votca::xtp::Shell Class Reference

#include <basisset.h>

Collaboration diagram for votca::xtp::Shell:

Public Member Functions
	Shell (L l, double scale)
L	getL () const
Index	getnumofFunc () const
Index	getOffset () const
double	getScale () const
Index	getSize () const
std::vector< GaussianPrimitive >::const_iterator	begin () const
std::vector< GaussianPrimitive >::const_iterator	end () const
GaussianPrimitive &	addGaussian (double decay, double contraction)

Private Attributes
L	l_
double	scale_
std::vector< GaussianPrimitive >	gaussians_

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

Detailed Description

Definition at line 69 of file basisset.h.

Constructor & Destructor Documentation

Shell()

votca::xtp::Shell::Shell ( L l, double scale )

inline

Definition at line 72 of file basisset.h.

Member Function Documentation

addGaussian()

GaussianPrimitive & votca::xtp::Shell::addGaussian	(	double	decay,
		double	contraction )

Definition at line 251 of file basisset.cc.

begin()

std::vector< GaussianPrimitive >::const_iterator votca::xtp::Shell::begin ( ) const

inline

Definition at line 84 of file basisset.h.

end()

std::vector< GaussianPrimitive >::const_iterator votca::xtp::Shell::end ( ) const

inline

Definition at line 87 of file basisset.h.

getL()

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

inline

Definition at line 74 of file basisset.h.

getnumofFunc()

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

inline

Definition at line 76 of file basisset.h.

getOffset()

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

inline

Definition at line 78 of file basisset.h.

getScale()

double votca::xtp::Shell::getScale ( ) const

inline

Definition at line 80 of file basisset.h.

getSize()

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

inline

Definition at line 82 of file basisset.h.

Friends And Related Symbol Documentation

operator<<

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

friend

Definition at line 222 of file basisset.cc.

Member Data Documentation

gaussians_

std::vector<GaussianPrimitive> votca::xtp::Shell::gaussians_

private

Definition at line 101 of file basisset.h.

l_

L votca::xtp::Shell::l_

private

Definition at line 96 of file basisset.h.

scale_

double votca::xtp::Shell::scale_

private

Definition at line 98 of file basisset.h.

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

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