a SO projector class More...

#include <projector.h>

Inheritance diagram for madness::StrongOrthogonalityProjector< T, NDIM >:

Collaboration diagram for madness::StrongOrthogonalityProjector< T, NDIM >:

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Public Member Functions
	StrongOrthogonalityProjector (World &world)
	default ctor

vecfuncT	bra1 () const
	return the orbital space for the bra of particle 1

vecfuncT	bra2 () const
	return the orbital space for the bra of particle 2

std::pair< std::vector< Function< T, NDIM > >, std::vector< Function< T, NDIM > > >	get_vectors_for_outer_product (const Function< T, 2 *NDIM > &f) const
	apply the projection parts of the strong orthogonality operator Q12 on a function f

vecfuncT	ket1 () const
	return the orbital space for the ket of particle 1

vecfuncT	ket2 () const
	return the orbital space for the ket of particle 2

template<typename argT >
argT	operator() (const argT &argument) const

Function< T, 2 *NDIM >	operator() (const Function< T, 2 *NDIM > &f) const
	apply the strong orthogonality operator Q12 on a function f

void	set_particle (const int p) override

void	set_spaces (const vecfuncT &bra1, const vecfuncT &ket1, const vecfuncT &bra2, const vecfuncT &ket2)
	set different spaces for the projectors for particle 1 and 2

void	set_spaces (const vecfuncT &p)
	set the same spaces for the projectors for particle 1 and 2

std::string	type () const override

Public Member Functions inherited from madness::ProjectorBase
virtual	~ProjectorBase ()

virtual int	get_particle () const

Private Types
typedef std::vector< Function< T, NDIM > >	vecfuncT

Private Attributes
std::vector< Function< T, NDIM > >	bra1_

std::vector< Function< T, NDIM > >	bra2_

std::vector< Function< T, NDIM > >	ket1_
	the spaces of the projector of particles 1 and 2

std::vector< Function< T, NDIM > >	ket2_

World &	world
	the world

Additional Inherited Members
Protected Attributes inherited from madness::ProjectorBase
int	particle =-1
	a projector might work only on a subset of dimensions, e.g. P(1) \| \psi(1,2) >

Detailed Description

template<typename T, std::size_t NDIM>
class madness::StrongOrthogonalityProjector< T, NDIM >

a SO projector class

The SO projector is defined as Q12 = (1-O1)(1-O2), O = \sum_i | i >< i | where O1 and O2 are projectors for electron 1 and 2 on the occupied space As a special case there might be a similarity transformed occupied space, resulting in different bras and kets

Member Typedef Documentation

◆ vecfuncT

template<typename T , std::size_t NDIM>

typedef std::vector<Function<T,NDIM> > madness::StrongOrthogonalityProjector< T, NDIM >::vecfuncT

private

Constructor & Destructor Documentation

◆ StrongOrthogonalityProjector()

template<typename T , std::size_t NDIM>

madness::StrongOrthogonalityProjector< T, NDIM >::StrongOrthogonalityProjector ( World & world )

inline

default ctor

Member Function Documentation

◆ bra1()

template<typename T , std::size_t NDIM>

vecfuncT madness::StrongOrthogonalityProjector< T, NDIM >::bra1 ( ) const

inline

return the orbital space for the bra of particle 1

References madness::StrongOrthogonalityProjector< T, NDIM >::bra1_.

Referenced by madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces().

◆ bra2()

template<typename T , std::size_t NDIM>

vecfuncT madness::StrongOrthogonalityProjector< T, NDIM >::bra2 ( ) const

inline

return the orbital space for the bra of particle 2

References madness::StrongOrthogonalityProjector< T, NDIM >::bra2_.

Referenced by madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces().

