#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

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

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
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

Constructor & Destructor Documentation

◆ F12Parameters() [1/2]

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

inline

References initialize_f12_parameters().

◆ F12Parameters() [2/2]

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