A helper structure which holds a map of functions. More...

#include <CCStructures.h>

Inheritance diagram for madness::CC_vecfunction:

Collaboration diagram for madness::CC_vecfunction:

Public Types
typedef std::map< std::size_t, CCFunction< double, 3 > >	CC_functionmap

Public Member Functions
	CC_vecfunction ()

	CC_vecfunction (const CC_vecfunction &other)
	copy ctor (shallow) More...

	CC_vecfunction (const FuncType type_)

	CC_vecfunction (const std::vector< CCFunction< double, 3 >> &v)

	CC_vecfunction (const std::vector< CCFunction< double, 3 >> &v, const FuncType type_)

	CC_vecfunction (const vector_real_function_3d &v)

	CC_vecfunction (const vector_real_function_3d &v, const FuncType &type)

	CC_vecfunction (const vector_real_function_3d &v, const FuncType &type, const size_t &freeze)

vector_real_function_3d	get_vecfunction () const
	Returns all the functions of the map as vector. More...

hashT	hash () const

void	insert (const size_t &i, const CCFunction< double, 3 > &f)
	setter More...

bool	is_converged (const double econv, const double dconv) const

std::string	name (const int ex) const
	excitation irrep (direct product of x function and corresponding orbital) More...

CCFunction< double, 3 > &	operator() (const CCFunction< double, 3 > &i)
	getter More...

const CCFunction< double, 3 > &	operator() (const CCFunction< double, 3 > &i) const
	getter More...

CCFunction< double, 3 > &	operator() (const size_t &i)
	getter More...

const CCFunction< double, 3 > &	operator() (const size_t &i) const
	getter More...

CC_vecfunction	operator* (const double &fac) const
	scalar multiplication More...

bool	operator< (const CC_vecfunction &b) const
	operator needed for sort operation (sorted by omega values) More...

CC_vecfunction &	operator= (const CC_vecfunction &other)
	assignment operator, shallow wrt the functions More...

void	plot (const std::string &msg="") const

void	print_size (const std::string &msg="!?not assigned!?") const
	Print the memory of which is used by all the functions in the map. More...

void	save_restartdata (World &world, std::string filename) const

void	scale (const double &factor)
	scaling (inplace) More...

template<typename Archive >
void	serialize (const Archive &ar)

void	set_functions (const vector_real_function_3d &v, const FuncType &type, const size_t &freeze)
	setter More...

size_t	size () const
	Get the size vector (number of functions in the map) More...

Static Public Member Functions
static CC_vecfunction	load_restartdata (World &world, std::string filename)

Public Attributes
double	current_error
	excitation energy More...

double	delta

CC_functionmap	functions

std::string	irrep = "null"

double	omega

FuncType	type

Friends
CC_vecfunction	copy (const CC_vecfunction &other)
	returns a deep copy (void shallow copy errors) More...

Detailed Description

A helper structure which holds a map of functions.

Member Typedef Documentation

◆ CC_functionmap

typedef std::map<std::size_t, CCFunction<double,3> > madness::CC_vecfunction::CC_functionmap

Constructor & Destructor Documentation

◆ CC_vecfunction() [1/8]

madness::CC_vecfunction::CC_vecfunction ( )

inline

Referenced by operator*().

◆ CC_vecfunction() [2/8]

madness::CC_vecfunction::CC_vecfunction ( const FuncType type_ )

inline

◆ CC_vecfunction() [3/8]

madness::CC_vecfunction::CC_vecfunction ( const vector_real_function_3d & v )

inline

References functions, type, and v.

◆ CC_vecfunction() [4/8]

madness::CC_vecfunction::CC_vecfunction ( const std::vector< CCFunction< double, 3 >> & v )

inline

References functions, and v.

◆ CC_vecfunction() [5/8]

madness::CC_vecfunction::CC_vecfunction	(	const vector_real_function_3d &	v,
		const FuncType &	type
	)

inline

References functions, type, and v.

