madness::LowRankFunctionParameters Struct Reference

#include <lowrankfunction.h>

Inheritance diagram for madness::LowRankFunctionParameters:

Collaboration diagram for madness::LowRankFunctionParameters:

Public Member Functions
	LowRankFunctionParameters ()
	LowRankFunctionParameters (World &world, const commandlineparser &parser)
std::string	f12type () const
double	gamma () const
std::string	get_tag () const override
std::string	gridtype () const
int	lmax () const
int	optimize () const
double	radius () const
void	read_and_set_derived_values (World &world, const commandlineparser &parser, std::string tag)
void	set_defaults ()
std::vector< double >	tempered () const
double	tol () const
double	volume_element () const
Public Member Functions inherited from madness::QCCalculationParametersBase
virtual std::set< std::string >	case_sensitive_keys () const
	keys whose string values must NOT be case-folded
virtual std::set< std::string >	case_sensitive_keys () const
	keys whose string values must NOT be case-folded
bool	file_exists (World &world, std::string filename) const
bool	file_exists (World &world, std::string filename) const
void	from_json (const json &j)
void	from_json (const json &j)
template<typename T>
T	get (const std::string key) const
template<typename T>
T	get (const std::string key) const
ParameterContainerT	get_all_parameters () const
ParameterContainerT	get_all_parameters () const
QCParameter &	get_parameter (const std::string key)
QCParameter &	get_parameter (const std::string key)
hashT	hash () const
hashT	hash () const
bool	is_user_defined (std::string key) const
bool	is_user_defined (std::string key) const
bool	keeps_case (const std::string &key) const
bool	keeps_case (const std::string &key) const
bool	parameter_exists (const std::string &key) const
bool	parameter_exists (const std::string &key) const
void	print (const std::string header="", const std::string footer="") const
	print all parameters
void	print (const std::string header="", const std::string footer="") const
	print all parameters
std::string	print_to_string (const std::list< std::string > precedences={"all"}) const
std::string	print_to_string (const std::list< std::string > precedences={"all"}) const
template<typename... Types>
void	qcparameter_to_json (json &j, const std::pair< std::string, QCParameter > &p, const std::tuple< Types... > &) const
template<typename... Types>
void	qcparameter_to_json (json &j, const std::pair< std::string, QCParameter > &p, const std::tuple< Types... > &) const
template<typename Tuple>
void	qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) const
template<typename Tuple>
void	qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) const
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
	read the parameters from the command line and broadcast
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag
virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag
template<typename Archive>
void	serialize (Archive &ar)
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_derived_value (const std::string &key, const T &value)
template<typename T>
void	set_user_defined_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
	convert all parameters to a json object
json	to_json () const
	convert all parameters to a json object
void	to_json (json &j) const
	convert all parameters to a json object
void	to_json (json &j) const
	convert all parameters to a json object
json	to_json_if_precedence (const std::string &precedence) const
	convert all parameters to a json object, but only those with a given precedence
json	to_json_if_precedence (const std::string &precedence) const
	convert all parameters to a json object, but only those with a given precedence
template<typename T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify value for storage, honoring case_sensitive_keys()
template<typename T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify value for storage, honoring case_sensitive_keys()
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)

Static Public Attributes
static constexpr char const *	tag = "lrf"

