votca::xtp::ECPShell Class Reference

#include <ecpbasisset.h>

Collaboration diagram for votca::xtp::ECPShell:

Public Member Functions
	ECPShell (L l)
L	getL () const
Index	getnumofFunc () const
Index	getOffset () const
Index	getSize () const
std::vector< ECPGaussianPrimitive >::const_iterator	begin () const
std::vector< ECPGaussianPrimitive >::const_iterator	end () const
ECPGaussianPrimitive &	addGaussian (Index power, double decay, double contraction)

Private Attributes
L	l_
std::vector< ECPGaussianPrimitive >	gaussians_

Friends
std::ostream &	operator<< (std::ostream &out, const ECPShell &shell)

Detailed Description

Definition at line 42 of file ecpbasisset.h.

Constructor & Destructor Documentation

ECPShell()

votca::xtp::ECPShell::ECPShell ( L  l )

inline

Definition at line 45 of file ecpbasisset.h.

Member Function Documentation

addGaussian()

ECPGaussianPrimitive & votca::xtp::ECPShell::addGaussian	(	Index	power,
		double	decay,
		double	contraction
	)

Definition at line 131 of file ecpbasisset.cc.

begin()

std::vector< ECPGaussianPrimitive >::const_iterator votca::xtp::ECPShell::begin ( ) const

inline

Definition at line 54 of file ecpbasisset.h.

end()

std::vector< ECPGaussianPrimitive >::const_iterator votca::xtp::ECPShell::end ( ) const

inline

Definition at line 57 of file ecpbasisset.h.

getL()

L votca::xtp::ECPShell::getL ( ) const

inline

Definition at line 46 of file ecpbasisset.h.

getnumofFunc()

Index votca::xtp::ECPShell::getnumofFunc ( ) const

inline

Definition at line 48 of file ecpbasisset.h.

getOffset()

Index votca::xtp::ECPShell::getOffset ( ) const

inline

Definition at line 50 of file ecpbasisset.h.

getSize()

Index votca::xtp::ECPShell::getSize ( ) const

inline

Definition at line 52 of file ecpbasisset.h.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  out, const ECPShell &  shell  )

friend

Definition at line 100 of file ecpbasisset.cc.

Member Data Documentation

gaussians_

std::vector<ECPGaussianPrimitive> votca::xtp::ECPShell::gaussians_

private

Definition at line 70 of file ecpbasisset.h.

l_

L votca::xtp::ECPShell::l_

private

Definition at line 68 of file ecpbasisset.h.

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

• xtp/include/votca/xtp/ecpbasisset.h
• xtp/src/libxtp/ecpbasisset.cc