madness::CCPairFunction< T, NDIM > Class Template Reference

a 6D function, either in full or low rank form, possibly including an 2-particle function More...

#include <ccpairfunction.h>

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

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

Public Types
using	pureT = Function< T, NDIM >

Public Member Functions
	CCPairFunction ()=default
	empty ctor More...
	CCPairFunction (const CCPairFunction &other)=default
	copy ctor – shallow More...
	CCPairFunction (const Function< T, LDIM > &f1, const Function< T, LDIM > &f2)
	takes a deep copy of the argument functions More...
	CCPairFunction (const Function< T, NDIM > &ket)
	takes a shallow copy of the argument function More...
	CCPairFunction (const std::pair< std::vector< Function< T, LDIM >>, std::vector< Function< T, LDIM >>> &f)
	takes a deep copy of the argument functions More...
	CCPairFunction (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op_, const CCFunction< T, LDIM > &f1, const CCFunction< T, LDIM > &f2)
	takes a deep copy of the argument functions More...
	CCPairFunction (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op_, const Function< T, LDIM > &f1, const Function< T, LDIM > &f2)
	takes a deep copy of the argument functions More...
	CCPairFunction (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op_, const Function< T, NDIM > &ket)
	takes a shallow copy of the argument function More...
	CCPairFunction (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op_, const std::vector< Function< T, LDIM >> &f1, const std::vector< Function< T, LDIM >> &f2)
	takes a deep copy of the argument functions More...
	CCPairFunction (const std::vector< Function< T, LDIM >> &f1, const std::vector< Function< T, LDIM >> &f2)
	takes a deep copy of the argument functions More...
const std::pair< std::vector< Function< T, LDIM > >, std::vector< Function< T, LDIM > > >	assign_particles (const size_t particle) const
	small helper function that gives back (a,b) or (b,a) depending on the value of particle More...
void	convert_to_pure_no_op_inplace ()
	convert this into a pure hi-dim function More...
TwoBodyFunctionSeparatedComponent< T, NDIM > &	decomposed () const
Function< T, LDIM >	dirac_convolution (const CCFunction< T, LDIM > &x, const CCConvolutionOperator< T, LDIM > &op, const size_t particle) const
	result is: <x|op12|f>_particle More...
Function< T, LDIM >	dirac_convolution_decomposed (const CCFunction< T, LDIM > &x, const CCConvolutionOperator< T, LDIM > &op, const size_t particle) const
std::vector< Function< T, LDIM > >	get_a () const
std::vector< Function< T, LDIM > >	get_b () const
Function< T, NDIM > &	get_function ()
Function< T, NDIM > &	get_function () const
const CCConvolutionOperator< T, LDIM > &	get_operator () const
const std::shared_ptr< CCConvolutionOperator< T, LDIM > >	get_operator_ptr () const
std::vector< Function< T, LDIM > >	get_vector (const int i) const
bool	has_operator () const
void	info () const
double	inner_internal (const CCPairFunction &other, const Function< T, LDIM > &R2) const
	compute the inner product of this and other More...
CCPairFunction	invert_sign ()
bool	is_assigned () const
bool	is_convertible_to_pure_no_op () const
	can this be converted to a pure representation (depends on the operator, if present) More...
bool	is_decomposed () const
bool	is_decomposed_no_op () const
bool	is_op_decomposed () const
bool	is_op_pure () const
bool	is_pure () const
bool	is_pure_no_op () const
double	make_xy_u (const CCFunction< T, LDIM > &xx, const CCFunction< T, LDIM > &yy) const
CCPairFunction< T, NDIM > &	multiply_with_op_inplace (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op)
	multiplication with a 2-particle function More...
std::string	name (const bool transpose=false) const
Tensor< T >::scalar_type	norm2 () const
CCPairFunction &	operator() (const CCPairFunction &other)
	shallow assignment operator More...
CCPairFunction	operator* (const double fac) const
	scalar multiplication: f*fac More...
CCPairFunction	operator* (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op)
	multiplication with a 2-particle function More...
CCPairFunction &	operator*= (const double fac)
CCPairFunction	partial_inner (const CCPairFunction &other, const std::array< int, LDIM > &v1, const std::array< int, LDIM > &v2) const
Function< T, LDIM >	partial_inner (const Function< T, LDIM > &f, const std::array< int, LDIM > &v1, const std::array< int, LDIM > &v2) const
void	print_size (const std::string name1="") const
	print the size of the functions More...
Function< T, LDIM >	project_out (const CCFunction< T, LDIM > &f, const size_t particle) const
Function< T, LDIM >	project_out_decomposed (const Function< T, LDIM > &f, const size_t particle) const
Function< T, LDIM >	project_out_op_decomposed (const CCFunction< T, LDIM > &f, const size_t particle) const
TwoBodyFunctionPureComponent< T, NDIM > &	pure () const
void	reset_operator (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op)
CCPairFunction	swap_particles () const
CCPairFunction	to_pure () const
	out-of-place conversion to pure function More...
World &	world () const

Static Public Member Functions
static std::vector< CCPairFunction< T, NDIM > >	apply (const ProjectorBase &P, const std::vector< CCPairFunction< T, NDIM >> &argument)
static std::vector< CCPairFunction< T, NDIM > >	apply (const SeparatedConvolution< T, NDIM > &G, const CCPairFunction< T, NDIM > &argument)
static std::vector< CCPairFunction< T, NDIM > >	apply (const SeparatedConvolution< T, NDIM > &G, const std::vector< CCPairFunction< T, NDIM >> &argument)
static bool	is_collected (const std::vector< CCPairFunction< T, NDIM >> &other)

Public Attributes
std::shared_ptr< TwoBodyFunctionComponentBase >	component
	the 3 types of 6D-function that occur in the CC potential which coupled doubles to singles More...