◆ CC_vecfunction() [6/8]

madness::CC_vecfunction::CC_vecfunction	(	const vector_real_function_3d &	v,
		const FuncType &	type,
		const size_t &	freeze
	)

inline

References functions, type, and v.

◆ CC_vecfunction() [7/8]

madness::CC_vecfunction::CC_vecfunction	(	const std::vector< CCFunction< double, 3 >> &	v,
		const FuncType	type_
	)

inline

References functions, and v.

◆ CC_vecfunction() [8/8]

madness::CC_vecfunction::CC_vecfunction ( const CC_vecfunction & other )

inline

copy ctor (shallow)

Member Function Documentation

◆ get_vecfunction()

vector_real_function_3d madness::CC_vecfunction::get_vecfunction ( ) const

inline

Returns all the functions of the map as vector.

References functions.

Referenced by madness::TDHF::get_tda_potential(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), madness::TDHF::make_bra(), madness::TDHF::make_cis_matrix(), madness::CCConvolutionOperator< T, NDIM >::operator()(), operator*(), madness::TDHF::oscillator_strength_length(), madness::TDHF::oscillator_strength_velocity(), madness::TDHF::prepare_calculation(), and madness::CC2::solve_cc2().

◆ hash()

hashT madness::CC_vecfunction::hash ( ) const

inline

References madness::f, functions, madness::hash_combine(), madness::hash_value(), and type.

◆ insert()

void madness::CC_vecfunction::insert	(	const size_t &	i,
		const CCFunction< double, 3 > &	f
	)

inline

setter

References madness::f, and functions.

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

◆ is_converged()

bool madness::CC_vecfunction::is_converged	(	const double	econv,
		const double	dconv
	)		const

inline

References current_error, and delta.

Referenced by madness::TDHF::solve_cis().

◆ load_restartdata()

static CC_vecfunction madness::CC_vecfunction::load_restartdata	(	World &	world,
		std::string	filename
	)

inlinestatic

References madness::filename.

Referenced by madness::CC2::initialize_singles(), and madness::TDHF::solve_cis().

◆ name()

std::string madness::CC_vecfunction::name ( const int ex ) const

inline

excitation irrep (direct product of x function and corresponding orbital)

References madness::name(), and type.

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

◆ operator()() [1/4]

CCFunction<double,3>& madness::CC_vecfunction::operator() ( const CCFunction< double, 3 > & i )

inline

getter

References functions, and madness::CCFunction< T, NDIM >::i.

◆ operator()() [2/4]

const CCFunction<double,3>& madness::CC_vecfunction::operator() ( const CCFunction< double, 3 > & i ) const

inline

getter

References functions, and madness::CCFunction< T, NDIM >::i.

◆ operator()() [3/4]

CCFunction<double,3>& madness::CC_vecfunction::operator() ( const size_t & i )

inline

getter

References functions.

◆ operator()() [4/4]

const CCFunction<double,3>& madness::CC_vecfunction::operator() ( const size_t & i ) const

inline

getter

References functions.

◆ operator*()

CC_vecfunction madness::CC_vecfunction::operator* ( const double & fac ) const

inline

scalar multiplication

References CC_vecfunction(), functions, get_vecfunction(), and type.

◆ operator<()

bool madness::CC_vecfunction::operator< ( const CC_vecfunction & b ) const

inline

operator needed for sort operation (sorted by omega values)

References b, and omega.

◆ operator=()

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

inline

assignment operator, shallow wrt the functions

References current_error, delta, functions, irrep, omega, and type.

◆ plot()

void madness::CC_vecfunction::plot ( const std::string & msg = "" ) const

inline

References functions.

Referenced by madness::TDHF::solve_cis().

◆ print_size()

void madness::CC_vecfunction::print_size ( const std::string & msg = "!?not assigned!?" ) const

Print the memory of which is used by all the functions in the map.

