MADNESS  0.10.1
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madness::CCConvolutionOperator< T, NDIM > Class Template Reference

#include <CCStructures.h>

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Classes

struct  Parameters
 parameter class More...
 

Public Member Functions

 CCConvolutionOperator (const CCConvolutionOperator &other)=default
 
 CCConvolutionOperator (World &world, const OpType type, Parameters param)
 
void clear_intermediates (const FuncType &type)
 
TwoElectronFactory< T, 2 *NDIM > get_kernel () const
 create a TwoElectronFactory with the operatorkernel More...
 
std::shared_ptr< SeparatedConvolution< T, NDIM > > get_op () const
 
size_t info () const
 prints out information (operatorname, number of stored intermediates ...) More...
 
std::string name () const
 
std::vector< Function< T, NDIM > > operator() (const CC_vecfunction &bra, const CCFunction< T, NDIM > &ket) const
 
Function< T, NDIM > operator() (const CCFunction< T, NDIM > &bra, const CCFunction< T, NDIM > &ket, const bool use_im=true) const
 
Function< T, NDIM > operator() (const CCFunction< T, NDIM > &bra, const Function< T, 2 *NDIM > &u, const size_t particle) const
 
Function< T, 2 *NDIM > operator() (const Function< T, 2 *NDIM > &u, const size_t particle) const
 
Function< T, NDIM > operator() (const Function< T, NDIM > &f) const
 
std::vector< Function< T, NDIM > > operator() (const std::vector< Function< T, NDIM >> &f) const
 
void print_intermediate (const FuncType type) const
 
void sanity () const
 sanity check .. doens not do so much More...
 
OpType type () const
 
void update_elements (const CC_vecfunction &bra, const CC_vecfunction &ket)
 

Static Public Member Functions

static std::shared_ptr< CCConvolutionOperator > CCConvolutionOperatorPtr (World &world, const OpType type, Parameters param)
 

Public Attributes

const Parameters parameters
 

Private Member Functions

void error (const std::string &msg) const
 
SeparatedConvolution< T, NDIM > * init_op (const OpType &type, const Parameters &parameters) const
 

Private Attributes

intermediateT< T, NDIM > imH
 
intermediateT< T, NDIM > imP
 
intermediateT< T, NDIM > imR
 
std::shared_ptr< SeparatedConvolution< T, NDIM > > op
 
World & world
 the world More...
 

Friends

CCConvolutionOperator combine (const CCConvolutionOperator &a, const CCConvolutionOperator &b)
 
std::shared_ptr< CCConvolutionOperator > combine (const std::shared_ptr< CCConvolutionOperator > &a, const std::shared_ptr< CCConvolutionOperator > &b)
 
hashT hash_value (CCConvolutionOperator< T, NDIM > &op)
 

Detailed Description

template<typename T = double, std::size_t NDIM = 3>
class madness::CCConvolutionOperator< T, NDIM >

Helper Structure that carries out operations on CC_functions The structure can hold intermediates for g12 and f12 of type : <mo_bra_k|op|type> with type=HOLE,PARTICLE or RESPONSE some 6D operations are also included The structure does not know if nuclear correlation facors are used, so the corresponding bra states have to be prepared beforehand

Constructor & Destructor Documentation

◆ CCConvolutionOperator() [1/2]

template<typename T = double, std::size_t NDIM = 3>
madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperator ( World &  world,
const OpType  type,
Parameters  param 
)
inline
Parameters
[in]world
[in]optypethe operatortype (can be g12_ or f12_)
[in]paramthe parameters of the current CC-Calculation (including function and operator thresholds and the exponent for f12)

Referenced by madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperatorPtr().