Static Public Attributes
static constexpr std::size_t	LDIM =NDIM/2

Private Member Functions
std::vector< CCPairFunction >	consolidate (const std::vector< CCPairFunction > &other, const std::vector< std::string > &options, const std::vector< Vector< double, LDIM >> &centers) const

Static Private Member Functions
static std::vector< CCPairFunction >	collect_same_types (const std::vector< CCPairFunction > &other)
	collect all terms with of similiar type: pure, op_pure, decomposed, op_decomposed More...
static std::vector< CCPairFunction >	dec_to_pure (const std::vector< CCPairFunction > &other)
	turn decomposed functions without operator into pure functions without operators More...
static std::vector< CCPairFunction >	op_dec_to_dec (const std::vector< CCPairFunction > &other, const std::vector< Vector< double, LDIM >> &centers)
	turn decomposed functions with operator into decomposed functions using LowRankFunction More...
static std::vector< CCPairFunction >	op_dec_to_pure (const std::vector< CCPairFunction > &other)
	turn decomposed functions with operator into pure functions without operators More...
static std::vector< CCPairFunction >	op_pure_to_pure (const std::vector< CCPairFunction > &other)
	turn pure functions with operator into pure functions without operators More...
static std::vector< CCPairFunction >	remove_linearly_dependent_terms (const std::vector< CCPairFunction > &other, double thresh=-1.0)
	remove linear dependent terms in the low-rank parts More...

Friends
std::vector< CCPairFunction >	consolidate (const std::vector< CCPairFunction > &other, const std::vector< std::string > options=std::vector< std::string >(), const std::vector< Vector< double, LDIM >> centers=std::vector< Vector< double, LDIM >>())
	collect the terms into a compact format More...
CCPairFunction	copy (const CCPairFunction &other)
	deep copy More...
hashT	hash_value (const CCPairFunction &f)
double	inner (const CCPairFunction &a, const CCPairFunction &b)
double	inner (const CCPairFunction &a, const CCPairFunction &b, const Function< T, LDIM > &R2)
double	inner (const std::vector< CCPairFunction > &va, const std::vector< CCPairFunction > &vb, const Function< T, LDIM > R2=Function< T, LDIM >())
CCPairFunction< T, NDIM >	multiply (const CCPairFunction< T, NDIM > &other, const Function< T, LDIM > &f, const std::array< int, LDIM > &v1)
	multiply CCPairFunction with a 3D function of one of the two particles More...
std::vector< CCPairFunction >	multiply (const std::vector< CCPairFunction > &other, const Function< T, LDIM > f, const std::array< int, LDIM > &v1)
CCPairFunction	operator* (const double fac, const CCPairFunction &f)
	scalar multiplication: fac*f More...
CCPairFunction	operator* (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op, const CCPairFunction &f)
	multiplication with a 2-particle function More...
std::vector< CCPairFunction >	operator* (const std::shared_ptr< CCConvolutionOperator< T, LDIM >> op, const std::vector< CCPairFunction > &f)
	multiplication with a 2-particle function More...
std::vector< CCPairFunction >	swap_particles (const std::vector< CCPairFunction > &argument)

Detailed Description

template<typename T = double, std::size_t NDIM = 6>
class madness::CCPairFunction< T, NDIM >

a 6D function, either in full or low rank form, possibly including an 2-particle function

Helper structure for the coupling potential of CC Singles and Doubles because of the regularization of the CC-Wavefunction (for CC2: |tauij> = |uij> + Qt12*f12*|titj>) we have 6D-functions in std format |u> : type==pure_ we have 6D-functions in separated format: type==decomposed_ (e.g O1*f12*|titj> = |xy> with x=|k> and y=<k|f12|ti>*|tj>) we have 6D-function like f12|xy> which are not needed to be represented on the 6D MRA-Grid, type==op_decomposed_ functionality

• ctor
• assignment
• add
• scalar multiplication
• inner
• inner_partial
• swap_particles
• apply
• apply_partial (i.e. exchange)
• serialize
• callapse_to_pure (excl g!)
• mul_partial the function is stored as
  • pure: full rank form, 6D
  • op_pure: full rank form, 6D with an 2-particle function f(1,2) |u>
  • decomposed: sum of two vectors of 3D functions \sum_i |a_i(1) b_i(2)>
  • op_decomposed: as above, with an 2-particle function: f(1,2) \sum_i |a_i b_i>

Member Typedef Documentation

pureT

template<typename T = double, std::size_t NDIM = 6>

using madness::CCPairFunction< T, NDIM >::pureT = Function<T,NDIM>

Constructor & Destructor Documentation

CCPairFunction() [1/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( )

default

empty ctor

CCPairFunction() [2/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const Function< T, NDIM > &  ket )

inlineexplicit

takes a shallow copy of the argument function

References madness::CCPairFunction< T, NDIM >::component.

