POD for MP2 keywords. More...

Inheritance diagram for madness::MP2::Parameters:

Collaboration diagram for madness::MP2::Parameters:

Public Member Functions
	Parameters ()
	Parameters (World &world, const commandlineparser &parser)
	ctor reading out the input file
void	check_input (const std::shared_ptr< HartreeFock > hf) const
	check the user input
double	dconv () const
	convenience function
bool	do_oep () const
	convenience function
double	econv () const
	convenience function
int	freeze () const
	convenience function
std::string	get_tag () const override
int	i () const
	convenience function
int	j () const
	convenience function
int	maxiter () const
	convenience function
int	maxsub () const
	convenience function
int	no_compute () const
	convenience function
void	read_and_set_derived_values (World &world, const commandlineparser &parser)
int	restart () const
	convenience function
double	thresh () 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)

Public Attributes
bool	do_oep1 = false
	use OEP orbitals

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

Detailed Description

POD for MP2 keywords.

Constructor & Destructor Documentation

◆ Parameters() [1/2]

madness::MP2::Parameters::Parameters ( )

inline

the map with initial values

References madness::QCCalculationParametersBase::initialize().

Referenced by Parameters().

◆ Parameters() [2/2]

madness::MP2::Parameters::Parameters	(	World &	world,
		const commandlineparser &	parser )

inline

ctor reading out the input file

References Parameters(), madness::QCCalculationParametersBase::print(), read_and_set_derived_values(), and madness::MP2::world.

Member Function Documentation

◆ check_input()

void madness::MP2::Parameters::check_input ( const std::shared_ptr< HartreeFock > hf ) const

inline

check the user input

References freeze(), madness::MP2::hf, i(), j(), MADNESS_EXCEPTION, and thresh().

◆ dconv()

double madness::MP2::Parameters::dconv ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

◆ do_oep()

bool madness::MP2::Parameters::do_oep ( ) const

inline

convenience function

◆ econv()

double madness::MP2::Parameters::econv ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

◆ freeze()

int madness::MP2::Parameters::freeze ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

Referenced by check_input().

◆ get_tag()

std::string madness::MP2::Parameters::get_tag ( ) const

inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

◆ i()

int madness::MP2::Parameters::i ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

Referenced by check_input().

◆ j()

int madness::MP2::Parameters::j ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

Referenced by check_input().

◆ maxiter()

int madness::MP2::Parameters::maxiter ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

◆ maxsub()

int madness::MP2::Parameters::maxsub ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

◆ no_compute()

int madness::MP2::Parameters::no_compute ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

◆ read_and_set_derived_values()

void madness::MP2::Parameters::read_and_set_derived_values	(	World &	world,
		const commandlineparser &	parser )

inline

References madness::QCCalculationParametersBase::get(), madness::QCCalculationParametersBase::read_input_and_commandline_options(), madness::QCCalculationParametersBase::set_derived_value(), and madness::MP2::world.

Referenced by Parameters().

◆ restart()

int madness::MP2::Parameters::restart ( ) const

inline

convenience function

References madness::QCCalculationParametersBase::get().

◆ thresh()

double madness::MP2::Parameters::thresh ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by check_input().

Member Data Documentation

◆ do_oep1

bool madness::MP2::Parameters::do_oep1 = false

use OEP orbitals

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

mp2.h

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Parameters() [1/2]

◆ Parameters() [2/2]

Member Function Documentation

◆ check_input()

◆ dconv()

◆ do_oep()

◆ econv()

◆ freeze()

◆ get_tag()

◆ i()

◆ j()

◆ maxiter()

◆ maxsub()

◆ no_compute()

◆ read_and_set_derived_values()

◆ restart()

◆ thresh()

Member Data Documentation

◆ do_oep1