References functions.

◆ save_restartdata()

void madness::CC_vecfunction::save_restartdata	(	World &	world,
		std::string	filename
	)		const

inline

References madness::filename.

Referenced by madness::CC2::solve_cc2().

◆ scale()

void madness::CC_vecfunction::scale ( const double & factor )

inline

scaling (inplace)

References functions.

◆ serialize()

template<typename Archive >

void madness::CC_vecfunction::serialize ( const Archive & ar )

inline

References current_error, delta, functions, irrep, omega, size(), type, and madness::vec().

◆ set_functions()

void madness::CC_vecfunction::set_functions	(	const vector_real_function_3d &	v,
		const FuncType &	type,
		const size_t &	freeze
	)

inline

setter

References functions, type, and v.

Referenced by madness::TDHF::transform().

◆ size()

size_t madness::CC_vecfunction::size ( ) const

inline

Get the size vector (number of functions in the map)

References functions.

Referenced by madness::TDHF::get_active_mo_bra(), madness::TDHF::get_active_mo_ket(), madness::CC2::iterate_singles(), madness::TDHF::make_perturbed_fock_matrix(), madness::TDHF::make_virtuals(), serialize(), madness::CC2::solve_cispd(), and madness::CCConvolutionOperator< T, NDIM >::update_elements().

Friends And Related Function Documentation

◆ copy

CC_vecfunction copy ( const CC_vecfunction & other )

friend

returns a deep copy (void shallow copy errors)

Member Data Documentation

◆ current_error

double madness::CC_vecfunction::current_error

excitation energy

Referenced by is_converged(), operator=(), and serialize().

◆ delta

double madness::CC_vecfunction::delta

Referenced by is_converged(), operator=(), and serialize().

◆ functions

CC_functionmap madness::CC_vecfunction::functions

Referenced by CC_vecfunction(), madness::TDHF::get_tda_potential(), get_vecfunction(), hash(), insert(), madness::CC2::iterate_singles(), madness::CCConvolutionOperator< T, NDIM >::operator()(), operator()(), operator*(), operator=(), plot(), print_size(), scale(), serialize(), set_functions(), size(), and madness::CCConvolutionOperator< T, NDIM >::update_elements().

◆ irrep

std::string madness::CC_vecfunction::irrep = "null"

Referenced by operator=(), and serialize().

◆ omega

double madness::CC_vecfunction::omega

Referenced by madness::CC2::iterate_adc2_pairs(), madness::CC2::iterate_singles(), operator<(), operator=(), madness::TDHF::oscillator_strength_length(), madness::TDHF::oscillator_strength_velocity(), serialize(), madness::CC2::solve(), madness::CC2::solve_cispd(), madness::CC2::update_constant_part_adc2(), and madness::CC2::update_constant_part_cispd().

◆ type

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

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ CC_functionmap

Constructor & Destructor Documentation

◆ CC_vecfunction() [1/8]

◆ CC_vecfunction() [2/8]

◆ CC_vecfunction() [3/8]

◆ CC_vecfunction() [4/8]

◆ CC_vecfunction() [5/8]

◆ CC_vecfunction() [6/8]

◆ CC_vecfunction() [7/8]

◆ CC_vecfunction() [8/8]

Member Function Documentation

◆ get_vecfunction()

◆ hash()

◆ insert()

◆ is_converged()

◆ load_restartdata()

◆ name()

◆ operator()() [1/4]

◆ operator()() [2/4]

◆ operator()() [3/4]

◆ operator()() [4/4]

◆ operator*()

◆ operator<()

◆ operator=()

◆ plot()

◆ print_size()

◆ save_restartdata()

◆ scale()

◆ serialize()

◆ set_functions()

◆ size()

Friends And Related Function Documentation

◆ copy

Member Data Documentation

◆ current_error

◆ delta

◆ functions

◆ irrep

◆ omega

◆ type