◆ CCConvolutionOperator() [2/2]

template<typename T = double, std::size_t NDIM = 3>
madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperator ( const CCConvolutionOperator< T, NDIM > &  other)
default

Member Function Documentation

◆ CCConvolutionOperatorPtr()

template<typename T = double, std::size_t NDIM = 3>
static std::shared_ptr<CCConvolutionOperator> madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperatorPtr ( World &  world,
const OpType  type,
Parameters  param 
)
inlinestatic

References madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperator(), param, madness::CCConvolutionOperator< T, NDIM >::type(), and madness::CCConvolutionOperator< T, NDIM >::world.

◆ clear_intermediates()

template<typename T , std::size_t NDIM>
void madness::CCConvolutionOperator< T, NDIM >::clear_intermediates ( const FuncType &  type)
Parameters
[in]thetype of which intermediates will be deleted e.g if(type==HOLE) then all intermediates of type <mo_bra_k|op|HOLE> will be deleted

References madness::assign_name(), madness::error(), madness::HOLE, madness::name(), madness::PARTICLE, madness::RESPONSE, and madness::type().

◆ error()

template<typename T = double, std::size_t NDIM = 3>
void madness::CCConvolutionOperator< T, NDIM >::error ( const std::string &  msg) const
inlineprivate
Parameters
[in]msgoutput message the function will throw an MADNESS_EXCEPTION

References MADNESS_EXCEPTION, madness::CCConvolutionOperator< T, NDIM >::name(), madness::World::rank(), and madness::CCConvolutionOperator< T, NDIM >::world.

◆ get_kernel()

template<typename T = double, std::size_t NDIM = 3>
TwoElectronFactory<T,2*NDIM> madness::CCConvolutionOperator< T, NDIM >::get_kernel ( ) const
inline

create a TwoElectronFactory with the operatorkernel

References madness::CCConvolutionOperator< T, NDIM >::op, and madness::CCConvolutionOperator< T, NDIM >::world.

◆ get_op()

template<typename T = double, std::size_t NDIM = 3>
std::shared_ptr<SeparatedConvolution<T,NDIM> > madness::CCConvolutionOperator< T, NDIM >::get_op ( ) const
inline

References madness::CCConvolutionOperator< T, NDIM >::op.

Referenced by madness::CCConvolutionOperator< T, NDIM >::type().

◆ info()

template<typename T , std::size_t NDIM>
size_t madness::CCConvolutionOperator< T, NDIM >::info

prints out information (operatorname, number of stored intermediates ...)

References madness::name(), and madness::size_of().

◆ init_op()

template<typename T = double, std::size_t NDIM = 3>
SeparatedConvolution< T, NDIM > * madness::CCConvolutionOperator< T, NDIM >::init_op ( const OpType &  type,
const Parameters &  parameters 
) const
private
Parameters
[in]optypecan be f12_ or g12_ depending on which operator shall be intitialzied
[in]parametersparameters (thresholds etc) initializes the operators

References debug, madness::CCConvolutionOperator< T, NDIM >::Parameters::gamma, madness::CCConvolutionOperator< T, NDIM >::Parameters::lo, madness::print(), madness::CCConvolutionOperator< T, NDIM >::Parameters::thresh_op, and madness::type().

◆ name()

template<typename T = double, std::size_t NDIM = 3>
std::string madness::CCConvolutionOperator< T, NDIM >::name ( ) const
inline
Parameters
[out]printsthe name of the operator (convenience) which is g12 or f12 or maybe other things like gf in the future

References madness::CCConvolutionOperator< T, NDIM >::type().

Referenced by madness::CCConvolutionOperator< T, NDIM >::error(), and madness::CCConvolutionOperator< T, NDIM >::print_intermediate().

◆ operator()() [1/6]

template<typename T = double, std::size_t NDIM = 3>
std::vector<Function<T,NDIM> > madness::CCConvolutionOperator< T, NDIM >::operator() ( const CC_vecfunction &  bra,
const CCFunction< T, NDIM > &  ket 
) const
inline
Parameters
[in]braa CC_vecfunction
[in]keta CC_function
[out]vector[i]= <bra[i]|op|ket>

References madness::apply(), madness::CCFunction< T, NDIM >::function, madness::CC_vecfunction::functions, madness::CC_vecfunction::get_vecfunction(), madness::HOLE, MADNESS_CHECK, MADNESS_EXCEPTION, madness::mul(), NDIM, madness::CCConvolutionOperator< T, NDIM >::op, madness::CCConvolutionOperator< T, NDIM >::operator()(), madness::truncate(), madness::CC_vecfunction::type, and madness::CCConvolutionOperator< T, NDIM >::world.

