MADNESS 0.10.1
Public Member Functions | List of all members
madness::MolecularOptimizationParameters Class Reference

#include <molecular_optimizer.h>

Inheritance diagram for madness::MolecularOptimizationParameters:
Inheritance graph
[legend]
Collaboration diagram for madness::MolecularOptimizationParameters:
Collaboration graph
[legend]

Public Member Functions

 MolecularOptimizationParameters ()
 ctor reading out the input file
 
 MolecularOptimizationParameters (World &world, const commandlineparser &parser)
 
std::string cg_method () const
 
std::string get_tag () const override
 
double gradient_precision () const
 
int maxiter () const
 
bool printtest () const
 
std::vector< std::string > remove_dof () const
 
void set_derived_values ()
 
double tol () const
 
std::string update () const
 
double value_precision () 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
 
QCParameterget_parameter (const std::string key)
 
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)
 

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, QCParameterParameterContainerT
 
- Protected Member Functions inherited from madness::QCCalculationParametersBase
 QCCalculationParametersBase ()
 ctor for testing
 
 QCCalculationParametersBase (const QCCalculationParametersBase &other)
 copy ctor
 
virtual ~QCCalculationParametersBase ()
 destructor
 
const QCParameterget_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 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

◆ MolecularOptimizationParameters() [1/2]

madness::MolecularOptimizationParameters::MolecularOptimizationParameters ( )
inline

ctor reading out the input file

◆ MolecularOptimizationParameters() [2/2]

madness::MolecularOptimizationParameters::MolecularOptimizationParameters ( World world,
const commandlineparser parser 
)
inline

Member Function Documentation

◆ cg_method()

std::string madness::MolecularOptimizationParameters::cg_method ( ) const
inline

◆ get_tag()

std::string madness::MolecularOptimizationParameters::get_tag ( ) const
inlineoverridevirtual

◆ gradient_precision()

double madness::MolecularOptimizationParameters::gradient_precision ( ) const
inline

◆ maxiter()

int madness::MolecularOptimizationParameters::maxiter ( ) const
inline

◆ printtest()

bool madness::MolecularOptimizationParameters::printtest ( ) const
inline

◆ remove_dof()

std::vector< std::string > madness::MolecularOptimizationParameters::remove_dof ( ) const
inline

◆ set_derived_values()

void madness::MolecularOptimizationParameters::set_derived_values ( )
inline

◆ tol()

double madness::MolecularOptimizationParameters::tol ( ) const
inline

◆ update()

std::string madness::MolecularOptimizationParameters::update ( ) const
inline

◆ value_precision()

double madness::MolecularOptimizationParameters::value_precision ( ) const
inline

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