CCPairFunction() [3/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op_, const Function< T, NDIM > &  ket  )

inlineexplicit

takes a shallow copy of the argument function

References madness::CCPairFunction< T, NDIM >::component.

CCPairFunction() [4/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const std::vector< Function< T, LDIM >> &  f1, const std::vector< Function< T, LDIM >> &  f2  )

inlineexplicit

takes a deep copy of the argument functions

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::copy, f1, f2, and madness::CCPairFunction< T, NDIM >::world().

CCPairFunction() [5/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const Function< T, LDIM > &  f1, const Function< T, LDIM > &  f2  )

inlineexplicit

takes a deep copy of the argument functions

References f1.

CCPairFunction() [6/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const std::pair< std::vector< Function< T, LDIM >>, std::vector< Function< T, LDIM >>> &  f )

inlineexplicit

takes a deep copy of the argument functions

CCPairFunction() [7/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op_, const CCFunction< T, LDIM > &  f1, const CCFunction< T, LDIM > &  f2  )

inlineexplicit

takes a deep copy of the argument functions

References f1.

CCPairFunction() [8/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op_, const std::vector< Function< T, LDIM >> &  f1, const std::vector< Function< T, LDIM >> &  f2  )

inlineexplicit

takes a deep copy of the argument functions

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::copy, f1, f2, and madness::CCPairFunction< T, NDIM >::world().

CCPairFunction() [9/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op_, const Function< T, LDIM > &  f1, const Function< T, LDIM > &  f2  )

inlineexplicit

takes a deep copy of the argument functions

References f1.

CCPairFunction() [10/10]

template<typename T = double, std::size_t NDIM = 6>

madness::CCPairFunction< T, NDIM >::CCPairFunction ( const CCPairFunction< T, NDIM > &  other )

default

copy ctor – shallow

Member Function Documentation

apply() [1/3]

template<typename T , std::size_t NDIM>

std::vector< CCPairFunction< T, NDIM > > madness::CCPairFunction< T, NDIM >::apply ( const ProjectorBase &  P, const std::vector< CCPairFunction< T, NDIM >> &  argument  )

static

References a, madness::apply(), b, MADNESS_CHECK, MADNESS_CHECK_THROW, MADNESS_EXCEPTION, op(), P, Q(), madness::Q2(), madness::ProjectorBase::set_particle(), madness::QProjector< T, NDIM >::set_particle(), madness::swap(), and madness::truncate().

Referenced by madness::apply().

apply() [2/3]

template<typename T = double, std::size_t NDIM = 6>

static std::vector<CCPairFunction<T,NDIM> > madness::CCPairFunction< T, NDIM >::apply ( const SeparatedConvolution< T, NDIM > &  G, const CCPairFunction< T, NDIM > &  argument  )

static

apply() [3/3]

template<typename T = double, std::size_t NDIM = 6>

static std::vector<CCPairFunction<T,NDIM> > madness::CCPairFunction< T, NDIM >::apply ( const SeparatedConvolution< T, NDIM > &  G, const std::vector< CCPairFunction< T, NDIM >> &  argument  )

static

assign_particles()

template<typename T , std::size_t NDIM>

const std::pair< std::vector< Function< T, CCPairFunction< T, NDIM >::LDIM > >, std::vector< Function< T, CCPairFunction< T, NDIM >::LDIM > > > madness::CCPairFunction< T, NDIM >::assign_particles

(

const size_t

particle

)

const

small helper function that gives back (a,b) or (b,a) depending on the value of particle

References MADNESS_EXCEPTION.

collect_same_types()

template<typename T = double, std::size_t NDIM = 6>

std::vector< CCPairFunction< T, NDIM > > madness::CCPairFunction< T, NDIM >::collect_same_types ( const std::vector< CCPairFunction< T, NDIM > > &  other )

staticprivate

collect all terms with of similiar type: pure, op_pure, decomposed, op_decomposed

vector includes OT_ONE, meaning no operator

References madness::append(), c, madness::copy(), madness::is_collected(), MADNESS_CHECK_THROW, op(), madness::OT_ONE, madness::OT_SIZE, and madness::transform_reconstructed().

consolidate()

template<typename T = double, std::size_t NDIM = 6>

std::vector<CCPairFunction> madness::CCPairFunction< T, NDIM >::consolidate ( const std::vector< CCPairFunction< T, NDIM > > &  other, const std::vector< std::string > &  options, const std::vector< Vector< double, LDIM >> &  centers  ) const

private

convert_to_pure_no_op_inplace()

template<typename T , std::size_t NDIM>

void madness::CCPairFunction< T, NDIM >::convert_to_pure_no_op_inplace

convert this into a pure hi-dim function

References madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), MADNESS_EXCEPTION, madness::CompositeFactory< T, NDIM, MDIM >::particle1(), madness::CompositeFactory< T, NDIM, MDIM >::particle2(), and madness::Function< T, NDIM >::truncate().

