madness::Nemo_complex_Parameters Class Reference

#include <znemo.h>

Inheritance diagram for madness::Nemo_complex_Parameters:

Collaboration diagram for madness::Nemo_complex_Parameters:

Public Member Functions
	Nemo_complex_Parameters ()
	ctor reading out the input file More...
	Nemo_complex_Parameters (World &world, const commandlineparser &parser)
std::vector< double >	box () const
double	explicit_B () const
std::vector< std::string >	guess () const
std::vector< std::string >	guess_functions () const
double	physical_B () const
double	potential_radius () const
int	printlevel () const
void	set_derived_values ()
double	shift () const
bool	use_v_vector () 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

Nemo_complex_Parameters() [1/2]

madness::Nemo_complex_Parameters::Nemo_complex_Parameters ( )

inline

ctor reading out the input file

Nemo_complex_Parameters() [2/2]

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

inline

References madness::QCCalculationParametersBase::read_input_and_commandline_options().

Member Function Documentation

box()

std::vector<double> madness::Nemo_complex_Parameters::box ( ) const

inline

Referenced by madness::Znemo::recompute_factors_and_potentials().

explicit_B()

double madness::Nemo_complex_Parameters::explicit_B ( ) const

inline

Referenced by madness::Znemo::gradient(), madness::Znemo::read_real_guess(), madness::Znemo::recompute_factors_and_potentials(), and set_derived_values().

guess()

std::vector<std::string> madness::Nemo_complex_Parameters::guess ( ) const

inline

Referenced by madness::Znemo::custom_guess(), and madness::Znemo::get_initial_orbitals().

guess_functions()

std::vector<std::string> madness::Nemo_complex_Parameters::guess_functions ( ) const

inline

Referenced by madness::Znemo::get_initial_orbitals(), and madness::Znemo::read_explicit_guess_functions().

physical_B()

double madness::Nemo_complex_Parameters::physical_B ( ) const

inline

Referenced by madness::Znemo::Znemo(), madness::Znemo::compute_standard_gauge_shift(), madness::Znemo::hcore_guess(), madness::Znemo::iterate(), set_derived_values(), and madness::Znemo::test_landau_wave_function().

potential_radius()

double madness::Nemo_complex_Parameters::potential_radius ( ) const

inline

Referenced by set_derived_values().

printlevel()

int madness::Nemo_complex_Parameters::printlevel ( ) const

inline

Referenced by madness::Znemo::Znemo(), and madness::Znemo::iterate().

set_derived_values()

void madness::Nemo_complex_Parameters::set_derived_values ( )

inline

References explicit_B(), madness::FunctionDefaults< NDIM >::get_thresh(), physical_B(), potential_radius(), madness::QCCalculationParametersBase::set_derived_value(), and thresh.

Referenced by madness::Znemo::Znemo().

shift()

double madness::Nemo_complex_Parameters::shift ( ) const

inline

Referenced by madness::Znemo::iterate().

use_v_vector()

bool madness::Nemo_complex_Parameters::use_v_vector ( ) const

inline

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

• znemo.h