MADNESS  0.10.1
Public Member Functions | Static Public Member Functions | List of all members
madness::Molecule::GeometryParameters Struct Reference

#include <molecule.h>

Inheritance diagram for madness::Molecule::GeometryParameters:
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Collaboration diagram for madness::Molecule::GeometryParameters:
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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 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
 

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 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

◆ 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::QCCalculationParametersBase::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().

The documentation for this struct was generated from the following file:
Generated on Sat Oct 26 2024 16:26:25 for MADNESS by doxygen 1.9.1