votca::xtp::ExtendedHuckelParameters Class Reference

#include <extended_hueckel.h>

Collaboration diagram for votca::xtp::ExtendedHuckelParameters:

Public Member Functions
	ExtendedHuckelParameters ()
double	Get (const std::string &element, int l) const
double	GetWithFallback (const std::string &element, int l, int *used_l=nullptr) const
bool	Has (const std::string &element, int l) const
bool	HasElement (const std::string &element) const

Private Attributes
std::map< std::pair< std::string, int >, double >	eps_

Detailed Description

Definition at line 39 of file extended_hueckel.h.

Constructor & Destructor Documentation

ExtendedHuckelParameters()

votca::xtp::ExtendedHuckelParameters::ExtendedHuckelParameters

(

)

Definition at line 29 of file extended_hueckel.cc.

Member Function Documentation

Get()

double votca::xtp::ExtendedHuckelParameters::Get	(	const std::string &	element,
		int	l ) const

Definition at line 110 of file extended_hueckel.cc.

GetWithFallback()

double votca::xtp::ExtendedHuckelParameters::GetWithFallback	(	const std::string &	element,
		int	l,
		int *	used_l = nullptr ) const

Definition at line 119 of file extended_hueckel.cc.

Has()

bool votca::xtp::ExtendedHuckelParameters::Has	(	const std::string &	element,
		int	l ) const

Definition at line 97 of file extended_hueckel.cc.

HasElement()

bool votca::xtp::ExtendedHuckelParameters::HasElement

(

const std::string &

element

)

const

Definition at line 101 of file extended_hueckel.cc.

Member Data Documentation

eps_

std::map<std::pair<std::string, int>, double> votca::xtp::ExtendedHuckelParameters::eps_

private

Definition at line 54 of file extended_hueckel.h.

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

• xtp/include/votca/xtp/extended_hueckel.h
• xtp/src/libxtp/dftengine/extended_hueckel.cc