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 More...

void	check_input (const std::shared_ptr< HartreeFock > hf) const
	check the user input More...

double	dconv () const
	convenience function More...

bool	do_oep () const
	convenience function More...

double	econv () const
	convenience function More...

int	freeze () const
	convenience function More...

int	i () const
	convenience function More...

int	j () const
	convenience function More...

int	maxiter () const
	convenience function More...

int	maxsub () const
	convenience function More...

int	no_compute () const
	convenience function More...

void	read_and_set_derived_values (World &world, const commandlineparser &parser)

int	restart () const
	convenience function More...

double	thresh () 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

Public Attributes
bool	do_oep1 = false
	use OEP orbitals More...

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

Detailed Description

POD for MP2 keywords.

Constructor & Destructor Documentation

◆ Parameters() [1/2]

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

inline

the map with initial values

◆ Parameters() [2/2]

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

inline

ctor reading out the input file

References madness::QCCalculationParametersBase::print(), madness::World::rank(), 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().

Referenced by madness::MP2::MP2().

◆ dconv()

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

inline

convenience function

Referenced by madness::MP2::value().

◆ do_oep()

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

inline

convenience function

References do_oep1.

◆ econv()

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

inline

convenience function

Referenced by madness::MP2::value().

◆ freeze()

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

inline

convenience function

Referenced by madness::MP2::MP2(), madness::MP2::check_core_valence_separation(), check_input(), madness::MP2::solve_coupled_equations(), and madness::MP2::value().

◆ i()

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

inline

convenience function

Referenced by check_input(), and madness::MP2::value().

◆ j()

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

inline

convenience function

Referenced by check_input(), and madness::MP2::value().

◆ maxiter()

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

inline

convenience function

Referenced by madness::MP2::solve_coupled_equations(), and madness::MP2::solve_residual_equations().

◆ maxsub()

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

inline

convenience function

Referenced by madness::MP2::solve_residual_equations().

◆ no_compute()

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

inline

convenience function

Referenced by madness::MP2::solve_residual_equations(), and madness::MP2::value().

◆ read_and_set_derived_values()

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

inline

References 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

Referenced by madness::MP2::MP2().

◆ thresh()

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

inline

Referenced by madness::MP2::MP2(), and check_input().

Member Data Documentation

◆ do_oep1

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

use OEP orbitals

Referenced by do_oep().

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()

◆ i()

◆ j()

◆ maxiter()

◆ maxsub()

◆ no_compute()

◆ read_and_set_derived_values()

◆ restart()

◆ thresh()

Member Data Documentation

◆ do_oep1