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::keyTcloud_store (World &world, Cloud &cloud) const
 
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
 fetches the correct stored potential or throws an exception
 
Function< double, 3 > operator() (const CCFunction< double, 3 > &f, const PotentialType &type) const
 fetch the potential for a single function
 
CCIntermediatePotentialsoperator= (const CCIntermediatePotentials &other)=default
 

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

◆ clear_response()

void madness::CCIntermediatePotentials::clear_response ( )
inline

◆ cloud_load()

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

◆ cloud_store()

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

◆ insert()

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

◆ operator()() [1/2]

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

◆ operator()() [2/2]

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

◆ 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(), operator()(), and operator()().

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(), insert(), operator()(), and operator()().

◆ 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(), insert(), operator()(), and operator()().

◆ 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(), insert(), operator()(), and operator()().

◆ 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(), insert(), operator()(), and operator()().

◆ 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(), insert(), operator()(), and operator()().

◆ 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(), insert(), operator()(), and operator()().

◆ parameters

CCParameters madness::CCIntermediatePotentials::parameters

◆ 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(), and cloud_store().


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