◆ operator()() [2/6]

template<typename T , std::size_t NDIM>
Function< T, NDIM > madness::CCConvolutionOperator< T, NDIM >::operator() ( const CCFunction< T, NDIM > &  bra,
const CCFunction< T, NDIM > &  ket,
const bool  use_im = true 
) const

References madness::CCFunction< T, NDIM >::function, madness::HOLE, madness::CCFunction< T, NDIM >::i, MADNESS_ASSERT, madness::MIXED, madness::CCFunction< T, NDIM >::name(), madness::name(), op(), madness::PARTICLE, madness::RESPONSE, madness::Function< T, NDIM >::truncate(), and madness::CCFunction< T, NDIM >::type.

◆ operator()() [3/6]

template<typename T , std::size_t NDIM>
Function< T, NDIM > madness::CCConvolutionOperator< T, NDIM >::operator() ( const CCFunction< T, NDIM > &  bra,
const Function< T, 2 *NDIM > &  u,
const size_t  particle 
) const

References madness::copy(), madness::Function< T, NDIM >::dirac_convolution(), madness::CCFunction< T, NDIM >::function, MADNESS_CHECK, madness::multiply(), op(), and u().

◆ operator()() [4/6]

template<typename T , std::size_t NDIM>
Function< T, 2 *NDIM > madness::CCConvolutionOperator< T, NDIM >::operator() ( const Function< T, 2 *NDIM > &  u,
const size_t  particle 
) const

References MADNESS_CHECK, op(), and u().

◆ operator()() [5/6]

template<typename T = double, std::size_t NDIM = 3>
Function<T,NDIM> madness::CCConvolutionOperator< T, NDIM >::operator() ( const Function< T, NDIM > &  f) const
inline
Parameters
[in]fa 3D function
[out]theconvolution op(f), no intermediates are used

References madness::f, and madness::CCConvolutionOperator< T, NDIM >::op.

Referenced by madness::CCConvolutionOperator< T, NDIM >::operator()().

◆ operator()() [6/6]

template<typename T = double, std::size_t NDIM = 3>
std::vector<Function<T,NDIM> > madness::CCConvolutionOperator< T, NDIM >::operator() ( const std::vector< Function< T, NDIM >> &  f) const
inline

References madness::f, MADNESS_CHECK, madness::CCConvolutionOperator< T, NDIM >::op, and madness::CCConvolutionOperator< T, NDIM >::world.

◆ print_intermediate()

template<typename T = double, std::size_t NDIM = 3>
void madness::CCConvolutionOperator< T, NDIM >::print_intermediate ( const FuncType  type) const
inline
Parameters
[in]typethe type of intermediates which will be printed, can be HOLE,PARTICLE or RESPONSE

References madness::HOLE, madness::CCConvolutionOperator< T, NDIM >::imH, madness::CCConvolutionOperator< T, NDIM >::imP, madness::CCConvolutionOperator< T, NDIM >::imR, madness::CCConvolutionOperator< T, NDIM >::name(), madness::PARTICLE, madness::RESPONSE, and madness::CCConvolutionOperator< T, NDIM >::type().

Referenced by madness::CCConvolutionOperator< T, NDIM >::sanity().

◆ sanity()

template<typename T = double, std::size_t NDIM = 3>
void madness::CCConvolutionOperator< T, NDIM >::sanity ( ) const
inline

sanity check .. doens not do so much

References madness::HOLE, and madness::CCConvolutionOperator< T, NDIM >::print_intermediate().

