#include <molecule.h>

Inheritance diagram for madness::Molecule::GeometryParameters:

Collaboration diagram for madness::Molecule::GeometryParameters:

Public Member Functions
	GeometryParameters ()

	GeometryParameters (const GeometryParameters &other)=default

	GeometryParameters (World &world, const commandlineparser &parser)

std::string	core_type () const

double	eprec () const

std::vector< double >	field () const

std::string	get_tag () const override

bool	no_orient () const

bool	psp_calc () const

bool	pure_ae () const

void	set_derived_values (const commandlineparser &parser)

void	set_global_convenience_options (const commandlineparser &parser)

std::string	source_name () const

std::string	source_type () const

double	symtol () const

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

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

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

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 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
	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

template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)

Static Public Member Functions
static std::string	derive_source_type_from_name (const std::string name, const commandlineparser &parser)

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)

Additional Inherited Members
Public Types inherited from madness::QCCalculationParametersBase
using	all_parameter_types = std::tuple< double, int, unsigned int, long, std::size_t, bool, std::string, std::vector< double >, std::vector< int >, std::vector< std::size_t >, std::vector< std::string >, std::pair< std::string, double > >

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

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

	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor

virtual	~QCCalculationParametersBase ()
	destructor

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={})

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 , 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

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