Referenced by madness::CCPairFunction< T, NDIM >::dec_to_pure(), madness::CCPairFunction< T, NDIM >::op_dec_to_pure(), test_partial_inner_6d(), and test_transformations().

dec_to_pure()

template<typename T = double, std::size_t NDIM = 6>

std::vector< CCPairFunction< T, NDIM > > madness::CCPairFunction< T, NDIM >::dec_to_pure ( const std::vector< CCPairFunction< T, NDIM > > &  other )

staticprivate

turn decomposed functions without operator into pure functions without operators

turn decomposed functions with operator into pure functions

References c, madness::CCPairFunction< T, NDIM >::convert_to_pure_no_op_inplace(), and madness::copy().

decomposed()

template<typename T = double, std::size_t NDIM = 6>

TwoBodyFunctionSeparatedComponent<T,NDIM>& madness::CCPairFunction< T, NDIM >::decomposed ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component, and MADNESS_EXCEPTION.

Referenced by madness::CCPairFunction< T, NDIM >::get_a(), madness::CCPairFunction< T, NDIM >::get_b(), madness::CCPairFunction< T, NDIM >::get_operator(), madness::CCPairFunction< T, NDIM >::get_operator_ptr(), madness::CCPairFunction< T, NDIM >::get_vector(), madness::CCPairFunction< T, NDIM >::operator*=(), and madness::CCPairFunction< T, NDIM >::reset_operator().

dirac_convolution()

template<typename T = double, std::size_t NDIM = 6>

Function< T, CCPairFunction< T, NDIM >::LDIM > madness::CCPairFunction< T, NDIM >::dirac_convolution	(	const CCFunction< T, LDIM > &	x,
		const CCConvolutionOperator< T, LDIM > &	op,
		const size_t	particle
	)		const

result is: <x|op12|f>_particle

Parameters

[in]	x	a 3D-CC_function
[in]	op	a CC_convoltion_operator which is currently either f12 or g12
[in]	particle	the particle on which the operation acts (can be 1 or 2)
[out]	the	operator is applied and afterwards a convolution with the delta function makes a 3D-function: <x|op|u>_particle

References MADNESS_EXCEPTION, and op().

dirac_convolution_decomposed()

template<typename T , std::size_t NDIM>

Function< T, CCPairFunction< T, NDIM >::LDIM > madness::CCPairFunction< T, NDIM >::dirac_convolution_decomposed	(	const CCFunction< T, LDIM > &	x,
		const CCConvolutionOperator< T, LDIM > &	op,
		const size_t	particle
	)		const

Parameters

[in]	x	a 3D-CC_function
[in]	op	a CC_convoltion_operator which is currently either f12 or g12
[in]	particle	the particle on which the operation acts (can be 1 or 2)
[out]	the	operator is applied and afterwards a convolution with the delta function makes a 3D-function: <x|op|u>_particle in this case u=|ab> and the result is <x|op|u>_1 = <x|op|a>*|b> for particle==1

References madness::f, madness::CCFunction< T, NDIM >::function, madness::mul(), and op().

get_a()

template<typename T = double, std::size_t NDIM = 6>

std::vector<Function<T,LDIM> > madness::CCPairFunction< T, NDIM >::get_a ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::decomposed(), and MADNESS_CHECK.

Referenced by madness::apply(), madness::CCPairFunction< T, NDIM >::print_size(), and test_scalar_multiplication().

get_b()

template<typename T = double, std::size_t NDIM = 6>

std::vector<Function<T,LDIM> > madness::CCPairFunction< T, NDIM >::get_b ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::decomposed(), and MADNESS_CHECK.

Referenced by madness::apply(), madness::CCPairFunction< T, NDIM >::print_size(), and test_scalar_multiplication().

get_function() [1/2]

template<typename T = double, std::size_t NDIM = 6>

Function<T,NDIM>& madness::CCPairFunction< T, NDIM >::get_function ( )

inline

References madness::CCPairFunction< T, NDIM >::component, MADNESS_CHECK, and madness::CCPairFunction< T, NDIM >::pure().

Referenced by madness::apply(), and test_swap_particles().

get_function() [2/2]

template<typename T = double, std::size_t NDIM = 6>

Function<T,NDIM>& madness::CCPairFunction< T, NDIM >::get_function ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component, MADNESS_CHECK, and madness::CCPairFunction< T, NDIM >::pure().

get_operator()

template<typename T = double, std::size_t NDIM = 6>

const CCConvolutionOperator<T,LDIM>& madness::CCPairFunction< T, NDIM >::get_operator ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::decomposed(), madness::CCPairFunction< T, NDIM >::is_decomposed(), madness::CCPairFunction< T, NDIM >::is_pure(), MADNESS_CHECK, MADNESS_EXCEPTION, and madness::CCPairFunction< T, NDIM >::pure().

get_operator_ptr()

template<typename T = double, std::size_t NDIM = 6>

const std::shared_ptr<CCConvolutionOperator<T,LDIM> > madness::CCPairFunction< T, NDIM >::get_operator_ptr ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::decomposed(), madness::CCPairFunction< T, NDIM >::is_decomposed(), madness::CCPairFunction< T, NDIM >::is_pure(), MADNESS_CHECK, MADNESS_EXCEPTION, and madness::CCPairFunction< T, NDIM >::pure().

get_vector()

template<typename T = double, std::size_t NDIM = 6>

std::vector<Function<T,LDIM> > madness::CCPairFunction< T, NDIM >::get_vector ( const int  i ) const

inline

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::decomposed(), and MADNESS_CHECK.

has_operator()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::has_operator ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component.

Referenced by madness::CCPairFunction< T, NDIM >::is_op_pure(), and madness::CCPairFunction< T, NDIM >::is_pure_no_op().

info()

template<typename T = double, std::size_t NDIM = 6>

void madness::CCPairFunction< T, NDIM >::info ( ) const

inline

References madness::CCPairFunction< T, NDIM >::print_size().

inner_internal()

template<typename T , std::size_t NDIM>

double madness::CCPairFunction< T, NDIM >::inner_internal	(	const CCPairFunction< T, NDIM > &	other,
		const Function< T, LDIM > &	R2
	)		const

compute the inner product of this and other

there are 4 possible components: pure/decomposed with and without operator, gives us 16 pair combinations..

References a, a1, a2, aa, b, madness::copy(), f1, f2, madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::inner(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), MADNESS_ASSERT, MADNESS_EXCEPTION, madness::matrix_inner(), op(), madness::CompositeFactory< T, NDIM, MDIM >::particle1(), madness::CompositeFactory< T, NDIM, MDIM >::particle2(), R2, and madness::truncate().

Referenced by madness::CCPairFunction< T, NDIM >::norm2().

invert_sign()

template<typename T , std::size_t NDIM>

madness::CCPairFunction< T, NDIM > madness::CCPairFunction< T, NDIM >::invert_sign

make a deep copy and invert the sign deep copy necessary otherwise: shallow copy errors

is_assigned()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::is_assigned ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component.

is_collected()

template<typename T , std::size_t NDIM>

bool madness::CCPairFunction< T, NDIM >::is_collected ( const std::vector< CCPairFunction< T, NDIM >> &  other )

static

References c.

Referenced by madness::is_collected().

is_convertible_to_pure_no_op()

template<typename T , std::size_t NDIM>

bool madness::CCPairFunction< T, NDIM >::is_convertible_to_pure_no_op

can this be converted to a pure representation (depends on the operator, if present)

References madness::OT_F12, madness::OT_SLATER, and madness::type().

Referenced by test_transformations().

is_decomposed()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::is_decomposed ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component.

Referenced by madness::CCPairFunction< T, NDIM >::get_operator(), madness::CCPairFunction< T, NDIM >::get_operator_ptr(), madness::CCPairFunction< T, NDIM >::reset_operator(), and test_constructor().

is_decomposed_no_op()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::is_decomposed_no_op ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component.

Referenced by madness::apply().

is_op_decomposed()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::is_op_decomposed ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component.

Referenced by test_constructor(), and test_transformations().

is_op_pure()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::is_op_pure ( ) const

inline

References madness::CCPairFunction< T, NDIM >::has_operator(), and madness::CCPairFunction< T, NDIM >::is_pure().

Referenced by madness::CCPairFunction< T, NDIM >::norm2(), and test_transformations().

is_pure()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::is_pure ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component.

Referenced by madness::apply(), madness::CCPairFunction< T, NDIM >::get_operator(), madness::CCPairFunction< T, NDIM >::get_operator_ptr(), madness::CCPairFunction< T, NDIM >::is_op_pure(), madness::CCPairFunction< T, NDIM >::is_pure_no_op(), madness::CCPairFunction< T, NDIM >::reset_operator(), test_constructor(), and test_transformations().

is_pure_no_op()

template<typename T = double, std::size_t NDIM = 6>

bool madness::CCPairFunction< T, NDIM >::is_pure_no_op ( ) const

inline

References madness::CCPairFunction< T, NDIM >::has_operator(), and madness::CCPairFunction< T, NDIM >::is_pure().

Referenced by madness::CCPairFunction< T, NDIM >::norm2(), and test_transformations().

make_xy_u()

template<typename T , std::size_t NDIM>

double madness::CCPairFunction< T, NDIM >::make_xy_u	(	const CCFunction< T, LDIM > &	xx,
		const CCFunction< T, LDIM > &	yy
	)		const

References madness::copy(), madness::CCFunction< T, NDIM >::function, ij(), madness::inner(), op(), madness::CompositeFactory< T, NDIM, MDIM >::particle1(), madness::CompositeFactory< T, NDIM, MDIM >::particle2(), and T().

multiply_with_op_inplace()

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction< T, NDIM > & madness::CCPairFunction< T, NDIM >::multiply_with_op_inplace

(

const std::shared_ptr< CCConvolutionOperator< T, LDIM >>

op

)

multiplication with a 2-particle function

References op().

