#include <CCStructures.h>

Inheritance diagram for madness::CCParameters:

Collaboration diagram for madness::CCParameters:

Public Member Functions
	CCParameters ()

	CCParameters (const CCParameters &other)=default
	copy constructor More...

	CCParameters (World &world, const commandlineparser &parser)
	ctor reading out the input file More...

CalcType	calc_type () const

double	dconv_3D () const

double	dconv_6D () const

bool	debug () const

bool	decompose_Q () const

double	dmin () const

double	econv () const

double	econv_pairs () const

void	error (World &world, const std::string &msg) const

std::vector< std::size_t >	excitations () const

long	freeze () const

double	gamma () const

void	information (World &world) const
	print out the parameters More...

void	initialize_parameters ()

std::size_t	iter_max () const

std::size_t	iter_max_3D () const

std::size_t	iter_max_6D () const

bool	kain () const

std::size_t	kain_subspace () const

double	lo () const

bool	no_compute () const

bool	no_compute_cc2 () const

bool	no_compute_cispd () const

bool	no_compute_gs () const

bool	no_compute_lrcc2 () const

bool	no_compute_mp2 () const

bool	no_compute_mp2_constantpart () const

bool	no_compute_response () const

std::pair< int, int >	only_pair () const

std::size_t	output_prec () const

bool	plot () const

bool	QtAnsatz () const

bool	response () const

bool	restart () const

void	sanity_check (World &world) const
	check if parameters are set correct More...

void	set_derived_values ()

bool	test () const

double	thresh_3D () const

double	thresh_6D () const

double	thresh_bsh_3D () const

double	thresh_bsh_6D () const

double	thresh_f12 () const

double	thresh_poisson () const

double	thresh_Ue () const

double	tight_thresh_3D () const

double	tight_thresh_6D () const

size_t	warning (World &world, const std::string &msg) const

Public Member Functions inherited from madness::QCCalculationParametersBase
bool	file_exists (World &world, std::string filename) const

void	from_json (const json &j)

template<typename T >
T	get (const std::string key) const

ParameterContainerT	get_all_parameters () const

QCParameter &	get_parameter (const std::string key)

hashT	hash () const

bool	is_user_defined (std::string key) const

bool	operator== (const QCCalculationParametersBase &other) const

bool	parameter_exists (const std::string &key) const

void	print (const std::string header="", const std::string footer="") const
	print all parameters More...

std::string	print_to_string (bool non_defaults_only=false) const

virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag More...

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

template<typename T >
void	set_derived_value (const std::string &key, const T &value)

template<typename T >
void	set_user_defined_value (const std::string &key, const T &value)

json	to_json () const

void	to_json (json &j) const

Additional Inherited Members
Static Public Member Functions inherited from madness::QCCalculationParametersBase
static std::string	add_quotes (const std::string arg)

template<typename T >
static bool	check_type (const std::string key, const QCParameter &parameter)

template<typename T >
static bool	check_type_silent (const QCParameter &parameter)

template<typename T >
static std::enable_if<!std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)

template<typename T >
static std::enable_if< std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)

template<typename T >
static std::enable_if< std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)

template<typename T >
static std::enable_if<!std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)

template<typename T >
static std::enable_if< std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)

template<typename T >
static std::enable_if<!std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)

static std::string	tostring (const bool &arg)

template<typename T >
static std::string	tostring (const T &arg)

static std::string	trim_blanks (const std::string arg)

static std::string	trim_quotes (const std::string arg)

Protected Types inherited from madness::QCCalculationParametersBase
typedef std::map< std::string, QCParameter >	ParameterContainerT

Protected Member Functions inherited from madness::QCCalculationParametersBase
	QCCalculationParametersBase ()
	ctor for testing More...

	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor More...

virtual	~QCCalculationParametersBase ()
	destructor More...

const QCParameter &	get_parameter (const std::string key) const

template<typename T >
void	initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={})

virtual void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)

template<typename T >
bool	try_setting_user_defined_value (const std::string &key, const std::string &val)

Protected Attributes inherited from madness::QCCalculationParametersBase
bool	ignore_unknown_keys =true

bool	ignore_unknown_keys_silently =false

ParameterContainerT	parameters

bool	print_debug =false

bool	throw_if_datagroup_not_found =true

Detailed Description

Calculation TDHFParameters for CC2 and TDA calculations Maybe merge this with calculation_parameters of SCF at some point, or split into TDA and CC

Constructor & Destructor Documentation

◆ CCParameters() [1/3]

madness::CCParameters::CCParameters ( )

inline

References initialize_parameters().

◆ CCParameters() [2/3]

madness::CCParameters::CCParameters ( const CCParameters & other )

default

copy constructor

◆ CCParameters() [3/3]

madness::CCParameters::CCParameters	(	World &	world,
		const commandlineparser &	parser
	)

inline

ctor reading out the input file

References initialize_parameters(), madness::QCCalculationParametersBase::read_input_and_commandline_options(), and set_derived_values().

