votca::xtp::BasisSet Class Reference

#include <basisset.h>

Collaboration diagram for votca::xtp::BasisSet:

Public Member Functions
void	Load (const std::string &name)
const Element &	getElement (std::string element_type) const
std::map< std::string, Element >::iterator	begin ()
std::map< std::string, Element >::iterator	end ()
std::map< std::string, Element >::const_iterator	begin () const
std::map< std::string, Element >::const_iterator	end () const
const std::string &	Name () const

Private Member Functions
Element &	addElement (std::string elementType)

Private Attributes
std::string	name_
std::map< std::string, Element >	elements_

Friends
std::ostream &	operator<< (std::ostream &out, const BasisSet &basis)

Detailed Description

Definition at line 134 of file basisset.h.

Member Function Documentation

addElement()

Element & votca::xtp::BasisSet::addElement ( std::string elementType )

private

Definition at line 204 of file basisset.cc.

begin() [1/2]

std::map< std::string, Element >::iterator votca::xtp::BasisSet::begin ( )

inline

Definition at line 140 of file basisset.h.

begin() [2/2]

std::map< std::string, Element >::const_iterator votca::xtp::BasisSet::begin ( ) const

inline

Definition at line 143 of file basisset.h.

end() [1/2]

std::map< std::string, Element >::iterator votca::xtp::BasisSet::end ( )

inline

Definition at line 141 of file basisset.h.

end() [2/2]

std::map< std::string, Element >::const_iterator votca::xtp::BasisSet::end ( ) const

inline

Definition at line 146 of file basisset.h.

getElement()

const Element & votca::xtp::BasisSet::getElement

(

std::string

element_type

)

const

Definition at line 212 of file basisset.cc.

Load()

void votca::xtp::BasisSet::Load

(

const std::string &

name

)

Definition at line 149 of file basisset.cc.

Name()

const std::string & votca::xtp::BasisSet::Name ( ) const

inline

Definition at line 152 of file basisset.h.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & out, const BasisSet & basis )

friend

Definition at line 242 of file basisset.cc.

Member Data Documentation

elements_

std::map<std::string, Element> votca::xtp::BasisSet::elements_

private

Definition at line 157 of file basisset.h.

name_

std::string votca::xtp::BasisSet::name_

private

Definition at line 156 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