Additional Inherited Members
Public Types inherited from madness::QCCalculationParametersBase
using	all_parameter_types
using	all_parameter_types
Static Public Member Functions inherited from madness::QCCalculationParametersBase
static std::string	add_quotes (const std::string arg)
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 (const std::string key, const QCParameter &parameter)
template<typename T>
static bool	check_type_silent (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_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_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)
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)
static std::string	tostring (const bool &arg)
template<typename T>
static std::string	tostring (const T &arg)
template<typename T>
static std::string	tostring (const T &arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_quotes (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
typedef std::map< std::string, QCParameter >	ParameterContainerT
Protected Member Functions inherited from madness::QCCalculationParametersBase
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
virtual	~QCCalculationParametersBase ()
	destructor
virtual	~QCCalculationParametersBase ()
	destructor
const QCParameter &	get_parameter (const std::string &key) const
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={})
template<typename T>
void	initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={})
void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
template<typename Tuple>
bool	try_setting_any (const std::string &key, const std::string &value)
	helper function for try_setting_user_defined_value
template<typename Tuple>
bool	try_setting_any (const std::string &key, const std::string &value)
	helper function for try_setting_user_defined_value
template<typename Tuple, std::size_t... I>
bool	try_setting_any_impl (const std::string &key, const std::string &value, Tuple, std::index_sequence< I... >)
	helper function for try_setting_user_defined_value
template<typename Tuple, std::size_t... I>
bool	try_setting_any_impl (const std::string &key, const std::string &value, Tuple, std::index_sequence< I... >)
	helper function for try_setting_user_defined_value
template<typename T>
bool	try_setting_user_defined_value (const std::string &key, const std::string &val)
	helper function for try_setting_user_defined_value
template<typename T>
bool	try_setting_user_defined_value (const std::string &key, const std::string &val)
	helper function for try_setting_user_defined_value
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 = false

Constructor & Destructor Documentation

LowRankFunctionParameters() [1/2]

madness::LowRankFunctionParameters::LowRankFunctionParameters ( )

inline

References madness::QCCalculationParametersBase::QCCalculationParametersBase(), and set_defaults().

LowRankFunctionParameters() [2/2]

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

inline

References madness::QCCalculationParametersBase::QCCalculationParametersBase(), read_and_set_derived_values(), and set_defaults().

Member Function Documentation

f12type()

std::string madness::LowRankFunctionParameters::f12type ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by make_ri_basis(), and test_lowrank_function().

gamma()

double madness::LowRankFunctionParameters::gamma ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by make_ri_basis(), and test_lowrank_function().

get_tag()

std::string madness::LowRankFunctionParameters::get_tag ( ) const

inlinenodiscardoverridevirtual

Implements madness::QCCalculationParametersBase.

gridtype()

std::string madness::LowRankFunctionParameters::gridtype ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by madness::molecular_grid< NDIM >::molecular_grid(), test_adaptive_grid_projection(), test_construction(), test_lowrank_function(), test_molecular_grid(), and test_remove_lindep().

lmax()

int madness::LowRankFunctionParameters::lmax ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by make_ri_basis().

optimize()

int madness::LowRankFunctionParameters::optimize ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by test_lowrank_function().

radius()

double madness::LowRankFunctionParameters::radius ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by madness::molecular_grid< NDIM >::molecular_grid(), make_ri_basis(), test_lowrank_function(), and test_molecular_grid().

read_and_set_derived_values()

void madness::LowRankFunctionParameters::read_and_set_derived_values ( World & world, const commandlineparser & parser, std::string tag )

inline

References madness::QCCalculationParametersBase::read_input_and_commandline_options(), and tag.

Referenced by LowRankFunctionParameters(), and main().

set_defaults()

void madness::LowRankFunctionParameters::set_defaults ( )

inline

References madness::QCCalculationParametersBase::initialize().

Referenced by LowRankFunctionParameters(), and LowRankFunctionParameters().

tempered()

std::vector< double > madness::LowRankFunctionParameters::tempered ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by make_ri_basis().

tol()

double madness::LowRankFunctionParameters::tol ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by make_ri_basis(), test_construction(), test_lowrank_function(), and test_numerics().

volume_element()

double madness::LowRankFunctionParameters::volume_element ( ) const

inlinenodiscard

References madness::QCCalculationParametersBase::get().

Referenced by madness::molecular_grid< NDIM >::molecular_grid(), make_ri_basis(), test_lowrank_function(), test_molecular_grid(), and test_numerics().

Member Data Documentation

tag

char const* madness::LowRankFunctionParameters::tag = "lrf"

staticconstexpr

Referenced by read_and_set_derived_values().

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

• lowrankfunction.h