#include <response_parameters.h>

Inheritance diagram for madness::ResponseParameters:

Collaboration diagram for madness::ResponseParameters:

Public Member Functions
	ResponseParameters ()

	ResponseParameters (const ResponseParameters &other)=default

	ResponseParameters (World &world, const commandlineparser &parser)

std::string	archive () const

std::string	calc_type () const

std::string	d2_types () const

double	dconv () const

std::string	deriv () const

std::string	dft_deriv () const

bool	dipole () const

double	econv () const

bool	excited_state () const

bool	first_order () const

bool	first_run () const

std::string	fock_json_file () const

vector< double >	freq_range () const

size_t	guess_max_iter () const

bool	guess_xyz () const

std::string	hfexalg () 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

double	maxrotn () 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

std::string	perturbation () const

std::vector< std::string >	perturbations () const

bool	plot () const

bool	plot_all_orbitals () const

bool	plot_initial () const

double	plot_l () const

size_t	plot_pts () const

std::string	prefix () const

int	print_level () const

bool	property () const

std::vector< double >	protocol () const

bool	quadratic () 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, const Molecule &molecule)

void	set_ground_state_calculation_data (const GroundStateCalculation &g_params)

bool	spinrestricted () const

bool	step_restrict () 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)

virtual std::string	get_tag () const =0

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 Attributes
static constexpr char const *	tag = "response"

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 > >

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

	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={})

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

Constructor & Destructor Documentation

◆ ResponseParameters() [1/3]

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

default

◆ ResponseParameters() [2/3]

madness::ResponseParameters::ResponseParameters	(	World &	world,
		const commandlineparser &	parser
	)

inline

References read_input_and_commandline_options().

◆ ResponseParameters() [3/3]

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

◆ dconv()

double madness::ResponseParameters::dconv ( ) const

inline

◆ deriv()

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

inline

◆ dft_deriv()

std::string madness::ResponseParameters::dft_deriv ( ) 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

◆ first_run()

bool madness::ResponseParameters::first_run ( ) const

inline

◆ fock_json_file()

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

inline

Referenced by main().

◆ freq_range()

vector< double > madness::ResponseParameters::freq_range ( ) const

inline

◆ guess_max_iter()

size_t madness::ResponseParameters::guess_max_iter ( ) const

inline

◆ guess_xyz()

bool madness::ResponseParameters::guess_xyz ( ) const

inline

◆ hfexalg()

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

inline

Referenced by make_k().

◆ 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

◆ maxrotn()

double madness::ResponseParameters::maxrotn ( ) 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

◆ perturbation()

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

inline

◆ perturbations()

std::vector< std::string > madness::ResponseParameters::perturbations ( ) const

inline

◆ 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

◆ prefix()

std::string madness::ResponseParameters::prefix ( ) 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

◆ quadratic()

bool madness::ResponseParameters::quadratic ( ) const

inline

◆ random()

bool madness::ResponseParameters::random ( ) const

inline

◆ read_input_and_commandline_options()

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

inlinevirtual

Reimplemented from madness::QCCalculationParametersBase.

Referenced by ResponseParameters().

◆ 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

◆ set_derived_values()

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

inline

References dipole(), excited_state(), molecule, madness::Molecule::natom(), nuclear(), and tda().

◆ set_ground_state_calculation_data()

void madness::ResponseParameters::set_ground_state_calculation_data ( const 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

◆ step_restrict()

bool madness::ResponseParameters::step_restrict ( ) 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

Member Data Documentation

◆ tag

constexpr char const* madness::ResponseParameters::tag = "response"

staticconstexpr

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

response_parameters.h

Public Member Functions

Static Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ ResponseParameters() [1/3]

◆ ResponseParameters() [2/3]

◆ ResponseParameters() [3/3]

Member Function Documentation

◆ archive()

◆ calc_type()

◆ d2_types()

◆ dconv()

◆ deriv()

◆ dft_deriv()

◆ dipole()

◆ econv()

◆ excited_state()

◆ first_order()

◆ first_run()

◆ fock_json_file()

◆ freq_range()

◆ guess_max_iter()

◆ guess_xyz()

◆ hfexalg()

◆ k()

◆ kain()

◆ L()

◆ larger_subspace()

◆ lo()

◆ loadbalparts()

◆ local()

◆ localize()

◆ maxiter()

◆ maxrotn()

◆ maxsub()

◆ nuclear()

◆ num_orbitals()

◆ num_states()

◆ nwchem()

◆ nwchem_dir()

◆ omega()

◆ perturbation()

◆ perturbations()

◆ plot()

◆ plot_all_orbitals()

◆ plot_initial()

◆ plot_l()

◆ plot_pts()

◆ prefix()

◆ print_level()

◆ property()

◆ protocol()

◆ quadratic()

◆ random()

◆ read_input_and_commandline_options()

◆ restart()

◆ restart_file()

◆ save()

◆ save_file()

◆ second_order()

◆ set_derived_values()

◆ set_ground_state_calculation_data()

◆ spinrestricted()

◆ step_restrict()

◆ store_potential()

◆ tda()

◆ third_order()

◆ xc()

Member Data Documentation

◆ tag