume that all t's are adjusted.

◆ SetkVecs()

void SetkVecs	(	double	kc,
		double	kcont,
		double	kMax
	)

Member Data Documentation

◆ Basis

BasisClass& Basis

private

Definition at line 60 of file OptimizedBreakup.h.

◆ kpoints

Array<TinyVector<double, 2>, 1> kpoints

Definition at line 65 of file OptimizedBreakup.h.

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/ppconvert/src/common/OptimizedBreakup.h

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes