GQCP::ShellSet< _Shell > Class Template Reference

#include <ShellSet.hpp>

Collaboration diagram for GQCP::ShellSet< _Shell >:

Public Types
using	Shell = _Shell
using	Primitive = typename Shell::Primitive
using	BasisFunction = typename Shell::BasisFunction

Public Member Functions
	ShellSet (const std::vector< Shell > &shells)
	ShellSet (const std::initializer_list< GTOShell > &list)
void	embedNormalizationFactors ()
void	embedNormalizationFactorsOfPrimitives ()
void	unEmbedNormalizationFactorsOfPrimitives ()
size_t	numberOfBasisFunctions () const
std::vector< BasisFunction >	basisFunctions () const
size_t	basisFunctionIndex (const size_t shell_index) const
const std::vector< Shell > &	asVector () const
size_t	numberOfShells () const
std::vector< Nucleus >	nuclei () const
size_t	maximumAngularMomentum () const
size_t	maximumNumberOfPrimitives () const
template<typename Z = Shell>
enable_if_t< std::is_same< Z, GTOShell >::value, ShellSet< LondonGTOShell > >	applyLondonModification (const HomogeneousMagneticField &B) const

Detailed Description

template<typename _Shell>
class GQCP::ShellSet< _Shell >

A collection of shells.

Template Parameters

_Shell

The type of shell that this shell set contains.

Member Typedef Documentation

BasisFunction

template<typename _Shell >

using GQCP::ShellSet< _Shell >::BasisFunction = typename Shell::BasisFunction

Primitive

template<typename _Shell >

using GQCP::ShellSet< _Shell >::Primitive = typename Shell::Primitive

Shell

template<typename _Shell >

using GQCP::ShellSet< _Shell >::Shell = _Shell

Constructor & Destructor Documentation

ShellSet() [1/2]

template<typename _Shell >

GQCP::ShellSet< _Shell >::ShellSet ( const std::vector< Shell > &  shells )

inline

Parameters

shells

The collection of shells represented by a vector.

ShellSet() [2/2]

template<typename _Shell >

GQCP::ShellSet< _Shell >::ShellSet ( const std::initializer_list< GTOShell > &  list )

inline

Construct a ShellSet using an initializer_list.

Parameters

list	The initializer_list.

Member Function Documentation

applyLondonModification()

template<typename _Shell >

template<typename Z = Shell>

enable_if_t< std::is_same< Z, GTOShell >::value, ShellSet< LondonGTOShell > > GQCP::ShellSet< _Shell >::applyLondonModification ( const HomogeneousMagneticField &  B ) const

inline

Apply a London- (gauge-including) modification to each shell.

Parameters

B	The homogeneous magnetic field.

Returns

A new shell shet whose underlying shells have been London-modified.

asVector()

template<typename _Shell >

const std::vector< Shell > & GQCP::ShellSet< _Shell >::asVector ( ) const

inline

Returns

The collection of this shell set's shells represented by a vector.

basisFunctionIndex()

template<typename _Shell >

size_t GQCP::ShellSet< _Shell >::basisFunctionIndex ( const size_t  shell_index ) const

inline

Parameters

shell_index

The index of the shell.

Returns

The index of the given shell's first basis function in the total set of basis functions of this shell.

basisFunctions()

template<typename _Shell >

std::vector< BasisFunction > GQCP::ShellSet< _Shell >::basisFunctions ( ) const

inline

Returns

The basis functions that are in this shell.

embedNormalizationFactors()

template<typename _Shell >

void GQCP::ShellSet< _Shell >::embedNormalizationFactors ( )

inline

For every of the shells, embed the total normalization factor of the corresponding linear combination of spherical (or axis-aligned Cartesian) GTOs into the contraction coefficients.

embedNormalizationFactorsOfPrimitives()

template<typename _Shell >

void GQCP::ShellSet< _Shell >::embedNormalizationFactorsOfPrimitives ( )

inline

For every of the shells, embed the normalization factor of every Gaussian primitive into its corresponding contraction coefficient. If this has already been done, this function has no effect.

Note

The normalization factor that is embedded corresponds to the spherical (or axis-aligned Cartesian) GTO.

maximumAngularMomentum()

template<typename _Shell >

size_t GQCP::ShellSet< _Shell >::maximumAngularMomentum ( ) const

inline

Returns

The maximum angular momentum of the shells.

maximumNumberOfPrimitives()

template<typename _Shell >

size_t GQCP::ShellSet< _Shell >::maximumNumberOfPrimitives ( ) const

inline

Returns

The maximum number of primitives that are used inside the shells.

nuclei()

template<typename _Shell >

std::vector< Nucleus > GQCP::ShellSet< _Shell >::nuclei ( ) const

inline

Returns

An ordered vector of the unique nuclei in this shell set.

numberOfBasisFunctions()

template<typename _Shell >

size_t GQCP::ShellSet< _Shell >::numberOfBasisFunctions ( ) const

inline

Returns

The number of basis functions in this shell set.

numberOfShells()

template<typename _Shell >

size_t GQCP::ShellSet< _Shell >::numberOfShells ( ) const

inline

Returns

The number of shells in this shell set.

unEmbedNormalizationFactorsOfPrimitives()

template<typename _Shell >

void GQCP::ShellSet< _Shell >::unEmbedNormalizationFactorsOfPrimitives ( )

inline

For every of the shells, unembed the normalization factor of every Gaussian primitive into its corresponding contraction coefficient. If this has already been done, this function has no effect.

Note

The normalization factor that is unembedded corresponds to the spherical (or axis-aligned Cartesian) GTO.

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

• /__w/GQCP/GQCP/gqcp/include/Basis/ScalarBasis/ShellSet.hpp