votca::xtp::AOGaussianPrimitive Class Reference

#include <aoshell.h>

Classes
struct	data

Public Member Functions
	AOGaussianPrimitive (const GaussianPrimitive &gaussian)
	AOGaussianPrimitive (const AOGaussianPrimitive::data &d)
void	WriteData (data &d, const AOShell &s) const
double	getPowfactor () const
double	getDecay () const
double	getContraction () const

Static Public Member Functions
static void	SetupCptTable (CptTable &table)

Static Private Member Functions
static double	CalcPowFactor (double decay)

Private Attributes
double	decay_
double	contraction_
double	powfactor_

Friends
class	AOShell

Detailed Description

Definition at line 44 of file aoshell.h.

Constructor & Destructor Documentation

AOGaussianPrimitive() [1/2]

votca::xtp::AOGaussianPrimitive::AOGaussianPrimitive

(

const GaussianPrimitive &

gaussian

)

Definition at line 29 of file aoshell.cc.

AOGaussianPrimitive() [2/2]

votca::xtp::AOGaussianPrimitive::AOGaussianPrimitive ( const AOGaussianPrimitive::data & d )

inline

Definition at line 62 of file aoshell.h.

Member Function Documentation

CalcPowFactor()

static double votca::xtp::AOGaussianPrimitive::CalcPowFactor ( double decay )

inlinestaticprivate

Definition at line 77 of file aoshell.h.

getContraction()

double votca::xtp::AOGaussianPrimitive::getContraction ( ) const

inline

Definition at line 74 of file aoshell.h.

getDecay()

double votca::xtp::AOGaussianPrimitive::getDecay ( ) const

inline

Definition at line 73 of file aoshell.h.

getPowfactor()

double votca::xtp::AOGaussianPrimitive::getPowfactor ( ) const

inline

Definition at line 72 of file aoshell.h.

SetupCptTable()

void votca::xtp::AOGaussianPrimitive::SetupCptTable ( CptTable & table )

static

Definition at line 34 of file aoshell.cc.

WriteData()

void votca::xtp::AOGaussianPrimitive::WriteData	(	data &	d,
		const AOShell &	s ) const

Definition at line 46 of file aoshell.cc.

Friends And Related Symbol Documentation

AOShell

friend class AOShell

friend

Definition at line 48 of file aoshell.h.

Member Data Documentation

contraction_

double votca::xtp::AOGaussianPrimitive::contraction_

private

Definition at line 81 of file aoshell.h.

decay_

double votca::xtp::AOGaussianPrimitive::decay_

private

Definition at line 80 of file aoshell.h.

powfactor_

double votca::xtp::AOGaussianPrimitive::powfactor_

private

Definition at line 82 of file aoshell.h.

---

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

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