madness::CC_vecfunction Struct Reference

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)
	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.
hashT	hash () const
void	insert (const size_t &i, const CCFunction< double, 3 > &f)
	setter
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)
CCFunction< double, 3 > &	operator() (const CCFunction< double, 3 > &i)
	getter
const CCFunction< double, 3 > &	operator() (const CCFunction< double, 3 > &i) const
	getter
CCFunction< double, 3 > &	operator() (const size_t &i)
	getter
const CCFunction< double, 3 > &	operator() (const size_t &i) const
	getter
CC_vecfunction	operator* (const double &fac) const
	scalar multiplication
bool	operator< (const CC_vecfunction &b) const
	operator needed for sort operation (sorted by omega values)
CC_vecfunction &	operator= (const CC_vecfunction &other)
	assignment operator, shallow wrt the functions
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.
void	reconstruct () const
void	save_restartdata (World &world, std::string filename) const
void	scale (const double &factor)
	scaling (inplace)
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
size_t	size () const
	Get the size vector (number of functions in the map).

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

Public Attributes
double	current_error
	excitation energy
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)

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

References current_error, delta, omega, type, and madness::UNDEFINED.

Referenced by CC_vecfunction(), copy, load_restartdata(), operator*(), operator<(), and operator=().

CC_vecfunction() [2/8]

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

inline

References current_error, delta, omega, and type.

CC_vecfunction() [3/8]

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

inline

References current_error, delta, functions, omega, type, madness::UNDEFINED, and v.

CC_vecfunction() [4/8]

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

inline

References current_error, delta, functions, omega, type, madness::UNDEFINED, and v.

CC_vecfunction() [5/8]

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

inline

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

CC_vecfunction() [7/8]

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

inline

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

CC_vecfunction() [8/8]

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

inline

copy ctor (shallow)

References CC_vecfunction(), current_error, delta, functions, irrep, omega, and type.

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::CCPotentials::apply_commutator_F_dQt_f12(), madness::CCPotentials::apply_commutator_F_Qt_f12(), madness::CCPotentials::apply_projector(), madness::CCPotentials::apply_Q12t(), madness::CCPotentials::apply_Qt(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), madness::CCPotentials::compute_cc2_excitation_energy(), madness::CCPotentials::compute_cis_expectation_value(), madness::CCPotentials::compute_excited_pair_energy(), madness::CCPotentials::compute_pair_correlation_energy(), madness::TDHF::get_tda_potential(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_pair(), madness::CCPotentials::iterate_pair_macrotask(), madness::CC2::iterate_singles(), madness::CCPotentials::make_bra(), madness::TDHF::make_bra(), madness::CCPotentials::make_constant_part_cispd_Qt(), madness::CCPotentials::make_constant_part_macrotask(), madness::CCPotentials::make_pair_cc2(), madness::CCPotentials::make_pair_ex(), madness::CCPotentials::make_pair_lrcc2(), madness::CCConvolutionOperator< T, NDIM >::operator()(), madness::MacroTaskSinglesPotentialEx::operator()(), madness::MacroTaskSinglesPotentialGs::operator()(), operator*(), madness::TDHF::oscillator_strength_length(), madness::TDHF::oscillator_strength_velocity(), madness::CC2::solve_cc2(), madness::CCPotentials::test_singles_potential(), and madness::CCPotentials::update_info().

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_to_zero(), madness::CCPotentials::make_active_t_intermediate(), madness::CCPotentials::make_full_t_intermediate(), madness::CCPotentials::make_full_t_intermediate(), and madness::CCPotentials::make_t_intermediate().

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()

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

inlinestatic

References CC_vecfunction(), and 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 CC_vecfunction(), b, and omega.

operator=()

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

inline

assignment operator, shallow wrt the functions

References CC_vecfunction(), current_error, delta, functions, irrep, omega, and type.

plot()

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

inline

References functions.

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.

reconstruct()

void madness::CC_vecfunction::reconstruct ( ) const

inline

References functions.

Referenced by madness::CC2::iterate_lrcc2_pairs().