Member Function Documentation

◆ calc_type()

CalcType madness::CCParameters::calc_type ( ) const

inline

References madness::CT_ADC2, madness::CT_CC2, madness::CT_CISPD, madness::CT_LRCC2, madness::CT_LRCCS, madness::CT_MP2, madness::CT_MP3, madness::CT_TEST, and MADNESS_EXCEPTION.

Referenced by information(), response(), and madness::CC2::solve().

◆ dconv_3D()

double madness::CCParameters::dconv_3D ( ) const

inline

Referenced by madness::CC2::iterate_singles(), and sanity_check().

◆ dconv_6D()

double madness::CCParameters::dconv_6D ( ) const

inline

Referenced by madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_pair(), sanity_check(), set_derived_values(), madness::CC2::solve_cc2(), and madness::CC2::solve_mp2_coupled().

◆ debug()

bool madness::CCParameters::debug ( ) const

inline

Referenced by madness::CCIntermediatePotentials::insert(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), madness::CCIntermediatePotentials::operator()(), madness::CCIntermediatePotentials::output(), madness::CC2::solve_cc2(), madness::CC2::solve_cispd(), and madness::CC2::solve_mp2_coupled().

◆ decompose_Q()

bool madness::CCParameters::decompose_Q ( ) const

inline

◆ dmin()

double madness::CCParameters::dmin ( ) const

inline

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

◆ econv()

double madness::CCParameters::econv ( ) const

inline

Referenced by sanity_check(), set_derived_values(), madness::CC2::solve_cc2(), and madness::CC2::solve_mp2_coupled().

◆ econv_pairs()

double madness::CCParameters::econv_pairs ( ) const

inline

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

◆ error()

void madness::CCParameters::error	(	World &	world,
		const std::string &	msg
	)		const

inline

References MADNESS_EXCEPTION, and madness::World::rank().

◆ excitations()

std::vector<std::size_t> madness::CCParameters::excitations ( ) const

inline

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

◆ freeze()

long madness::CCParameters::freeze ( ) const

inline

Referenced by madness::CC2::compute_local_coupling(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_klmn(), madness::Info::get_active_mo_bra(), madness::Info::get_active_mo_ket(), madness::CC2::initialize_pairs(), madness::CC2::initialize_singles(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_singles(), madness::CCIntermediatePotentials::operator()(), madness::MP3::MacroTaskMP3::operator()(), madness::MacroTaskConstantPart::operator()(), madness::CC2::solve(), and madness::CC2::solve_cispd().

◆ gamma()

double madness::CCParameters::gamma ( ) const

inline

Referenced by test_inner().

◆ information()

void madness::CCParameters::information ( World & world ) const

print out the parameters

References calc_type(), madness::CT_LRCCS, madness::CT_TDHF, QtAnsatz(), and madness::World::rank().

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

◆ initialize_parameters()

void madness::CCParameters::initialize_parameters ( )

inline

References thresh.

Referenced by CCParameters().

◆ iter_max()

std::size_t madness::CCParameters::iter_max ( ) const

inline

Referenced by madness::CC2::solve_cc2(), and madness::CC2::solve_lrcc2().

◆ iter_max_3D()

std::size_t madness::CCParameters::iter_max_3D ( ) const

inline

Referenced by madness::CC2::iterate_adc2_singles(), madness::CC2::iterate_cc2_singles(), madness::CC2::iterate_ccs_singles(), and madness::CC2::iterate_lrcc2_singles().

◆ iter_max_6D()

std::size_t madness::CCParameters::iter_max_6D ( ) const

inline

Referenced by madness::CC2::iterate_pair(), and madness::CC2::solve_mp2_coupled().

◆ kain()

bool madness::CCParameters::kain ( ) const

inline

Referenced by madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), sanity_check(), set_derived_values(), and madness::CC2::solve_mp2_coupled().

◆ kain_subspace()

std::size_t madness::CCParameters::kain_subspace ( ) const

inline

Referenced by madness::CC2::iterate_pair(), sanity_check(), and madness::CC2::solve_mp2_coupled().

◆ lo()

double madness::CCParameters::lo ( ) const

inline

Referenced by madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), test_inner(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), madness::CC2::update_constant_part_cispd(), and madness::CC2::update_constant_part_lrcc2().

◆ no_compute()

bool madness::CCParameters::no_compute ( ) const

inline

Referenced by sanity_check(), and set_derived_values().

◆ no_compute_cc2()

bool madness::CCParameters::no_compute_cc2 ( ) const

inline

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

◆ no_compute_cispd()

bool madness::CCParameters::no_compute_cispd ( ) const

inline

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

◆ no_compute_gs()

bool madness::CCParameters::no_compute_gs ( ) const

inline

Referenced by set_derived_values().

◆ no_compute_lrcc2()

bool madness::CCParameters::no_compute_lrcc2 ( ) const

inline

◆ no_compute_mp2()

bool madness::CCParameters::no_compute_mp2 ( ) const

inline

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

◆ no_compute_mp2_constantpart()

bool madness::CCParameters::no_compute_mp2_constantpart ( ) const

inline

Referenced by madness::CC2::solve_mp2_coupled().

