madness::CCIntermediatePotentials Struct Reference

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

#include <CCStructures.h>

Collaboration diagram for madness::CCIntermediatePotentials:

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

CCIntermediatePotentials() [2/3]

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

inline

CCIntermediatePotentials() [3/3]

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

default

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_.

Referenced by madness::CC2::iterate_cc2_singles().

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_.

Referenced by madness::CC2::iterate_adc2_singles(), madness::CC2::iterate_ccs_singles(), and madness::CC2::iterate_lrcc2_singles().

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(), madness::nonlinear_vector_solver(), 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_, madness::nonlinear_vector_solver(), 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]	ptype	the potential type (POT_SINGLES, POT_S2B, ..)
[in]	ftype	the 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_, madness::CCParameters::debug(), errmsg(), MADNESS_EXCEPTION, madness::MIXED, madness::name(), madness::nonlinear_vector_solver(), 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::CCParameters::debug(), 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(), madness::RESPONSE, and madness::type().

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, get_potential(), madness::nonlinear_vector_solver(), and madness::type().

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, madness::CCParameters::freeze(), get_potential(), MADNESS_CHECK_THROW, madness::nonlinear_vector_solver(), parameters, and madness::type().

operator=()

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

default

output()

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

inlineprivate

structured output

References madness::CCParameters::debug(), and 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, potential_exists(), and madness::type().

Referenced by potential_exists(), and madness::CC2::solve().

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

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_.

Referenced by madness::Info::reconstruct().

Friends And Related Symbol Documentation

hash_value

hashT hash_value ( const CCIntermediatePotentials &  ip )

friend

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(), 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(), 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(), 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(), 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(), 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(), insert(), and reconstruct().

parameters

CCParameters madness::CCIntermediatePotentials::parameters

Referenced by 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(), and reconstruct().

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

• CCStructures.h
• CCStructures.cc