#include <response_parameters.h>

Inheritance diagram for madness::ResponseParameters:

Collaboration diagram for madness::ResponseParameters:

Public Member Functions
	ResponseParameters ()

	ResponseParameters (const ResponseParameters &other)=default

std::string	archive () const

std::string	calc_type () const

std::string	d2_types () const

double	dconv () const

bool	dipole () const

double	econv () const

bool	excited_state () const

bool	first_order () const

bool	first_run () const

size_t	guess_max_iter () const

bool	guess_xyz () const

int	k () const

bool	kain () const

double	L () const

size_t	larger_subspace () const

double	lo () const

int	loadbalparts () const

std::string	local () const

std::string	localize () const

size_t	maxiter () const

size_t	maxsub () const

bool	nuclear () const

size_t	num_orbitals () const

size_t	num_states () const

bool	nwchem () const

std::string	nwchem_dir () const

double	omega () const

bool	plot () const

bool	plot_all_orbitals () const

bool	plot_initial () const

double	plot_l () const

size_t	plot_pts () const

int	print_level () const

bool	property () const

std::vector< double >	protocol () const

bool	random () const

virtual void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)

bool	restart () const

std::string	restart_file () const

bool	save () const

std::string	save_file () const

bool	second_order () const

void	set_derived_values (World &world, Molecule molecule)

void	set_ground_state_calculation_data (GroundStateCalculation g_params)

bool	spinrestricted () const

bool	store_potential () const

bool	tda () const

bool	third_order () const

std::string	xc () 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

◆ ResponseParameters() [1/2]

madness::ResponseParameters::ResponseParameters ( const ResponseParameters & other )

default

◆ ResponseParameters() [2/2]

madness::ResponseParameters::ResponseParameters ( )

inline

Member Function Documentation

◆ archive()

std::string madness::ResponseParameters::archive ( ) const

inline

◆ calc_type()

std::string madness::ResponseParameters::calc_type ( ) const

inline

◆ d2_types()

std::string madness::ResponseParameters::d2_types ( ) const

inline

Referenced by set_derived_values().

◆ dconv()

double madness::ResponseParameters::dconv ( ) const

inline

◆ dipole()

bool madness::ResponseParameters::dipole ( ) const

inline

Referenced by set_derived_values().

◆ econv()

double madness::ResponseParameters::econv ( ) const

inline

◆ excited_state()

bool madness::ResponseParameters::excited_state ( ) const

inline

Referenced by set_derived_values().

◆ first_order()

bool madness::ResponseParameters::first_order ( ) const

inline

Referenced by set_derived_values().

◆ first_run()

bool madness::ResponseParameters::first_run ( ) const

inline

◆ guess_max_iter()

size_t madness::ResponseParameters::guess_max_iter ( ) const

inline

◆ guess_xyz()

bool madness::ResponseParameters::guess_xyz ( ) const

inline

◆ k()

int madness::ResponseParameters::k ( ) const

inline

◆ kain()

bool madness::ResponseParameters::kain ( ) const

inline

◆ L()

double madness::ResponseParameters::L ( ) const

inline

◆ larger_subspace()

size_t madness::ResponseParameters::larger_subspace ( ) const

inline

◆ lo()

double madness::ResponseParameters::lo ( ) const

inline

◆ loadbalparts()

int madness::ResponseParameters::loadbalparts ( ) const

inline

◆ local()

std::string madness::ResponseParameters::local ( ) const

inline

◆ localize()

std::string madness::ResponseParameters::localize ( ) const

inline

◆ maxiter()

size_t madness::ResponseParameters::maxiter ( ) const

inline

◆ maxsub()

size_t madness::ResponseParameters::maxsub ( ) const

inline

◆ nuclear()

bool madness::ResponseParameters::nuclear ( ) const

inline

Referenced by set_derived_values().

◆ num_orbitals()

size_t madness::ResponseParameters::num_orbitals ( ) const

inline

◆ num_states()

size_t madness::ResponseParameters::num_states ( ) const

inline

◆ nwchem()

bool madness::ResponseParameters::nwchem ( ) const

inline

◆ nwchem_dir()

std::string madness::ResponseParameters::nwchem_dir ( ) const

inline

◆ omega()

double madness::ResponseParameters::omega ( ) const

inline

Referenced by set_derived_values().

