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 >:

Public Types
typedef Vphi_op_NS< opT, LDIM >	this_type

typedef CoeffTracker< T, NDIM >	ctT

typedef CoeffTracker< T, LDIM >	ctL

Public Member Functions
bool	randomize () const

	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)

std::pair< bool, coeffT >	operator() (const Key< NDIM > &key) const
	make and insert the coefficients into result's tree 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_values (const keyT &key) const
	return the values of the 2-particle potential More...

coeffT	make_sum_coeffs (const keyT &key) const
	make the sum coeffs for key More...

tensorT	make_childrens_sum_coeffs (const keyT &key) const
	make the sum coeffs for all children of key More...

this_type	make_child (const keyT &child) const

Future< this_type >	activate () 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)

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

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

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

const implT *	eri
	2-particle potential, must be on-demand 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

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

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

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

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

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 >::is_on_demand(), and madness::FunctionImpl< T, NDIM >::MADNESS_ASSERT().

Member Function Documentation

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

References madness::CoeffTracker< T, NDIM >::activate(), madness::WorldTaskQueue::add(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::forward_ctor(), madness::World::taskq, and madness::FunctionImpl< T, NDIM >::world.

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::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(), and madness::WorldObject< Derived >::task().

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

template<typename T, std::size_t NDIM>

template<typename opT, size_t LDIM>

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

inline

return the values of the 2-particle potential

Parameters

[in] key the key for which the values are requested

Returns: val_eri the values in full tensor form

References madness::FunctionImpl< T, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::fcube(), madness::FunctionImpl< T, NDIM >::get_functor(), and madness::FunctionImpl< T, NDIM >::is_on_demand().

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

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().

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, and madness::CoeffTracker< T, NDIM >::make_child().

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

template<typename T, std::size_t NDIM>

template<typename opT, size_t LDIM>

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

inline

make the sum coeffs for all children of key

References madness::FunctionImpl< T, NDIM >::assemble_coefficients(), madness::Key< NDIM >::break_apart(), madness::FunctionImpl< T, NDIM >::child_patch(), madness::CoeffTracker< T, NDIM >::coeff(), madness::FunctionImpl< T, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri_values(), madness::GenTensor< T >::full_tensor_copy(), madness::CoeffTracker< T, NDIM >::get_impl(), madness::outer(), and madness::FunctionImpl< T, NDIM >::unfilter().

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

template<typename T, std::size_t NDIM>

template<typename opT, size_t LDIM>

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

inline

make the sum coeffs for key

References madness::FunctionImpl< T, NDIM >::assemble_coefficients(), madness::Key< NDIM >::break_apart(), madness::CoeffTracker< T, NDIM >::coeff(), madness::FunctionImpl< T, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::eri_values(), madness::FunctionImpl< T, NDIM >::get_cdata(), madness::CoeffTracker< T, NDIM >::get_impl(), and madness::outer().

Referenced by madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::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

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

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 >::iav2.

Member Data Documentation

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 >::make_child().

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)

template<typename T, std::size_t NDIM>

template<typename opT, size_t LDIM>

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

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)

template<typename T, std::size_t NDIM>

template<typename opT, size_t LDIM>

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

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 >::serialize().

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

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

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

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation

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