ewalena::SlaterTypeOrbital< dim, ValueType > Class Template Reference

Origin-centered Slater-type functions for use in orbital calculations. More...

#include <include/ewalena/numerics/basis_sto.h>

Inheritance diagram for ewalena::SlaterTypeOrbital< dim, ValueType >:

Collaboration diagram for ewalena::SlaterTypeOrbital< dim, ValueType >:

List of all members.

Public Member Functions
ValueType	alpha () const
ValueType	radial_grad (const Point< dim, ValueType > &p) const
ValueType	radial_laplacian (const Point< dim, ValueType > &p) const
ValueType	radial_value (const OrbitalType &orbital, const Point< dim, ValueType > &p) const
void	reinit_alpha (const ValueType &alpha)
	SlaterTypeOrbital ()
ValueType	value (const OrbitalType &orbital, const Point< dim, ValueType > &p)
	~SlaterTypeOrbital ()
Private Attributes
ValueType	__alpha

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Detailed Description

template<int dim, typename ValueType = double>
class ewalena::SlaterTypeOrbital< dim, ValueType >

Origin-centered Slater-type functions for use in orbital calculations.

Simplest possible Slater-type orbitals. (This should be reflected similar to way finite elements work in deal.II BasisStaeSystem(SlaterTypeOrbitals<dim>, N).

\[ f({ x})=R_l({ r}) Y_{lm}(,)\,,\]

Author:

Toby D. Young 2012.

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Constructor & Destructor Documentation

template<int dim, typename ValueType = double>

ewalena::SlaterTypeOrbital< dim, ValueType >::SlaterTypeOrbital

(

)

[inline]

Constructor. The number of contractions this basis set has must be provided.

template<int dim, typename ValueType = double>

ewalena::SlaterTypeOrbital< dim, ValueType >::~SlaterTypeOrbital

(

)

Destructor.

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Member Function Documentation

template<int dim, typename ValueType = double>

ValueType ewalena::SlaterTypeOrbital< dim, ValueType >::alpha

(

)

const

Return $$.

template<int dim, typename ValueType = double>

ValueType ewalena::SlaterTypeOrbital< dim, ValueType >::radial_grad

(

const Point< dim, ValueType > &

p

)

const

Return the gradient of this Slater at this point.

template<int dim, typename ValueType = double>

ValueType ewalena::SlaterTypeOrbital< dim, ValueType >::radial_laplacian

(

const Point< dim, ValueType > &

p

)

const

Return the Laplacian of this Slater at this point.

template<int dim, typename ValueType = double>

ValueType ewalena::SlaterTypeOrbital< dim, ValueType >::radial_value	(	const OrbitalType &	orbital,
		const Point< dim, ValueType > &	p
	)		const

Return the value of this Slater-type orbital at this point.

template<int dim, typename ValueType = double>

void ewalena::SlaterTypeOrbital< dim, ValueType >::reinit_alpha

(

const ValueType &

alpha

)

Initialise a (new) constant to this Slater-type orbital.

template<int dim, typename ValueType = double>

ValueType ewalena::SlaterTypeOrbital< dim, ValueType >::value	(	const OrbitalType &	orbital,
		const Point< dim, ValueType > &	p
	)

Return the value of this Slater-type orbital at this point.

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Member Data Documentation

template<int dim, typename ValueType = double>

ValueType ewalena::SlaterTypeOrbital< dim, ValueType >::__alpha [private]

Variable holding the constant of this orbital.

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

• include/ewalena/numerics/basis_sto.h