madness::OEP_Parameters Class Reference

#include <oep.h>

Inheritance diagram for madness::OEP_Parameters:

Collaboration diagram for madness::OEP_Parameters:

Public Member Functions
	OEP_Parameters ()
	OEP_Parameters (const OEP_Parameters &other)=default
	OEP_Parameters (World &world, const commandlineparser &parser)
double	dens_thresh_hi () const
double	dens_thresh_inv () const
double	dens_thresh_lo () const
std::string	get_tag () const override
std::vector< double >	kain_param () const
double	levelshift () const
unsigned int	maxiter () const
std::vector< std::string >	model () const
bool	no_compute () const
bool	restart () const
unsigned int	save_iter_corrections () const
unsigned int	saving_amount () const
void	set_derived_values (const CalculationParameters &cparam)
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)

Static Public Attributes
static constexpr char const *	tag = "oep"

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

TODO:

• change algorithm to handle localized orbitals
• do not recompute the OEP potentials that don't depend on the orbital energies/Fock matrix elements
• do not recompute the HF contributions to the OEP potentials
• think about the long-range part of the Slater potential (or medium-range)

Constructor & Destructor Documentation

OEP_Parameters() [1/3]

madness::OEP_Parameters::OEP_Parameters ( )

inline

References madness::QCCalculationParametersBase::initialize().

Referenced by OEP_Parameters(), and OEP_Parameters().

OEP_Parameters() [2/3]

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

inline

References OEP_Parameters(), and madness::QCCalculationParametersBase::read_input_and_commandline_options().

OEP_Parameters() [3/3]

madness::OEP_Parameters::OEP_Parameters ( const OEP_Parameters & other )

default

References OEP_Parameters().

Member Function Documentation

dens_thresh_hi()

double madness::OEP_Parameters::dens_thresh_hi ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

dens_thresh_inv()

double madness::OEP_Parameters::dens_thresh_inv ( ) const

inline

References madness::QCCalculationParametersBase::get().

dens_thresh_lo()

double madness::OEP_Parameters::dens_thresh_lo ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

get_tag()

std::string madness::OEP_Parameters::get_tag ( ) const

inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

kain_param()

std::vector< double > madness::OEP_Parameters::kain_param ( ) const

inline

References madness::QCCalculationParametersBase::get().

levelshift()

double madness::OEP_Parameters::levelshift ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

maxiter()

unsigned int madness::OEP_Parameters::maxiter ( ) const

inline

References madness::QCCalculationParametersBase::get().

model()

std::vector< std::string > madness::OEP_Parameters::model ( ) const

inline

References madness::QCCalculationParametersBase::get().

no_compute()

bool madness::OEP_Parameters::no_compute ( ) const

inline

References madness::QCCalculationParametersBase::get().

restart()

bool madness::OEP_Parameters::restart ( ) const

inline

References madness::QCCalculationParametersBase::get().

save_iter_corrections()

unsigned int madness::OEP_Parameters::save_iter_corrections ( ) const

inline

References madness::QCCalculationParametersBase::get().

saving_amount()

unsigned int madness::OEP_Parameters::saving_amount ( ) const

inline

References madness::QCCalculationParametersBase::get().

set_derived_values()

void madness::OEP_Parameters::set_derived_values ( const CalculationParameters & cparam )

inline

References dens_thresh_hi(), dens_thresh_lo(), madness::CalculationParameters::econv(), madness::QCCalculationParametersBase::get(), levelshift(), MADNESS_EXCEPTION, madness::QCCalculationParametersBase::print(), and madness::QCCalculationParametersBase::set_derived_value().

Member Data Documentation

tag

char const* madness::OEP_Parameters::tag = "oep"

staticconstexpr

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

• oep.h