◆ get_vectors_for_outer_product()

template<typename T , std::size_t NDIM>

std::pair< std::vector< Function< T, NDIM > >, std::vector< Function< T, NDIM > > > madness::StrongOrthogonalityProjector< T, NDIM >::get_vectors_for_outer_product ( const Function< T, 2 *NDIM > & f ) const

inline

apply the projection parts of the strong orthogonality operator Q12 on a function f

The SO operator is defined as 1-O1-O2+O1O2, where O1 and O2 are projectors return the term -O1-O2+O1O2 only, such that Q12 f = 1 + outer(result.first,result.second)

References madness::append(), madness::StrongOrthogonalityProjector< T, NDIM >::bra1_, madness::StrongOrthogonalityProjector< T, NDIM >::bra2_, madness::change_tree_state(), madness::f, madness::WorldGopInterface::fence(), madness::World::gop, madness::inner(), k, madness::StrongOrthogonalityProjector< T, NDIM >::ket1_, madness::StrongOrthogonalityProjector< T, NDIM >::ket2_, madness::CompositeFactory< T, NDIM, MDIM >::particle1(), madness::CompositeFactory< T, NDIM, MDIM >::particle2(), madness::reconstruct(), madness::reconstructed, madness::transform(), madness::transpose(), and madness::StrongOrthogonalityProjector< T, NDIM >::world.

Referenced by madness::StrongOrthogonalityProjector< T, NDIM >::operator()().

◆ ket1()

template<typename T , std::size_t NDIM>

vecfuncT madness::StrongOrthogonalityProjector< T, NDIM >::ket1 ( ) const

inline

return the orbital space for the ket of particle 1

References madness::StrongOrthogonalityProjector< T, NDIM >::ket1_.

Referenced by madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces().

◆ ket2()

template<typename T , std::size_t NDIM>

vecfuncT madness::StrongOrthogonalityProjector< T, NDIM >::ket2 ( ) const

inline

return the orbital space for the ket of particle 2

References madness::StrongOrthogonalityProjector< T, NDIM >::ket2_.

Referenced by madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces().

◆ operator()() [1/2]

template<typename T , std::size_t NDIM>

template<typename argT >

argT madness::StrongOrthogonalityProjector< T, NDIM >::operator() ( const argT & argument ) const

inline

References madness::apply().

◆ operator()() [2/2]

template<typename T , std::size_t NDIM>

Function< T, 2 *NDIM > madness::StrongOrthogonalityProjector< T, NDIM >::operator() ( const Function< T, 2 *NDIM > & f ) const

inline

apply the strong orthogonality operator Q12 on a function f

notation of the equations follows J. Chem. Phys., vol. 139, no. 11, p. 114106, 2013.

References madness::copy(), madness::f, madness::FunctionDefaults< NDIM >::get_thresh(), madness::StrongOrthogonalityProjector< T, NDIM >::get_vectors_for_outer_product(), madness::hartree_product(), madness::FunctionDefaults< NDIM >::set_thresh(), thresh, and madness::Function< T, NDIM >::truncate().

◆ set_particle()

template<typename T , std::size_t NDIM>

void madness::StrongOrthogonalityProjector< T, NDIM >::set_particle ( const int p )

inlineoverridevirtual

Reimplemented from madness::ProjectorBase.

References MADNESS_EXCEPTION.

◆ set_spaces() [1/2]

template<typename T , std::size_t NDIM>

void madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces	(	const vecfuncT &	bra1,
		const vecfuncT &	ket1,
		const vecfuncT &	bra2,
		const vecfuncT &	ket2
	)

inline

set different spaces for the projectors for particle 1 and 2

the SO projector is Q12 = (1 - O1) (1 - O2) O1 = \sum_i | ket1_i >< bra1_i | O2 = \sum_i | ket2_i >< bra2_i | this case occurs for a similarity transformed Q12

References madness::StrongOrthogonalityProjector< T, NDIM >::bra1(), madness::StrongOrthogonalityProjector< T, NDIM >::bra1_, madness::StrongOrthogonalityProjector< T, NDIM >::bra2(), madness::StrongOrthogonalityProjector< T, NDIM >::bra2_, madness::StrongOrthogonalityProjector< T, NDIM >::ket1(), madness::StrongOrthogonalityProjector< T, NDIM >::ket1_, madness::StrongOrthogonalityProjector< T, NDIM >::ket2(), madness::StrongOrthogonalityProjector< T, NDIM >::ket2_, and MADNESS_CHECK_THROW.