madness::CCPair Class Reference

#include <CCStructures.h>

Inheritance diagram for madness::CCPair:

Collaboration diagram for madness::CCPair:

Public Member Functions
	CCPair ()=default
	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)
std::string	basename () const
	return the base name like "MP2_pair_u" or "CC2_pair_x"
void	cloud_load (World &world, const Cloud &cloud, Recordlist< Cloud::keyT > &recordlist)
	customized function to load this from the cloud
Recordlist< Cloud::keyT >	cloud_store (World &world, Cloud &cloud) const
	customized function to store this to the cloud
real_function_6d	function () const
	gives back the pure 6D part of the pair function
bool	function_exists () const
	check if the pair has a function assigned
hashT	hash () const
void	info () const
bool	load_pair (World &world, const bool verbose=false)
std::string	name () const
void	reconstruct () const
	reconstruct constant part and all functions
template<typename Archive >
void	serialize (const Archive &ar)
void	store_pair (World &world, const bool verbose=false)
void	update_u (const real_function_6d &u)
	updates the pure 6D part of the pair function
World &	world () const
	return the world of the function

Public Attributes
double	bsh_eps =1.0
real_function_6d	constant_part
	the constant part
CalcType	ctype
std::vector< CCPairFunction< double, 6 > >	functions
	the functions which belong to the pair
size_t	i
size_t	j
CCState	type

Constructor & Destructor Documentation

CCPair() [1/4]

madness::CCPair::CCPair ( )

default

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

basename()

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

inline

return the base name like "MP2_pair_u" or "CC2_pair_x"

References madness::assign_name(), ctype, madness::EXCITED_STATE, madness::GROUND_STATE, name(), and type.

Referenced by name().

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, madness::nonlinear_vector_solver(), type, v, and world().

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 NOTE only the 6d function and the constant part are stored in the cloud, not the 3d functions NOTE

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

function()

real_function_6d madness::CCPair::function ( ) const

inline

gives back the pure 6D part of the pair function

References functions, MADNESS_CHECK_THROW, and madness::nonlinear_vector_solver().

Referenced by madness::CCPairBuilder::complete_pair_with_low_rank_parts(), and world().

function_exists()

bool madness::CCPair::function_exists ( ) const

inline

check if the pair has a function assigned

References functions, and madness::nonlinear_vector_solver().

Referenced by world().

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(), j, and madness::nonlinear_vector_solver().

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, const bool  verbose = false  )

inline

References constant_part, madness::archive::BaseParallelArchive< Archive >::exists(), functions, madness::Function< T, NDIM >::is_initialized(), name(), madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::set_thresh(), and world().

name()

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

inline

References basename(), i, j, and madness::stringify().

Referenced by basename(), info(), madness::CC2::initialize_pairs(), load_pair(), and store_pair().

reconstruct()

void madness::CCPair::reconstruct ( ) const

inline

reconstruct constant part and all functions

References constant_part, madness::f, functions, madness::nonlinear_vector_solver(), and madness::Function< T, NDIM >::reconstruct().

Referenced by store_pair().

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, madness::nonlinear_vector_solver(), and type.

store_pair()

void madness::CCPair::store_pair ( World &  world, const bool  verbose = false  )

inline

References name(), madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), reconstruct(), and world().

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_CHECK_THROW, madness::nonlinear_vector_solver(), and u().

world()

World & madness::CCPair::world ( ) const

inline

return the world of the function

References function(), function_exists(), MADNESS_CHECK_THROW, and madness::Function< T, NDIM >::world().

Referenced by cloud_load(), cloud_store(), load_pair(), and store_pair().

Member Data Documentation

bsh_eps

double madness::CCPair::bsh_eps =1.0

Energy for the BSH Operator Ground State: e_i + e_j Excited State: e_i + e_j + omega default to positive value to make sure this is set somewhere

Referenced by cloud_load(), cloud_store(), madness::CC2::iterate_adc2_pairs(), serialize(), and madness::CC2::solve_cispd().

constant_part

real_function_6d madness::CCPair::constant_part

the constant part

Referenced by cloud_load(), cloud_store(), hash(), info(), load_pair(), reconstruct(), and serialize().

ctype

CalcType madness::CCPair::ctype

Referenced by basename(), cloud_load(), cloud_store(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), and serialize().

functions

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

the functions which belong to the pair

Referenced by cloud_load(), cloud_store(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), function(), function_exists(), info(), load_pair(), reconstruct(), serialize(), and update_u().

i

size_t madness::CCPair::i

Referenced by cloud_load(), cloud_store(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), hash(), name(), and serialize().

j

size_t madness::CCPair::j

Referenced by cloud_load(), cloud_store(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), hash(), name(), and serialize().

type

CCState madness::CCPair::type

Referenced by basename(), cloud_load(), cloud_store(), and serialize().

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

• CCStructures.h
• CCStructures.cc