MADNESS: madness::CCPair Class Reference

MADNESS 0.10.1

#include <CCStructures.h>

Inheritance diagram for madness::CCPair:

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Collaboration diagram for madness::CCPair:

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Public Member Functions
	CCPair ()

	CCPair (const CCPair &other)

	CCPair (const size_t ii, const size_t jj, const CCState t, const CalcType c)

	CCPair (const size_t ii, const size_t jj, const CCState t, const CalcType c, const std::vector< CCPairFunction< double, 6 >> &f)

void	cloud_load (World &world, const Cloud &cloud, Recordlist< Cloud::keyT > &recordlist)
	customized function to load this from the cloud More...

Recordlist< Cloud::keyT >	cloud_store (World &world, Cloud &cloud) const
	customized function to store this to the cloud More...

real_function_6d	function () const
	gives back the pure 6D part of the pair function More...

hashT	hash () const

void	info () const

bool	load_pair (World &world)

std::string	name () const

template<typename Archive >
void	serialize (const Archive &ar)

void	store_pair (World &world)

void	update_u (const real_function_6d &u)
	updates the pure 6D part of the pair function More...

Public Attributes
double	bsh_eps

real_function_6d	constant_part
	the constant part More...

CalcType	ctype

std::vector< CCPairFunction< double, 6 > >	functions
	the functions which belong to the pair More...

size_t	i

size_t	j

CCState	type

Constructor & Destructor Documentation

◆ CCPair() [1/4]

madness::CCPair::CCPair ( )

inline

◆ CCPair() [2/4]

madness::CCPair::CCPair	(	const size_t	ii,
		const size_t	jj,
		const CCState	t,
		const CalcType	c
	)

inline

◆ CCPair() [3/4]

madness::CCPair::CCPair	(	const size_t	ii,
		const size_t	jj,
		const CCState	t,
		const CalcType	c,
		const std::vector< CCPairFunction< double, 6 >> &	f
	)

inline

◆ CCPair() [4/4]

madness::CCPair::CCPair ( const CCPair & other )

inline

Member Function Documentation

◆ cloud_load()

void madness::CCPair::cloud_load	(	World &	world,
		const Cloud &	cloud,
		Recordlist< Cloud::keyT > &	recordlist
	)

inline

customized function to load this from the cloud

functions and constant_part can be very large and we want to split them and store them in different records

Parameters

[in,out] recordlist containing the keys of the member variables -> will be reduced by the keys which are used

References bsh_eps, madness::Function< T, NDIM >::clear(), constant_part, ctype, madness::Cloud::forward_load(), functions, i, j, type, and v.

◆ cloud_store()

Recordlist<Cloud::keyT> madness::CCPair::cloud_store	(	World &	world,
		Cloud &	cloud
	)		const

inline

customized function to store this to the cloud

functions and constant_part can be very large and we want to split them and store them in different records

References bsh_eps, constant_part, ctype, functions, i, madness::Function< T, NDIM >::is_initialized(), j, madness::Cloud::store(), type, and v.

◆ function()

real_function_6d madness::CCPair::function ( ) const

inline

gives back the pure 6D part of the pair function

References functions, and MADNESS_ASSERT.

Referenced by madness::CC2::iterate_pair(), madness::CC2::update_reg_residues_ex(), and madness::CC2::update_reg_residues_gs().

◆ hash()

hashT madness::CCPair::hash ( ) const

inline

References constant_part, madness::Function< T, NDIM >::get_impl(), madness::hash_combine(), madness::hash_value(), i, madness::Function< T, NDIM >::is_initialized(), and j.

◆ info()

void madness::CCPair::info ( ) const

References constant_part, functions, k, name(), madness::Function< T, NDIM >::print_size(), madness::print_size(), madness::World::rank(), and madness::Function< T, NDIM >::world().

◆ load_pair()

bool madness::CCPair::load_pair ( World & world )

inline

References constant_part, madness::archive::BaseParallelArchive< BinaryFstreamInputArchive >::exists(), functions, i, madness::Function< T, NDIM >::is_initialized(), j, name(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::set_thresh(), and madness::stringify().

◆ name()

std::string madness::CCPair::name ( ) const

inline

References madness::assign_name(), ctype, madness::EXCITED_STATE, madness::GROUND_STATE, i, j, madness::stringify(), and type.

Referenced by info(), madness::CC2::initialize_pairs(), madness::CC2::iterate_pair(), load_pair(), store_pair(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), madness::CC2::update_constant_part_cispd(), and madness::CC2::update_constant_part_lrcc2().

◆ serialize()

template<typename Archive >

void madness::CCPair::serialize ( const Archive & ar )

inline

References bsh_eps, constant_part, ctype, f1, madness::func(), functions, i, madness::Function< T, NDIM >::is_initialized(), j, and type.

◆ store_pair()

void madness::CCPair::store_pair ( World & world )

inline

References i, j, name(), madness::World::rank(), and madness::stringify().

◆ update_u()

void madness::CCPair::update_u ( const real_function_6d & u )

inline

updates the pure 6D part of the pair function

References functions, MADNESS_ASSERT, and u().

Referenced by madness::CC2::iterate_pair().

Member Data Documentation

◆ bsh_eps

double madness::CCPair::bsh_eps

Energy for the BSH Operator Ground State: e_i + e_j Excited State: e_i + e_j + omega

Referenced by cloud_load(), cloud_store(), madness::CC2::iterate_adc2_pairs(), madness::CC2::iterate_pair(), serialize(), madness::CC2::solve_cispd(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), madness::CC2::update_constant_part_cispd(), and madness::CC2::update_constant_part_lrcc2().

◆ constant_part

real_function_6d madness::CCPair::constant_part

the constant part

Referenced by cloud_load(), cloud_store(), hash(), info(), madness::CC2::initialize_pairs(), madness::CC2::iterate_pair(), load_pair(), serialize(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), madness::CC2::update_constant_part_cispd(), and madness::CC2::update_constant_part_lrcc2().

◆ ctype

CalcType madness::CCPair::ctype

Referenced by cloud_load(), cloud_store(), madness::CC2::iterate_pair(), name(), serialize(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), madness::CC2::update_constant_part_cispd(), and madness::CC2::update_constant_part_lrcc2().

◆ functions

std::vector<CCPairFunction<double,6> > madness::CCPair::functions

the functions which belong to the pair

Referenced by cloud_load(), cloud_store(), function(), info(), load_pair(), serialize(), madness::CC2::solve_cispd(), and update_u().

◆ i

size_t madness::CCPair::i

Referenced by cloud_load(), cloud_store(), hash(), madness::CC2::iterate_adc2_pairs(), load_pair(), name(), serialize(), madness::CC2::solve_cispd(), store_pair(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cispd(), madness::CC2::update_reg_residues_ex(), and madness::CC2::update_reg_residues_gs().

◆ j

size_t madness::CCPair::j

Referenced by cloud_load(), cloud_store(), hash(), madness::CC2::iterate_adc2_pairs(), load_pair(), name(), serialize(), madness::CC2::solve_cispd(), store_pair(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cispd(), madness::CC2::update_reg_residues_ex(), and madness::CC2::update_reg_residues_gs().

◆ type

CCState madness::CCPair::type

Referenced by cloud_load(), cloud_store(), madness::CC2::iterate_pair(), name(), serialize(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), and madness::CC2::update_constant_part_cispd().

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