madness::Molecule::GeometryParameters Struct Reference

#include <molecule.h>

Inheritance diagram for madness::Molecule::GeometryParameters:

Collaboration diagram for madness::Molecule::GeometryParameters:

Public Member Functions
	GeometryParameters ()
	GeometryParameters (const GeometryParameters &other)=default
	GeometryParameters (World &world, const commandlineparser &parser)
std::string	core_type () const
double	eprec () const
std::vector< double >	field () const
bool	no_orient () const
bool	psp_calc () const
bool	pure_ae () const
void	set_derived_values (const commandlineparser &parser)
void	set_global_convenience_options (const commandlineparser &parser)
std::string	source_name () const
std::string	source_type () const
double	symtol () const
std::string	units () 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
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
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

Static Public Member Functions
static std::string	derive_source_type_from_name (const std::string name, const commandlineparser &parser)
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)

Additional Inherited Members
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={})
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

GeometryParameters() [1/3]

madness::Molecule::GeometryParameters::GeometryParameters ( const GeometryParameters &  other )

default

GeometryParameters() [2/3]

madness::Molecule::GeometryParameters::GeometryParameters ( World &  world, const commandlineparser &  parser  )

inline

References e(), madness::Molecule::print(), madness::QCCalculationParametersBase::read_input_and_commandline_options(), set_derived_values(), and set_global_convenience_options().

GeometryParameters() [3/3]

madness::Molecule::GeometryParameters::GeometryParameters ( )

inline

References madness::QCCalculationParametersBase::ignore_unknown_keys, madness::QCCalculationParametersBase::ignore_unknown_keys_silently, and madness::QCCalculationParametersBase::throw_if_datagroup_not_found.

Member Function Documentation

core_type()

std::string madness::Molecule::GeometryParameters::core_type ( ) const

inline

Referenced by madness::SCF::SCF(), madness::SCF::derivatives(), madness::Molecule::get_structure(), madness::SCF::initial_guess(), and madness::SCF::make_nuclear_potential().

derive_source_type_from_name()

static std::string madness::Molecule::GeometryParameters::derive_source_type_from_name ( const std::string  name, const commandlineparser &  parser  )

inlinestatic

References madness::name(), and madness::commandlineparser::value().

Referenced by set_derived_values().

eprec()

double madness::Molecule::GeometryParameters::eprec ( ) const

inline

Referenced by madness::Molecule::get_eprec(), madness::MolecularEnergy::output_calc_info_schema(), madness::Molecule::read(), and madness::Molecule::read_xyz().

field()

std::vector< double > madness::Molecule::GeometryParameters::field ( ) const

inline

Referenced by madness::Molecule::Molecule().

no_orient()

bool madness::Molecule::GeometryParameters::no_orient ( ) const

inline

Referenced by madness::Molecule::get_structure(), and madness::Znemo::recompute_factors_and_potentials().

psp_calc()

bool madness::Molecule::GeometryParameters::psp_calc ( ) const

inline

Referenced by madness::SCF::initial_guess(), madness::SCF::initial_load_bal(), madness::SCF::loadbal(), madness::SCF::make_nuclear_potential(), and madness::SCF::solve().

pure_ae()

bool madness::Molecule::GeometryParameters::pure_ae ( ) const

inline

Referenced by madness::Nuclear< T, NDIM >::Nuclear(), madness::SCF::apply_potential(), madness::SCF::initial_guess(), madness::SCF::initial_load_bal(), madness::SCF::loadbal(), madness::SCF::make_nuclear_potential(), and madness::SCF::solve().

set_derived_values()

void madness::Molecule::GeometryParameters::set_derived_values ( const commandlineparser &  parser )

inline

References derive_source_type_from_name(), madness::f, madness::Molecule::get_structure_library_path(), madness::QCCalculationParametersBase::is_user_defined(), madness::commandlineparser::key_exists(), MADNESS_EXCEPTION, madness::Molecule::position_stream_in_library(), madness::print(), madness::QCCalculationParametersBase::set_derived_value(), source_name(), source_type(), units(), and madness::commandlineparser::value().

Referenced by GeometryParameters().

set_global_convenience_options()

void madness::Molecule::GeometryParameters::set_global_convenience_options ( const commandlineparser &  parser )

inline

References madness::commandlineparser::key_exists(), madness::QCCalculationParametersBase::set_user_defined_value(), and madness::commandlineparser::value().

Referenced by GeometryParameters().

source_name()

std::string madness::Molecule::GeometryParameters::source_name ( ) const

inline

Referenced by madness::Molecule::get_structure(), and set_derived_values().

source_type()

std::string madness::Molecule::GeometryParameters::source_type ( ) const

inline

Referenced by madness::Molecule::get_structure(), and set_derived_values().

symtol()

double madness::Molecule::GeometryParameters::symtol ( ) const

inline

Referenced by madness::Molecule::orient().

units()

std::string madness::Molecule::GeometryParameters::units ( ) const

inline

Referenced by madness::Molecule::read(), madness::Molecule::read_xyz(), and set_derived_values().

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

• molecule.h