◆ no_compute_response()

bool madness::CCParameters::no_compute_response ( ) const

inline

Referenced by set_derived_values().

◆ only_pair()

std::pair<int, int> madness::CCParameters::only_pair ( ) const

inline

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

◆ output_prec()

std::size_t madness::CCParameters::output_prec ( ) const

inline

Referenced by madness::CC2::iterate_singles(), and set_derived_values().

◆ plot()

bool madness::CCParameters::plot ( ) const

inline

◆ QtAnsatz()

bool madness::CCParameters::QtAnsatz ( ) const

inline

Referenced by information(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), madness::CC2::update_constant_part_cispd(), and madness::CC2::update_constant_part_lrcc2().

◆ response()

bool madness::CCParameters::response ( ) const

inline

References calc_type(), madness::CT_ADC2, madness::CT_CISPD, madness::CT_LRCC2, and madness::CT_LRCCS.

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

◆ restart()

bool madness::CCParameters::restart ( ) const

inline

Referenced by sanity_check(), and set_derived_values().

◆ sanity_check()

void madness::CCParameters::sanity_check ( World & world ) const

check if parameters are set correct

References dconv_3D(), dconv_6D(), econv(), kain(), kain_subspace(), no_compute(), madness::World::rank(), restart(), thresh_3D(), thresh_6D(), thresh_Ue(), tight_thresh_3D(), tight_thresh_6D(), and warning().

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

◆ set_derived_values()

void madness::CCParameters::set_derived_values ( )

References dconv_6D(), econv(), kain(), no_compute(), no_compute_gs(), no_compute_response(), output_prec(), response(), restart(), madness::QCCalculationParametersBase::set_derived_value(), thresh_3D(), thresh_6D(), and tight_thresh_6D().

Referenced by CCParameters().

◆ test()

bool madness::CCParameters::test ( ) const

inline

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

◆ thresh_3D()

double madness::CCParameters::thresh_3D ( ) const

inline

Referenced by madness::CC2::CC2(), sanity_check(), and set_derived_values().

◆ thresh_6D()

double madness::CCParameters::thresh_6D ( ) const

inline

Referenced by madness::CC2::CC2(), sanity_check(), set_derived_values(), and madness::CC2::solve_cispd().

◆ thresh_bsh_3D()

double madness::CCParameters::thresh_bsh_3D ( ) const

inline

Referenced by madness::CC2::iterate_singles(), and test_inner().

◆ thresh_bsh_6D()

double madness::CCParameters::thresh_bsh_6D ( ) const

inline

Referenced by madness::CC2::iterate_pair(), madness::CC2::update_constant_part_adc2(), madness::CC2::update_constant_part_cc2_gs(), madness::CC2::update_constant_part_cispd(), and madness::CC2::update_constant_part_lrcc2().

◆ thresh_f12()

double madness::CCParameters::thresh_f12 ( ) const

inline

◆ thresh_poisson()

double madness::CCParameters::thresh_poisson ( ) const

inline

◆ thresh_Ue()

double madness::CCParameters::thresh_Ue ( ) const

inline

Referenced by sanity_check().

◆ tight_thresh_3D()

double madness::CCParameters::tight_thresh_3D ( ) const

inline

Referenced by sanity_check().

◆ tight_thresh_6D()

double madness::CCParameters::tight_thresh_6D ( ) const

inline

Referenced by sanity_check(), and set_derived_values().

◆ warning()

size_t madness::CCParameters::warning	(	World &	world,
		const std::string &	msg
	)		const

inline

References madness::World::rank().

Referenced by sanity_check().

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

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ CCParameters() [1/3]

◆ CCParameters() [2/3]

◆ CCParameters() [3/3]

Member Function Documentation

◆ calc_type()

◆ dconv_3D()

◆ dconv_6D()

◆ debug()

◆ decompose_Q()

◆ dmin()

◆ econv()

◆ econv_pairs()

◆ error()

◆ excitations()

◆ freeze()

◆ gamma()

◆ information()

◆ initialize_parameters()

◆ iter_max()

◆ iter_max_3D()

◆ iter_max_6D()

◆ kain()

◆ kain_subspace()

◆ lo()

◆ no_compute()

◆ no_compute_cc2()

◆ no_compute_cispd()

◆ no_compute_gs()

◆ no_compute_lrcc2()

◆ no_compute_mp2()

◆ no_compute_mp2_constantpart()

◆ no_compute_response()

◆ only_pair()

◆ output_prec()

◆ plot()

◆ QtAnsatz()

◆ response()

◆ restart()

◆ sanity_check()

◆ set_derived_values()

◆ test()

◆ thresh_3D()

◆ thresh_6D()

◆ thresh_bsh_3D()

◆ thresh_bsh_6D()

◆ thresh_f12()

◆ thresh_poisson()

◆ thresh_Ue()

◆ tight_thresh_3D()

◆ tight_thresh_6D()

◆ warning()