given a ket and the 1- and 2-electron potentials, construct the function V phi More...

#include <funcimpl.h>

Collaboration diagram for madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >:

[legend]

Public Types
typedef CoeffTracker< T, LDIM >	ctL

typedef CoeffTracker< T, NDIM >	ctT

typedef Vphi_op_NS< opT, LDIM >	this_type

Public Member Functions
	Vphi_op_NS ()

	Vphi_op_NS (implT result, const opT &leaf_op, const ctT &iaket, const ctL &iap1, const ctL &iap2, const ctL &iav1, const ctL &iav2, const implT eri)

void	accumulate_into_result (const Key< NDIM > &key, const coeffT &coeff) const

Future< this_type >	activate () const

double	compute_error_from_inaccurate_refinement (const keyT &key, const tensorT &ceri) const
	the error is computed from the d coefficients of the constituent functions More...

std::pair< bool, coeffT >	continue_recursion (const std::vector< bool > child_is_leaf, const tensorT &coeffs, const keyT &key) const
	loop over all children and either insert their sum coeffs or continue the recursion More...

tensorT	eri_coeffs (const keyT &key) const

this_type	forward_ctor (implT result1, const opT &leaf_op, const ctT &iaket1, const ctL &iap11, const ctL &iap21, const ctL &iav11, const ctL &iav21, const implT eri1)

bool	have_eri () const

bool	have_ket () const

bool	have_v1 () const

bool	have_v2 () const

this_type	make_child (const keyT &child) const

std::pair< coeffT, double >	make_sum_coeffs (const keyT &key) const
	make the sum coeffs for key More...

std::pair< bool, coeffT >	operator() (const Key< NDIM > &key) const
	make and insert the coefficients into result's tree More...

bool	randomize () const

template<typename Archive >
void	serialize (const Archive &ar)
	serialize this (needed for use in recursive_op) More...

Public Attributes
const implT *	eri
	2-particle potential, must be on-demand More...

ctT	iaket
	the ket of a pair function (exclusive with p1, p2) More...

ctL	iap1

ctL	iap2
	the particles 1 and 2 (exclusive with ket) More...

ctL	iav1

ctL	iav2
	potentials for particles 1 and 2 More...

opT	leaf_op
	deciding if a given FunctionNode will be a leaf node More...

implT *	result
	where to construct Vphi, no need to track parents More...

Detailed Description

template<typename T, std::size_t NDIM>
template<typename opT, size_t LDIM>
struct madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >

given a ket and the 1- and 2-electron potentials, construct the function V phi

small memory footstep version of Vphi_op: use the NS form to have information about parent and children to determine if a box is a leaf. This will require compression of the constituent functions, which will lead to more memory usage there, but will avoid oversampling of the result function.

Member Typedef Documentation

◆ ctL

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

typedef CoeffTracker<T,LDIM> madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::ctL

◆ ctT

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

typedef CoeffTracker<T,NDIM> madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::ctT

◆ this_type

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

typedef Vphi_op_NS<opT,LDIM> madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::this_type

Constructor & Destructor Documentation

◆ Vphi_op_NS() [1/2]

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::Vphi_op_NS ( )

inline

◆ Vphi_op_NS() [2/2]

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::Vphi_op_NS	(	implT *	result,
		const opT &	leaf_op,
		const ctT &	iaket,
		const ctL &	iap1,
		const ctL &	iap2,
		const ctL &	iav1,
		const ctL &	iav2,
		const implT *	eri
	)

inline

References madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri, madness::FunctionImpl< T, NDIM >::is_on_demand(), and madness::FunctionImpl< T, NDIM >::MADNESS_ASSERT().

Member Function Documentation

◆ accumulate_into_result()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

void madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::accumulate_into_result	(	const Key< NDIM > &	key,
		const coeffT &	coeff
	)		const

inline

References madness::FunctionNode< T, NDIM >::accumulate(), madness::FunctionImpl< T, NDIM >::get_coeffs(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::result, madness::FunctionImpl< T, NDIM >::targs, and madness::WorldContainer< keyT, valueT, hashfunT >::task().

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::operator()().

◆ activate()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

Future<this_type> madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate ( ) const

inline

◆ compute_error_from_inaccurate_refinement()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

double madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement	(	const keyT &	key,
		const tensorT &	ceri
	)		const

inline

the error is computed from the d coefficients of the constituent functions

the result is h_n = P_n(f g), computed as h_n \approx Pn(f_n g_n) its error is therefore h_n = (f g)_n = ((Pn(f) + Qn(f)) (Pn(g) + Qn(g)) = Pn(fn gn) + Qn(fn gn) + Pn(f) Qn(g) + Qn(f) Pn(g) + Qn(f) Pn(g) the first term is what we compute, the second term is estimated by tnorm (in another function), the third to last terms are estimated in this function by e.g.: Qn(f)Pn(g) < ||Qn(f)|| ||Pn(g)||

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs().