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

name()

template<typename T = double, std::size_t NDIM = 6>

std::string madness::CCPairFunction< T, NDIM >::name ( const bool  transpose = false ) const

inline

References madness::CCPairFunction< T, NDIM >::component, and madness::transpose().

Referenced by madness::apply(), madness::CCPairFunction< T, NDIM >::norm2(), madness::CCPairFunction< T, NDIM >::print_size(), and test_partial_inner_6d().

norm2()

template<typename T = double, std::size_t NDIM = 6>

Tensor<T>::scalar_type madness::CCPairFunction< T, NDIM >::norm2 ( ) const

inline

References std::abs(), madness::CCPairFunction< T, NDIM >::component, madness::imag(), madness::CCPairFunction< T, NDIM >::inner, madness::CCPairFunction< T, NDIM >::inner_internal(), madness::CCPairFunction< T, NDIM >::is_op_pure(), madness::CCPairFunction< T, NDIM >::is_pure_no_op(), MADNESS_EXCEPTION, max, madness::CCPairFunction< T, NDIM >::name(), madness::print(), madness::CCPairFunction< T, NDIM >::pure(), R2, and madness::real().

Referenced by madness::CCPairFunction< T, NDIM >::print_size().

op_dec_to_dec()

template<typename T = double, std::size_t NDIM = 6>

std::vector< CCPairFunction< T, NDIM > > madness::CCPairFunction< T, NDIM >::op_dec_to_dec ( const std::vector< CCPairFunction< T, NDIM > > &  other, const std::vector< Vector< double, LDIM >> &  centers  )

staticprivate

turn decomposed functions with operator into decomposed functions using LowRankFunction

References c, madness::LowRankFunction< T, NDIM, LDIM >::get_g(), madness::LowRankFunction< T, NDIM, LDIM >::get_h(), madness::LowRankFunction< T, NDIM, LDIM >::optimize(), madness::print(), and madness::QCCalculationParametersBase::set_derived_value().

op_dec_to_pure()

template<typename T = double, std::size_t NDIM = 6>

std::vector< CCPairFunction< T, NDIM > > madness::CCPairFunction< T, NDIM >::op_dec_to_pure ( const std::vector< CCPairFunction< T, NDIM > > &  other )

staticprivate

turn decomposed functions with operator into pure functions without operators

turn decomposed functions with operator into pure functions

References c, madness::CCPairFunction< T, NDIM >::convert_to_pure_no_op_inplace(), and madness::copy().

op_pure_to_pure()

template<typename T = double, std::size_t NDIM = 6>

std::vector< CCPairFunction< T, NDIM > > madness::CCPairFunction< T, NDIM >::op_pure_to_pure ( const std::vector< CCPairFunction< T, NDIM > > &  other )

staticprivate

turn pure functions with operator into pure functions without operators

References c, madness::Function< T, NDIM >::fill_tree(), madness::CompositeFactory< T, NDIM, MDIM >::g12(), madness::Function< T, NDIM >::is_initialized(), madness::CompositeFactory< T, NDIM, MDIM >::ket(), and madness::Function< T, NDIM >::truncate().

operator()()

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction& madness::CCPairFunction< T, NDIM >::operator() ( const CCPairFunction< T, NDIM > &  other )

inline

shallow assignment operator

References madness::CCPairFunction< T, NDIM >::component.

operator*() [1/2]

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction madness::CCPairFunction< T, NDIM >::operator* ( const double  fac ) const

inline

scalar multiplication: f*fac

References madness::CCPairFunction< T, NDIM >::copy.

operator*() [2/2]

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction madness::CCPairFunction< T, NDIM >::operator* ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op )

inline

multiplication with a 2-particle function

References madness::CCPairFunction< T, NDIM >::copy, madness::CCPairFunction< T, NDIM >::multiply_with_op_inplace(), and op().

operator*=()

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction& madness::CCPairFunction< T, NDIM >::operator*= ( const double  fac )

inline

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::decomposed(), and madness::CCPairFunction< T, NDIM >::pure().

partial_inner() [1/2]

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction madness::CCPairFunction< T, NDIM >::partial_inner	(	const CCPairFunction< T, NDIM > &	other,
		const std::array< int, LDIM > &	v1,
		const std::array< int, LDIM > &	v2
	)		const

partial_inner() [2/2]

template<typename T = double, std::size_t NDIM = 6>

Function<T,LDIM> madness::CCPairFunction< T, NDIM >::partial_inner	(	const Function< T, LDIM > &	f,
		const std::array< int, LDIM > &	v1,
		const std::array< int, LDIM > &	v2
	)		const

Referenced by madness::inner().

print_size()

template<typename T = double, std::size_t NDIM = 6>

void madness::CCPairFunction< T, NDIM >::print_size ( const std::string  name1 = "" ) const

inline

print the size of the functions

References bufsize, madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::get_a(), madness::CCPairFunction< T, NDIM >::get_b(), madness::CCPairFunction< T, NDIM >::name(), madness::detail::norm(), madness::CCPairFunction< T, NDIM >::norm2(), madness::norm2(), madness::print(), madness::wall_time(), and madness::CCPairFunction< T, NDIM >::world().

