madness::F12Parameters Class Reference

#include <PNOParameters.h>

Inheritance diagram for madness::F12Parameters:

Collaboration diagram for madness::F12Parameters:

Public Member Functions
	F12Parameters (const PNOParameters &param)
	F12Parameters (World &world, const commandlineparser &parser, const PNOParameters &param, const std::string &TAG="pno")
bool	abs_c () const
bool	abs_u () const
std::map< std::string, std::vector< int > >	auxbas () const
std::string	auxbas_file () const
double	cabs_thresh () const
EnergyType	energytype () const
bool	f12 () const
double	gamma () const
std::string	get_tag () const override
void	initialize_f12_parameters ()
void	set_derived_values ()
Public Member Functions inherited from madness::PNOParameters
	PNOParameters ()
	PNOParameters (const QCCalculationParametersBase &param)
	PNOParameters (World &world, const commandlineparser &parser, const Molecule &molecule, const std::string &TAG="pno")
	PNOParameters (World &world, const commandlineparser &parser, const std::string &TAG="pno")
std::vector< int >	active_pairs_of_orbital () const
PairType	adaptive_solver () const
template<typename T>
T	assign_from_string (const std::string &string) const
bool	canonicalize_pno () const
int	chunk () const
std::vector< std::pair< int, double > >	cispd () const
double	dconv () const
bool	debug () const
bool	diagonal () const
double	econv () const
double	econv_macro () const
double	econv_micro () const
double	econv_pairs () const
std::string	exchange () const
std::string	exop () const
bool	exop_trigo () const
bool	f12 () const
std::size_t	freeze () const
std::vector< std::pair< int, int > >	freeze_pairs () const
std::vector< int >	freeze_pairs_of_orbital () const
std::string	get_tag () const override
GuessType	guesstype () const
void	initialize_pno_parameters ()
bool	kain () const
std::size_t	kain_subspace () const
int	maxiter () const
int	maxiter_macro () const
int	maxiter_micro () const
int	maxiter_t () const
int	maxrank () const
PairType	no_compute () const
PairType	no_guess () const
PairType	no_opt () const
bool	no_opt_in_first_iteration () const
double	op_thresh () const
std::map< std::string, std::vector< int > >	partial_wave (const std::string &key="partial_wave") const
std::string	predefined_guess () const
std::vector< std::vector< double > >	protocol () const
int	rank_increase () const
PairType	restart () const
bool	save_pnos () const
void	set_derived_values (const Molecule &molecule)
double	thresh () const
double	tpno () const
double	tpno_tight () 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)

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

F12Parameters() [1/2]

madness::F12Parameters::F12Parameters ( const PNOParameters & param )

inline

References madness::PNOParameters::PNOParameters(), initialize_f12_parameters(), and param.

F12Parameters() [2/2]

madness::F12Parameters::F12Parameters ( World & world, const commandlineparser & parser, const PNOParameters & param, const std::string & TAG = "pno" )

inline

References madness::PNOParameters::PNOParameters(), initialize_f12_parameters(), param, and madness::QCCalculationParametersBase::read_input_and_commandline_options().

Member Function Documentation

abs_c()

bool madness::F12Parameters::abs_c ( ) const

inline

References madness::QCCalculationParametersBase::get().

abs_u()

bool madness::F12Parameters::abs_u ( ) const

inline

References madness::QCCalculationParametersBase::get().

auxbas()

std::map< std::string, std::vector< int > > madness::F12Parameters::auxbas ( ) const

inline

References madness::PNOParameters::partial_wave().

auxbas_file()

std::string madness::F12Parameters::auxbas_file ( ) const

inline

References madness::QCCalculationParametersBase::get().

cabs_thresh()

double madness::F12Parameters::cabs_thresh ( ) const

inline

References madness::QCCalculationParametersBase::get().

energytype()

EnergyType madness::F12Parameters::energytype ( ) const

inline

References madness::QCCalculationParametersBase::get(), MADNESS_ASSERT, and madness::UNKNOWN_ENERGYTYPE.

Referenced by set_derived_values().

f12()

bool madness::F12Parameters::f12 ( ) const

inline

References madness::QCCalculationParametersBase::get().

gamma()

double madness::F12Parameters::gamma ( ) const

inline

References madness::QCCalculationParametersBase::get().

get_tag()

std::string madness::F12Parameters::get_tag ( ) const

inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

initialize_f12_parameters()

void madness::F12Parameters::initialize_f12_parameters ( )

inline

References madness::QCCalculationParametersBase::initialize().

Referenced by F12Parameters(), and F12Parameters().

set_derived_values()

void madness::F12Parameters::set_derived_values ( )

inline

References energytype(), madness::HYLLERAAS_ENERGYTYPE, madness::QCCalculationParametersBase::set_derived_value(), and madness::PNOParameters::thresh().

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

• PNOParameters.h