MADNESS 0.10.1
Public Member Functions | Public Attributes | List of all members
madness::CCPair Class Reference

#include <CCStructures.h>

Inheritance 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
 
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
 
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
 

Public Attributes

double bsh_eps
 
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 ( )
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]recordlistcontaining 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< Archive >::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, name(), madness::stringify(), and type.

Referenced by info(), madness::CC2::initialize_pairs(), madness::CC2::iterate_pair(), load_pair(), name(), 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:
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