MADNESS 0.10.1
Public Member Functions | Public Attributes | Private Member Functions | Private Attributes | Friends | List of all members
madness::CCIntermediatePotentials Struct Reference

little helper structure which manages the stored singles potentials More...

#include <CCStructures.h>

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Public Member Functions

 CCIntermediatePotentials ()=default
 CCIntermediatePotentials (const CCIntermediatePotentials &other)=default
 CCIntermediatePotentials (const CCParameters &p)
void clear_all ()
 deltes all stored potentials
void clear_response ()
 clears only potentials of the response
void cloud_load (World &world, const Cloud &cloud, Recordlist< Cloud::keyT > &recordlist)
Recordlist< Cloud::keyT > cloud_store (World &world, Cloud &cloud) const
vector_real_function_3d get_potential (const PotentialType &ptype, const FuncType &ftype, const bool throw_if_empty) const
 return a vector of the intermediate potentials
void insert (const vector_real_function_3d &potential, const CC_vecfunction &f, const PotentialType &type)
 insert potential
vector_real_function_3d operator() (const CC_vecfunction &f, const PotentialType &type, const bool throw_if_empty) const
 fetches the correct stored potential or throws an exception
Function< double, 3 > operator() (const CCFunction< double, 3 > &f, const PotentialType &type, const bool throw_if_empty) const
 fetch the potential for a single function
CCIntermediatePotentials & operator= (const CCIntermediatePotentials &other)=default
bool potential_exists (const CC_vecfunction &f, const PotentialType &type) const
 check if the intermediate potential exists
bool potential_exists (const PotentialType &type, const FuncType &ftype) const
 check if the intermediate potential exists
void reconstruct () const

Public Attributes

CCParameters parameters

Private Member Functions

void output (const std::string &msg) const
 structured output

Private Attributes

vector_real_function_3d current_s2b_potential_ex_
 s2b_potential for the pure 6D-part of the excited-state (expensive and constant during singles iterations)
vector_real_function_3d current_s2b_potential_gs_
 s2b_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations)
vector_real_function_3d current_s2c_potential_ex_
 s2c_potential for the pure 6D-part of the excited_state (expensive and constant during singles iterations)
vector_real_function_3d current_s2c_potential_gs_
 s2c_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations)
vector_real_function_3d current_singles_potential_ex_
 whole excited state singles potential without fock-residue
vector_real_function_3d current_singles_potential_gs_
 whole ground state singles potential without fock-residue
vector_real_function_3d unprojected_cc2_projector_response_

Friends

hashT hash_value (const CCIntermediatePotentials &ip)

Detailed Description

little helper structure which manages the stored singles potentials

Constructor & Destructor Documentation

◆ CCIntermediatePotentials() [1/3]

madness::CCIntermediatePotentials::CCIntermediatePotentials ( )
default

Referenced by CCIntermediatePotentials(), hash_value, and operator=().

◆ CCIntermediatePotentials() [2/3]

madness::CCIntermediatePotentials::CCIntermediatePotentials ( const CCParameters & p)
inline

References p(), and parameters.

◆ CCIntermediatePotentials() [3/3]

madness::CCIntermediatePotentials::CCIntermediatePotentials ( const CCIntermediatePotentials & other)
default

References CCIntermediatePotentials().

Member Function Documentation

◆ clear_all()

void madness::CCIntermediatePotentials::clear_all ( )
inline

deltes all stored potentials

References current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, and current_singles_potential_gs_.

◆ clear_response()

void madness::CCIntermediatePotentials::clear_response ( )
inline

clears only potentials of the response

References current_s2b_potential_ex_, current_s2c_potential_ex_, and current_singles_potential_ex_.

◆ cloud_load()

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

References current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, madness::Cloud::forward_load(), parameters, and unprojected_cc2_projector_response_.

◆ cloud_store()

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

References current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, parameters, madness::Cloud::store(), and unprojected_cc2_projector_response_.

◆ get_potential()

madness::vector_real_function_3d madness::CCIntermediatePotentials::get_potential ( const PotentialType & ptype,
const FuncType & ftype,
const bool throw_if_empty ) const

return a vector of the intermediate potentials

Parameters
[in]ptypethe potential type (POT_SINGLES, POT_S2B, ..)
[in]ftypethe function type (HOLE, PARTICLE, RESPONSE)

References madness::assign_name(), current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, errmsg(), MADNESS_EXCEPTION, madness::MIXED, madness::name(), parameters, madness::PARTICLE, madness::POT_s2b_, madness::POT_s2c_, madness::POT_singles_, madness::print(), madness::print_size(), and madness::RESPONSE.

Referenced by operator()(), operator()(), and potential_exists().