Referenced by madness::CCPairFunction< T, NDIM >::info().

project_out()

template<typename T , std::size_t NDIM>

Function< T, CCPairFunction< T, NDIM >::LDIM > madness::CCPairFunction< T, NDIM >::project_out	(	const CCFunction< T, LDIM > &	f,
		const size_t	particle
	)		const

Parameters

[in]	f	a 3D-CC_function
[in]	particle	the particle on which the operation acts
[out]	<f|u>_particle	(projection from 6D to 3D)

References madness::f, madness::Function< T, NDIM >::is_initialized(), MADNESS_ASSERT, MADNESS_EXCEPTION, and madness::Function< T, NDIM >::project_out().

project_out_decomposed()

template<typename T , std::size_t NDIM>

Function< T, CCPairFunction< T, NDIM >::LDIM > madness::CCPairFunction< T, NDIM >::project_out_decomposed	(	const Function< T, LDIM > &	f,
		const size_t	particle
	)		const

Parameters

[in]	f	a 3D-CC_function
[in]	particle	the particle on which the operation acts
[out]	<f|u>_particle	(projection from 6D to 3D) for the case that u=|ab> so <f|u>_particle = <f|a>*|b> if particle==1

References c, madness::f, and madness::inner().

project_out_op_decomposed()

template<typename T , std::size_t NDIM>

Function< T, CCPairFunction< T, NDIM >::LDIM > madness::CCPairFunction< T, NDIM >::project_out_op_decomposed	(	const CCFunction< T, LDIM > &	f,
		const size_t	particle
	)		const

Parameters

[in]	f	a 3D-CC_function
[in]	particle	the particle on which the operation acts
[out]	<f|u>_particle	(projection from 6D to 3D) for the case that u=op|xy> so <f|u>_particle = <f|op|x>*|y> if particle==1

References madness::f, MADNESS_EXCEPTION, madness::mul(), op(), and madness::sum().

pure()

template<typename T = double, std::size_t NDIM = 6>

TwoBodyFunctionPureComponent<T,NDIM>& madness::CCPairFunction< T, NDIM >::pure ( ) const

inline

References madness::CCPairFunction< T, NDIM >::component, and MADNESS_EXCEPTION.

Referenced by madness::CCPairFunction< T, NDIM >::get_function(), madness::CCPairFunction< T, NDIM >::get_operator(), madness::CCPairFunction< T, NDIM >::get_operator_ptr(), madness::CCPairFunction< T, NDIM >::norm2(), madness::CCPairFunction< T, NDIM >::operator*=(), madness::CCPairFunction< T, NDIM >::reset_operator(), and test_constructor().

remove_linearly_dependent_terms()

template<typename T = double, std::size_t NDIM = 6>

std::vector< CCPairFunction< T, NDIM > > madness::CCPairFunction< T, NDIM >::remove_linearly_dependent_terms ( const std::vector< CCPairFunction< T, NDIM > > &  other, double  thresh = -1.0  )

staticprivate

remove linear dependent terms in the low-rank parts

turn decomposed functions with operator into decomposed functions using LowRankFunction

References c, madness::LowRankFunction< T, NDIM, LDIM >::get_g(), madness::LowRankFunction< T, NDIM, LDIM >::get_h(), madness::FunctionDefaults< NDIM >::get_thresh(), MADNESS_EXCEPTION, madness::LowRankFunction< T, NDIM, LDIM >::reorthonormalize(), and thresh.

reset_operator()

template<typename T = double, std::size_t NDIM = 6>

void madness::CCPairFunction< T, NDIM >::reset_operator ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op )

inline

References madness::CCPairFunction< T, NDIM >::component, madness::CCPairFunction< T, NDIM >::decomposed(), madness::CCPairFunction< T, NDIM >::is_decomposed(), madness::CCPairFunction< T, NDIM >::is_pure(), MADNESS_CHECK, MADNESS_EXCEPTION, op(), and madness::CCPairFunction< T, NDIM >::pure().

swap_particles()

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction madness::CCPairFunction< T, NDIM >::swap_particles ( ) const

inline

Parameters

[out]

particles

are interchanged, if the function was u(1,2) the result is u(2,1)

References madness::CCPairFunction< T, NDIM >::component, and madness::CCPairFunction< T, NDIM >::copy.

Referenced by madness::apply(), and test_swap_particles().

to_pure()

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction madness::CCPairFunction< T, NDIM >::to_pure ( ) const

inline

out-of-place conversion to pure function

References madness::CCPairFunction< T, NDIM >::copy, and MADNESS_CHECK.

world()

template<typename T = double, std::size_t NDIM = 6>

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

inline

References madness::CCPairFunction< T, NDIM >::component, and MADNESS_CHECK.

Referenced by madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::apply(), and madness::CCPairFunction< T, NDIM >::print_size().