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, madness::GaussianConvolution1DCache< double >::map, 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::CCPotentials::apply_Q12t(), madness::CCPotentials::compute_excited_pair_energy(), madness::CC2::iterate_singles(), madness::CCPotentials::make_active_t_intermediate(), madness::CCPotentials::make_full_t_intermediate(), madness::CCPotentials::make_full_t_intermediate(), madness::CCPotentials::make_pair_ex(), madness::CCPotentials::make_pair_lrcc2(), madness::CCPotentials::make_t_intermediate(), serialize(), madness::CC2::solve(), madness::CC2::solve_cc2(), madness::CC2::solve_cispd(), madness::CCPotentials::test_singles_potential(), and madness::CCConvolutionOperator< T, NDIM >::update_elements().

Friends And Related Symbol Documentation

copy

CC_vecfunction copy ( const CC_vecfunction & other )

friend

returns a deep copy (void shallow copy errors)

References CC_vecfunction(), copy, and functions.

Referenced by copy.

Member Data Documentation

current_error

double madness::CC_vecfunction::current_error

excitation energy

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

delta

double madness::CC_vecfunction::delta

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

functions

CC_functionmap madness::CC_vecfunction::functions

Referenced by CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), madness::CCPotentials::compute_cispd_energy(), madness::CCPotentials::compute_excited_pair_energy(), madness::CCPotentials::compute_pair_correlation_energy(), copy, madness::CCPotentials::get_mo_bra(), madness::TDHF::get_tda_potential(), get_vecfunction(), hash(), insert(), madness::CC2::iterate_singles(), madness::CCPotentials::make_active_t_intermediate(), madness::CCPotentials::make_t_intermediate(), operator()(), operator()(), operator()(), operator()(), madness::CCConvolutionOperator< T, NDIM >::operator()(), operator*(), operator=(), plot(), print_size(), reconstruct(), scale(), serialize(), set_functions(), size(), and madness::CCConvolutionOperator< T, NDIM >::update_elements().

irrep

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

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

omega

double madness::CC_vecfunction::omega

Referenced by CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), madness::CC2::iterate_adc2_pairs(), madness::CC2::iterate_singles(), madness::CCPotentials::make_constant_part_cispd(), madness::CCPotentials::make_constant_part_cispd_Qt(), madness::CCPotentials::make_pair_ex(), madness::CCPotentials::make_pair_lrcc2(), operator<(), operator=(), madness::TDHF::oscillator_strength_length(), madness::TDHF::oscillator_strength_velocity(), serialize(), madness::CC2::solve(), madness::CC2::solve_cispd(), madness::CC2::solve_lrcc2(), madness::CCPotentials::test_pairs(), madness::CCPotentials::test_singles_potential(), madness::CC2::update_constant_part_adc2(), and madness::CC2::update_constant_part_cispd().

type

FuncType madness::CC_vecfunction::type

Referenced by CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), CC_vecfunction(), madness::CCPotentials::apply_Q12t(), madness::CCPotentials::compute_cispd_energy(), madness::CCPotentials::compute_excited_pair_energy(), madness::CCPotentials::compute_pair_correlation_energy(), hash(), madness::CC2::initialize_pairs(), madness::CC2::iterate_adc2_pairs(), madness::CC2::iterate_adc2_singles(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_lrcc2_singles(), madness::CC2::iterate_pair(), madness::CCPotentials::iterate_pair_macrotask(), madness::CC2::iterate_singles(), madness::CCPotentials::make_active_t_intermediate(), madness::CCPotentials::make_constant_part_cispd(), madness::CCPotentials::make_constant_part_cispd_Qt(), madness::CCPotentials::make_full_t_intermediate(), madness::CCPotentials::make_full_t_intermediate(), madness::CCPotentials::make_pair_ex(), madness::CCPotentials::make_pair_gs(), madness::CCPotentials::make_pair_lrcc2(), madness::CCPotentials::make_t_intermediate(), name(), madness::CCConvolutionOperator< T, NDIM >::operator()(), operator*(), operator=(), serialize(), set_functions(), madness::CC2::solve_cc2(), madness::CC2::solve_cispd(), madness::TDHF::transform(), and madness::CCConvolutionOperator< T, NDIM >::update_elements().

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

• CCStructures.h
• CCStructures.cc