◆ plot()

bool madness::ResponseParameters::plot ( ) const

inline

◆ plot_all_orbitals()

bool madness::ResponseParameters::plot_all_orbitals ( ) const

inline

◆ plot_initial()

bool madness::ResponseParameters::plot_initial ( ) const

inline

◆ plot_l()

double madness::ResponseParameters::plot_l ( ) const

inline

◆ plot_pts()

size_t madness::ResponseParameters::plot_pts ( ) const

inline

◆ print_level()

int madness::ResponseParameters::print_level ( ) const

inline

◆ property()

bool madness::ResponseParameters::property ( ) const

inline

◆ protocol()

std::vector<double> madness::ResponseParameters::protocol ( ) const

inline

◆ random()

bool madness::ResponseParameters::random ( ) const

inline

◆ read_input_and_commandline_options()

virtual void madness::QCCalculationParametersBase::read_input_and_commandline_options

inline

◆ restart()

bool madness::ResponseParameters::restart ( ) const

inline

◆ restart_file()

std::string madness::ResponseParameters::restart_file ( ) const

inline

◆ save()

bool madness::ResponseParameters::save ( ) const

inline

◆ save_file()

std::string madness::ResponseParameters::save_file ( ) const

inline

◆ second_order()

bool madness::ResponseParameters::second_order ( ) const

inline

Referenced by set_derived_values().

◆ set_derived_values()

void madness::ResponseParameters::set_derived_values	(	World &	world,
		Molecule	molecule
	)

inline

References d2_types(), dipole(), excited_state(), first_order(), MADNESS_EXCEPTION, molecule, madness::Molecule::natom(), nuclear(), omega(), second_order(), and tda().

◆ set_ground_state_calculation_data()

void madness::ResponseParameters::set_ground_state_calculation_data ( GroundStateCalculation g_params )

inline

References GroundStateCalculation::get_L(), GroundStateCalculation::get_localize_method(), GroundStateCalculation::get_xc(), GroundStateCalculation::is_spinrestricted(), GroundStateCalculation::molecule(), GroundStateCalculation::n_orbitals(), and madness::Molecule::smallest_length_scale().

◆ spinrestricted()

bool madness::ResponseParameters::spinrestricted ( ) const

inline

◆ store_potential()

bool madness::ResponseParameters::store_potential ( ) const

inline

◆ tda()

bool madness::ResponseParameters::tda ( ) const

inline

Referenced by set_derived_values().

◆ third_order()

bool madness::ResponseParameters::third_order ( ) const

inline

◆ xc()

std::string madness::ResponseParameters::xc ( ) const

inline

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

response_parameters.h

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ ResponseParameters() [1/2]

◆ ResponseParameters() [2/2]

Member Function Documentation

◆ archive()

◆ calc_type()

◆ d2_types()

◆ dconv()

◆ dipole()

◆ econv()

◆ excited_state()

◆ first_order()

◆ first_run()

◆ guess_max_iter()

◆ guess_xyz()

◆ k()

◆ kain()

◆ L()

◆ larger_subspace()

◆ lo()

◆ loadbalparts()

◆ local()

◆ localize()

◆ maxiter()

◆ maxsub()

◆ nuclear()

◆ num_orbitals()

◆ num_states()

◆ nwchem()

◆ nwchem_dir()

◆ omega()

◆ plot()

◆ plot_all_orbitals()

◆ plot_initial()

◆ plot_l()

◆ plot_pts()

◆ print_level()

◆ property()

◆ protocol()

◆ random()

◆ read_input_and_commandline_options()

◆ restart()

◆ restart_file()

◆ save()

◆ save_file()

◆ second_order()

◆ set_derived_values()

◆ set_ground_state_calculation_data()

◆ spinrestricted()

◆ store_potential()

◆ tda()

◆ third_order()

◆ xc()