◆ type()

template<typename T = double, std::size_t NDIM = 3>
OpType madness::CCConvolutionOperator< T, NDIM >::type ( ) const
inline

References madness::CCConvolutionOperator< T, NDIM >::get_op().

Referenced by madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperatorPtr(), madness::CCConvolutionOperator< T, NDIM >::name(), and madness::CCConvolutionOperator< T, NDIM >::print_intermediate().

◆ update_elements()

template<typename T , std::size_t NDIM>
void madness::CCConvolutionOperator< T, NDIM >::update_elements ( const CC_vecfunction &  bra,
const CC_vecfunction &  ket 
)
Parameters
[in]braa vector of CC_functions, the type has to be HOLE
[in]keta vector of CC_functions, the type can be HOLE,PARTICLE,RESPONSE updates intermediates of the type <bra|op|ket>

References madness::assign_name(), madness::error(), madness::CCFunction< T, NDIM >::function, madness::CC_vecfunction::functions, madness::HOLE, madness::CCFunction< T, NDIM >::i, madness::Pairs< T >::insert(), k, MADNESS_EXCEPTION, madness::name(), NDIM, op(), madness::PARTICLE, madness::Function< T, NDIM >::reconstruct(), madness::RESPONSE, madness::CC_vecfunction::size(), madness::Function< T, NDIM >::truncate(), madness::CC_vecfunction::type, and madness::type().

Friends And Related Function Documentation

◆ combine [1/2]

template<typename T = double, std::size_t NDIM = 3>
CCConvolutionOperator combine ( const CCConvolutionOperator< T, NDIM > &  a,
const CCConvolutionOperator< T, NDIM > &  b 
)
friend

◆ combine [2/2]

template<typename T = double, std::size_t NDIM = 3>
std::shared_ptr<CCConvolutionOperator> combine ( const std::shared_ptr< CCConvolutionOperator< T, NDIM > > &  a,
const std::shared_ptr< CCConvolutionOperator< T, NDIM > > &  b 
)
friend

◆ hash_value

template<typename T = double, std::size_t NDIM = 3>
hashT hash_value ( CCConvolutionOperator< T, NDIM > &  op)
friend

Member Data Documentation

◆ imH

template<typename T = double, std::size_t NDIM = 3>
intermediateT<T,NDIM> madness::CCConvolutionOperator< T, NDIM >::imH
private

Referenced by madness::CCConvolutionOperator< T, NDIM >::print_intermediate().

◆ imP

template<typename T = double, std::size_t NDIM = 3>
intermediateT<T,NDIM> madness::CCConvolutionOperator< T, NDIM >::imP
private

Referenced by madness::CCConvolutionOperator< T, NDIM >::print_intermediate().

◆ imR

template<typename T = double, std::size_t NDIM = 3>
intermediateT<T,NDIM> madness::CCConvolutionOperator< T, NDIM >::imR
private

Referenced by madness::CCConvolutionOperator< T, NDIM >::print_intermediate().

◆ op

template<typename T = double, std::size_t NDIM = 3>
std::shared_ptr<SeparatedConvolution<T,NDIM> > madness::CCConvolutionOperator< T, NDIM >::op
private

Referenced by madness::CCConvolutionOperator< T, NDIM >::get_kernel(), madness::CCConvolutionOperator< T, NDIM >::get_op(), and madness::CCConvolutionOperator< T, NDIM >::operator()().

◆ parameters

template<typename T = double, std::size_t NDIM = 3>
const Parameters madness::CCConvolutionOperator< T, NDIM >::parameters

◆ world

template<typename T = double, std::size_t NDIM = 3>
World& madness::CCConvolutionOperator< T, NDIM >::world
private

the world

Referenced by madness::CCConvolutionOperator< T, NDIM >::CCConvolutionOperatorPtr(), madness::CCConvolutionOperator< T, NDIM >::error(), madness::CCConvolutionOperator< T, NDIM >::get_kernel(), and madness::CCConvolutionOperator< T, NDIM >::operator()().

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