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

Base class for canonical and real space basis states. More...

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

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

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

List of all members.

Public Member Functions
	BasisBase (const BasisData< ValueType > &basis_data)
virtual ValueType	integral (const BasisBase< dim, ValueType > &basis_i, const BasisBase< dim, ValueType > &basis_j) const
virtual ValueType	integral (const BasisBase< dim, ValueType > &basis_i, const BasisBase< dim, ValueType > &basis_j, const BasisBase< dim, ValueType > &basis_k, const BasisBase< dim, ValueType > &basis_l) const
bool	is_orthogonal_basis (const ValueType tolerance=1e-12)
virtual ValueType	laplacian (const BasisBase< dim, ValueType > &basis_i, const BasisBase< dim, ValueType > &basis_j) const
unsigned int	n_contractions () const
virtual std::string	name () const
ewalena::Point< dim, ValueType >	origin () const
virtual ValueType	value (const ewalena::Point< dim, ValueType > &point) const
virtual	~BasisBase ()
Private Attributes
Point< dim, ValueType >	__origin

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Detailed Description

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

Base class for canonical and real space basis states.

A base class that describes the form of a basis state set.

Author:

Toby D. Young 2012.

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Constructor & Destructor Documentation

template<int dim, typename ValueType = double>

ewalena::BasisBase< dim, ValueType >::BasisBase

(

const BasisData< ValueType > &

basis_data

)

Constructor.

template<int dim, typename ValueType = double>

virtual ewalena::BasisBase< dim, ValueType >::~BasisBase

(

)

[virtual]

Virtual donstructor.

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Member Function Documentation

template<int dim, typename ValueType = double>

virtual ValueType ewalena::BasisBase< dim, ValueType >::integral	(	const BasisBase< dim, ValueType > &	basis_i,
		const BasisBase< dim, ValueType > &	basis_j
	)		const [virtual]

Return the integral of two Gaussians.

template<int dim, typename ValueType = double>

virtual ValueType ewalena::BasisBase< dim, ValueType >::integral	(	const BasisBase< dim, ValueType > &	basis_i,
		const BasisBase< dim, ValueType > &	basis_j,
		const BasisBase< dim, ValueType > &	basis_k,
		const BasisBase< dim, ValueType > &	basis_l
	)		const [virtual]

Return the integral of four Basiss.

template<int dim, typename ValueType = double>

bool ewalena::BasisBase< dim, ValueType >::is_orthogonal_basis

(

const ValueType

tolerance = 1e-12

)

Check if this is an orthogonal basis set.

template<int dim, typename ValueType = double>

virtual ValueType ewalena::BasisBase< dim, ValueType >::laplacian	(	const BasisBase< dim, ValueType > &	basis_i,
		const BasisBase< dim, ValueType > &	basis_j
	)		const [virtual]

Return the Laplacian of two Gaussians.

template<int dim, typename ValueType = double>

unsigned int ewalena::BasisBase< dim, ValueType >::n_contractions

(

)

const

Check if this is an orthogonal basis set.

Reimplemented from ewalena::BasisData< ValueType >.

template<int dim, typename ValueType = double>

virtual std::string ewalena::BasisBase< dim, ValueType >::name

(

)

const [virtual]

Return the name of this basis set.

Reimplemented from ewalena::BasisData< ValueType >.

Reimplemented in ewalena::GaussianTypeOrbital< dim, ValueType >.

template<int dim, typename ValueType = double>

ewalena::Point<dim, ValueType> ewalena::BasisBase< dim, ValueType >::origin

(

)

const

Return origin coordinate.

template<int dim, typename ValueType = double>

virtual ValueType ewalena::BasisBase< dim, ValueType >::value

(

const ewalena::Point< dim, ValueType > &

point

)

const [virtual]

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

Reimplemented in ewalena::GaussianTypeOrbital< dim, ValueType >.

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Member Data Documentation

template<int dim, typename ValueType = double>

Point<dim, ValueType> ewalena::BasisBase< dim, ValueType >::__origin [private]

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

• include/ewalena/numerics/basis_base.h