◆ continue_recursion()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

std::pair<bool,coeffT> madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::continue_recursion	(	const std::vector< bool >	child_is_leaf,
		const tensorT &	coeffs,
		const keyT &	key
	)		const

inline

loop over all children and either insert their sum coeffs or continue the recursion

Parameters

[in]	child_is_leaf	for each child: is it a leaf?
[in]	coeffs	coefficient tensor with 2^N sum coeffs (=unfiltered NS coeffs)
[in]	key	the key for the NS coeffs (=parent key of the children)

Returns: to avoid recursion outside this return: std::pair<is_leaf,coeff> = true,coeffT()

References madness::FunctionImpl< T, NDIM >::child_patch(), madness::FunctionImpl< T, NDIM >::coeffs, madness::copy(), madness::FunctionImpl< T, NDIM >::forward_traverse(), madness::FunctionImpl< T, NDIM >::get_coeffs(), madness::FunctionImpl< T, NDIM >::get_tensor_args(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child(), madness::WorldContainer< keyT, valueT, hashfunT >::owner(), p(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::result, and madness::WorldObject< Derived >::task().

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::operator()().

◆ eri_coeffs()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

tensorT madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri_coeffs ( const keyT & key ) const

inline

References madness::FunctionImpl< T, NDIM >::cdata, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri, madness::FunctionImpl< T, NDIM >::fcube(), madness::FunctionImpl< T, NDIM >::get_functor(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_eri(), madness::FunctionImpl< T, NDIM >::MADNESS_ASSERT(), PROFILE_BLOCK, and madness::FunctionImpl< T, NDIM >::values2coeffs().

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs().

◆ forward_ctor()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

this_type madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::forward_ctor	(	implT *	result1,
		const opT &	leaf_op,
		const ctT &	iaket1,
		const ctL &	iap11,
		const ctL &	iap21,
		const ctL &	iav11,
		const ctL &	iav21,
		const implT *	eri1
	)

inline

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate().

◆ have_eri()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

bool madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_eri ( ) const

inline

References madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri.

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri_coeffs(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs().

◆ have_ket()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

bool madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_ket ( ) const

inline

References madness::CoeffTracker< T, NDIM >::get_impl(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iaket.

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement().

◆ have_v1()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

bool madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_v1 ( ) const

inline

References madness::CoeffTracker< T, NDIM >::get_impl(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav1.

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs().

◆ have_v2()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

bool madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_v2 ( ) const

inline

References madness::CoeffTracker< T, NDIM >::get_impl(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav2.

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs().

◆ make_child()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

this_type madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child ( const keyT & child ) const

inline

References madness::Key< NDIM >::break_apart(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iaket, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iap1, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iap2, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav1, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav2, madness::CoeffTracker< T, NDIM >::make_child(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::result.

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::continue_recursion().

◆ make_sum_coeffs()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

std::pair<coeffT,double> madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs ( const keyT & key ) const

inline

make the sum coeffs for key

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::operator()().

◆ operator()()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

std::pair<bool,coeffT> madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::operator() ( const Key< NDIM > & key ) const

inline

make and insert the coefficients into result's tree

◆ randomize()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

bool madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::randomize ( ) const

inline

◆ serialize()

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

template<typename Archive >

void madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::serialize ( const Archive & ar )

inline

serialize this (needed for use in recursive_op)

References madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iaket, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iap1, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iap2, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav1, madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav2, and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::result.

Member Data Documentation

◆ eri

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

const implT* madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri

2-particle potential, must be on-demand

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::Vphi_op_NS(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri_coeffs(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_eri(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::serialize().

◆ iaket

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

ctT madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iaket

the ket of a pair function (exclusive with p1, p2)

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_ket(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::serialize().

◆ iap1

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

ctL madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iap1

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::serialize().

◆ iap2

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

ctL madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iap2

the particles 1 and 2 (exclusive with ket)

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::serialize().

◆ iav1

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

ctL madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav1

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_v1(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::serialize().

◆ iav2

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

ctL madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::iav2

potentials for particles 1 and 2

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::activate(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::have_v2(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_child(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::make_sum_coeffs(), and madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::serialize().

◆ leaf_op

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

opT madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::leaf_op

deciding if a given FunctionNode will be a leaf node

◆ result

template<typename T , std::size_t NDIM>

template<typename opT , size_t LDIM>

implT* madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::result

where to construct Vphi, no need to track parents

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

funcimpl.h

Public Types

Public Member Functions

Public Attributes

Detailed Description

template<typename T, std::size_t NDIM> template<typename opT, size_t LDIM> struct madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >

Member Typedef Documentation

◆ ctL

◆ ctT

◆ this_type

Constructor & Destructor Documentation

◆ Vphi_op_NS() [1/2]

◆ Vphi_op_NS() [2/2]

Member Function Documentation

◆ accumulate_into_result()

◆ activate()

◆ compute_error_from_inaccurate_refinement()

◆ continue_recursion()

◆ eri_coeffs()

◆ forward_ctor()

◆ have_eri()

◆ have_ket()

◆ have_v1()

◆ have_v2()

◆ make_child()

◆ make_sum_coeffs()

◆ operator()()

◆ randomize()

◆ serialize()

Member Data Documentation

◆ eri

◆ iaket

◆ iap1

◆ iap2

◆ iav1

◆ iav2

◆ leaf_op

◆ result

template<typename T, std::size_t NDIM>
template<typename opT, size_t LDIM>
struct madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >