MADNESS 0.10.1
Public Member Functions | List of all members
madness::F12Parameters Class Reference

#include <PNOParameters.h>

Inheritance diagram for madness::F12Parameters:
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Public Member Functions

 F12Parameters (const PNOParameters &param)
 
 F12Parameters (World &world, const commandlineparser &parser, const PNOParameters &param, const std::string &TAG="pno")
 
bool abs_c () const
 
bool abs_u () const
 
std::map< std::string, std::vector< int > > auxbas () const
 
std::string auxbas_file () const
 
double cabs_thresh () const
 
EnergyType energytype () const
 
bool f12 () const
 
double gamma () const
 
std::string get_tag () const override
 
void initialize_f12_parameters ()
 
void set_derived_values ()
 
- Public Member Functions inherited from madness::PNOParameters
 PNOParameters ()
 
 PNOParameters (const QCCalculationParametersBase &param)
 
 PNOParameters (World &world, const commandlineparser &parser, const Molecule &molecule, const std::string &TAG="pno")
 
 PNOParameters (World &world, const commandlineparser &parser, const std::string &TAG="pno")
 
std::vector< int > active_pairs_of_orbital () const
 
PairType adaptive_solver () const
 
template<typename T >
T assign_from_string (const std::string &string) const
 
bool canonicalize_pno () const
 
int chunk () const
 
std::vector< std::pair< int, double > > cispd () const
 
double dconv () const
 
bool debug () const
 
bool diagonal () const
 
double econv () const
 
double econv_macro () const
 
double econv_micro () const
 
double econv_pairs () const
 
std::string exchange () const
 
std::string exop () const
 
bool exop_trigo () const
 
bool f12 () const
 
std::size_t freeze () const
 
std::vector< std::pair< int, int > > freeze_pairs () const
 
std::vector< int > freeze_pairs_of_orbital () const
 
std::string get_tag () const override
 
GuessType guesstype () const
 
void initialize_pno_parameters ()
 
bool kain () const
 
std::size_t kain_subspace () const
 
int maxiter () const
 
int maxiter_macro () const
 
int maxiter_micro () const
 
int maxiter_t () const
 
int maxrank () const
 
PairType no_compute () const
 
PairType no_guess () const
 
PairType no_opt () const
 
bool no_opt_in_first_iteration () const
 
double op_thresh () const
 
std::map< std::string, std::vector< int > > partial_wave (const std::string &key="partial_wave") const
 
std::string predefined_guess () const
 
std::vector< std::vector< double > > protocol () const
 
int rank_increase () const
 
PairType restart () const
 
bool save_pnos () const
 
void set_derived_values (const Molecule &molecule)
 
double thresh () const
 
double tpno () const
 
double tpno_tight () 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 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, 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={})
 
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

◆ F12Parameters() [1/2]

madness::F12Parameters::F12Parameters ( const PNOParameters &  param)
inline

References initialize_f12_parameters().

◆ F12Parameters() [2/2]

madness::F12Parameters::F12Parameters ( World &  world,
const commandlineparser &  parser,
const PNOParameters &  param,
const std::string &  TAG = "pno" 
)
inline

References initialize_f12_parameters(), and madness::QCCalculationParametersBase::read_input_and_commandline_options().

Member Function Documentation

◆ abs_c()

bool madness::F12Parameters::abs_c ( ) const
inline

Referenced by madness::F12Potentials::compute_f12_correction().

◆ abs_u()

bool madness::F12Parameters::abs_u ( ) const
inline

Referenced by madness::F12Potentials::compute_f12_correction().

◆ auxbas()

std::map< std::string, std::vector< int > > madness::F12Parameters::auxbas ( ) const
inline

References madness::PNOParameters::partial_wave().

Referenced by madness::F12Potentials::compute_hylleraas_f12_energies().

◆ auxbas_file()

std::string madness::F12Parameters::auxbas_file ( ) const
inline

Referenced by madness::F12Potentials::compute_hylleraas_f12_energies(), and madness::F12Potentials::read_cabs_from_file().

◆ cabs_thresh()

double madness::F12Parameters::cabs_thresh ( ) const
inline

◆ energytype()

EnergyType madness::F12Parameters::energytype ( ) const
inline

References MADNESS_ASSERT, and madness::UNKNOWN_ENERGYTYPE.

Referenced by madness::F12Potentials::compute_f12_energies(), madness::F12Potentials::compute_f12_energies(), madness::PNO::energytype(), set_derived_values(), and madness::PNO::solve_mp2().

◆ f12()

bool madness::F12Parameters::f12 ( ) const
inline

◆ gamma()

double madness::F12Parameters::gamma ( ) const
inline

Referenced by madness::F12Potentials::F12Potentials(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), madness::F12Potentials::convolve_with_fg(), madness::F12Potentials::convolve_with_fg(), madness::F12Potentials::convolve_with_fU(), madness::F12Potentials::convolve_with_local_U(), and madness::F12Potentials::convolve_with_nonlocal_U().

◆ get_tag()

std::string madness::F12Parameters::get_tag ( ) const
inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

◆ initialize_f12_parameters()

void madness::F12Parameters::initialize_f12_parameters ( )
inline

Referenced by F12Parameters(), and F12Parameters().

◆ set_derived_values()

void madness::F12Parameters::set_derived_values ( )
inline

References energytype(), madness::HYLLERAAS_ENERGYTYPE, madness::QCCalculationParametersBase::set_derived_value(), and madness::PNOParameters::thresh().

The documentation for this class was generated from the following file:
Generated on Tue Oct 28 2025 18:18:38 for MADNESS by doxygen 1.9.8