Friends And Related Function Documentation

consolidate

template<typename T = double, std::size_t NDIM = 6>

std::vector<CCPairFunction> consolidate ( const std::vector< CCPairFunction< T, NDIM > > &  other, const std::vector< std::string >  options = std::vector<std::string>(), const std::vector< Vector< double, LDIM >>  centers = std::vector<Vector<double,LDIM>>()  )

friend

collect the terms into a compact format

Parameters

[in]	other	a vector of CCPairFunctions
[in]	options	a vector of strings which can be "one_term", "op_pure_to_pure", "svd"
[in]	centers	a vector of 3D-vectors which are the centers of the grid for low-rank functions TODO: implement a function for removing linearly dependent terms without orthonormalization

copy

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction copy ( const CCPairFunction< T, NDIM > &  other )

friend

deep copy

Referenced by madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::operator*(), madness::CCPairFunction< T, NDIM >::swap_particles(), and madness::CCPairFunction< T, NDIM >::to_pure().

hash_value

template<typename T = double, std::size_t NDIM = 6>

hashT hash_value ( const CCPairFunction< T, NDIM > &  f )

friend

inner [1/3]

template<typename T = double, std::size_t NDIM = 6>

double inner ( const CCPairFunction< T, NDIM > &  a, const CCPairFunction< T, NDIM > &  b  )

friend

inner [2/3]

template<typename T = double, std::size_t NDIM = 6>

double inner ( const CCPairFunction< T, NDIM > &  a, const CCPairFunction< T, NDIM > &  b, const Function< T, LDIM > &  R2  )

friend

Referenced by madness::CCPairFunction< T, NDIM >::norm2().

inner [3/3]

template<typename T = double, std::size_t NDIM = 6>

double inner ( const std::vector< CCPairFunction< T, NDIM > > &  va, const std::vector< CCPairFunction< T, NDIM > > &  vb, const Function< T, LDIM >  R2 = Function<T,LDIM>()  )

friend

multiply [1/2]

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction<T,NDIM> multiply ( const CCPairFunction< T, NDIM > &  other, const Function< T, LDIM > &  f, const std::array< int, LDIM > &  v1  )

friend

multiply CCPairFunction with a 3D function of one of the two particles

multiply [2/2]

template<typename T = double, std::size_t NDIM = 6>

std::vector<CCPairFunction> multiply ( const std::vector< CCPairFunction< T, NDIM > > &  other, const Function< T, LDIM >  f, const std::array< int, LDIM > &  v1  )

friend

operator* [1/3]

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction operator* ( const double  fac, const CCPairFunction< T, NDIM > &  f  )

friend

scalar multiplication: fac*f

operator* [2/3]

template<typename T = double, std::size_t NDIM = 6>

CCPairFunction operator* ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op, const CCPairFunction< T, NDIM > &  f  )

friend

multiplication with a 2-particle function

operator* [3/3]

template<typename T = double, std::size_t NDIM = 6>

std::vector<CCPairFunction> operator* ( const std::shared_ptr< CCConvolutionOperator< T, LDIM >>  op, const std::vector< CCPairFunction< T, NDIM > > &  f  )

friend

multiplication with a 2-particle function

swap_particles

template<typename T = double, std::size_t NDIM = 6>

std::vector<CCPairFunction> swap_particles ( const std::vector< CCPairFunction< T, NDIM > > &  argument )

friend

Member Data Documentation

component

template<typename T = double, std::size_t NDIM = 6>

std::shared_ptr<TwoBodyFunctionComponentBase> madness::CCPairFunction< T, NDIM >::component

the 3 types of 6D-function that occur in the CC potential which coupled doubles to singles

Referenced by madness::CCPairFunction< T, NDIM >::CCPairFunction(), madness::CCPairFunction< T, NDIM >::decomposed(), madness::CCPairFunction< T, NDIM >::get_a(), madness::CCPairFunction< T, NDIM >::get_b(), madness::CCPairFunction< T, NDIM >::get_function(), madness::CCPairFunction< T, NDIM >::get_operator(), madness::CCPairFunction< T, NDIM >::get_operator_ptr(), madness::CCPairFunction< T, NDIM >::get_vector(), madness::CCPairFunction< T, NDIM >::has_operator(), madness::CCPairFunction< T, NDIM >::is_assigned(), madness::CCPairFunction< T, NDIM >::is_decomposed(), madness::CCPairFunction< T, NDIM >::is_decomposed_no_op(), madness::CCPairFunction< T, NDIM >::is_op_decomposed(), madness::CCPairFunction< T, NDIM >::is_pure(), madness::CCPairFunction< T, NDIM >::name(), madness::CCPairFunction< T, NDIM >::norm2(), madness::CCPairFunction< T, NDIM >::operator()(), madness::CCPairFunction< T, NDIM >::operator*=(), madness::CCPairFunction< T, NDIM >::print_size(), madness::CCPairFunction< T, NDIM >::pure(), madness::CCPairFunction< T, NDIM >::reset_operator(), madness::CCPairFunction< T, NDIM >::swap_particles(), test_constructor(), and madness::CCPairFunction< T, NDIM >::world().

LDIM

template<typename T = double, std::size_t NDIM = 6>

constexpr std::size_t madness::CCPairFunction< T, NDIM >::LDIM =NDIM/2

staticconstexpr

---

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

• ccpairfunction.h
• ccpairfunction.cc