◆ insert()

void madness::CCIntermediatePotentials::insert ( const vector_real_function_3d & potential,
const CC_vecfunction & f,
const PotentialType & type )

insert potential

References madness::assign_name(), current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, madness::f, MADNESS_ASSERT, madness::MIXED, output(), parameters, madness::PARTICLE, madness::POT_s2b_, madness::POT_s2c_, madness::POT_singles_, potential(), madness::print_size(), madness::World::rank(), and madness::RESPONSE.

◆ operator()() [1/2]

madness::vector_real_function_3d madness::CCIntermediatePotentials::operator() ( const CC_vecfunction & f,
const PotentialType & type,
const bool throw_if_empty ) const

fetches the correct stored potential or throws an exception

References madness::f, and get_potential().

◆ operator()() [2/2]

madness::real_function_3d madness::CCIntermediatePotentials::operator() ( const CCFunction< double, 3 > & f,
const PotentialType & type,
const bool throw_if_empty ) const

fetch the potential for a single function

References madness::f, get_potential(), MADNESS_CHECK_THROW, and parameters.

◆ operator=()

CCIntermediatePotentials & madness::CCIntermediatePotentials::operator= ( const CCIntermediatePotentials & other)
default

References CCIntermediatePotentials().

◆ output()

void madness::CCIntermediatePotentials::output ( const std::string & msg) const
inlineprivate

structured output

References parameters.

Referenced by insert().

◆ potential_exists() [1/2]

bool madness::CCIntermediatePotentials::potential_exists ( const CC_vecfunction & f,
const PotentialType & type ) const
inline

check if the intermediate potential exists

References madness::f, and potential_exists().

Referenced by potential_exists().

◆ potential_exists() [2/2]

bool madness::CCIntermediatePotentials::potential_exists ( const PotentialType & type,
const FuncType & ftype ) const
inline

check if the intermediate potential exists

References get_potential().

◆ reconstruct()

void madness::CCIntermediatePotentials::reconstruct ( ) const
inline

References current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, madness::reconstruct(), and unprojected_cc2_projector_response_.

◆ hash_value

hashT hash_value ( const CCIntermediatePotentials & ip)
friend

References CCIntermediatePotentials(), current_s2b_potential_ex_, current_s2b_potential_gs_, current_s2c_potential_ex_, current_s2c_potential_gs_, current_singles_potential_ex_, current_singles_potential_gs_, madness::f, h(), madness::hash_combine(), hash_value, unprojected_cc2_projector_response_, and v.

Referenced by hash_value.

Member Data Documentation

◆ current_s2b_potential_ex_

vector_real_function_3d madness::CCIntermediatePotentials::current_s2b_potential_ex_
private

s2b_potential for the pure 6D-part of the excited-state (expensive and constant during singles iterations)

Referenced by clear_all(), clear_response(), cloud_load(), cloud_store(), get_potential(), hash_value, insert(), and reconstruct().

◆ current_s2b_potential_gs_

vector_real_function_3d madness::CCIntermediatePotentials::current_s2b_potential_gs_
private

s2b_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations)

Referenced by clear_all(), cloud_load(), cloud_store(), get_potential(), hash_value, insert(), and reconstruct().

◆ current_s2c_potential_ex_

vector_real_function_3d madness::CCIntermediatePotentials::current_s2c_potential_ex_
private

s2c_potential for the pure 6D-part of the excited_state (expensive and constant during singles iterations)

Referenced by clear_all(), clear_response(), cloud_load(), cloud_store(), get_potential(), hash_value, insert(), and reconstruct().

◆ current_s2c_potential_gs_

vector_real_function_3d madness::CCIntermediatePotentials::current_s2c_potential_gs_
private

s2c_potential for the pure 6D-part of the ground-state (expensive and constant during singles iterations)

Referenced by clear_all(), cloud_load(), cloud_store(), get_potential(), hash_value, insert(), and reconstruct().

◆ current_singles_potential_ex_

vector_real_function_3d madness::CCIntermediatePotentials::current_singles_potential_ex_
private

whole excited state singles potential without fock-residue

Referenced by clear_all(), clear_response(), cloud_load(), cloud_store(), get_potential(), hash_value, insert(), and reconstruct().

◆ current_singles_potential_gs_

vector_real_function_3d madness::CCIntermediatePotentials::current_singles_potential_gs_
private

whole ground state singles potential without fock-residue

Referenced by clear_all(), cloud_load(), cloud_store(), get_potential(), hash_value, insert(), and reconstruct().

◆ parameters

CCParameters madness::CCIntermediatePotentials::parameters

Referenced by CCIntermediatePotentials(), cloud_load(), cloud_store(), get_potential(), insert(), operator()(), and output().

◆ unprojected_cc2_projector_response_

vector_real_function_3d madness::CCIntermediatePotentials::unprojected_cc2_projector_response_
private

unprojected S3c + S5c + S2b + S2c potential of CC2 singles for the projector response of the CC2 singles potential

Referenced by cloud_load(), cloud_store(), hash_value, and reconstruct().

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