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

#include <PNOParameters.h>

Inheritance diagram for madness::PNOParameters:
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Collaboration diagram for madness::PNOParameters:
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Public Member Functions

 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
 
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
 
QCParameterget_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
 

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, 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 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

◆ PNOParameters() [1/4]

madness::PNOParameters::PNOParameters ( )
inline

◆ PNOParameters() [2/4]

madness::PNOParameters::PNOParameters ( const QCCalculationParametersBase param)
inline

◆ PNOParameters() [3/4]

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

◆ PNOParameters() [4/4]

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

Member Function Documentation

◆ active_pairs_of_orbital()

std::vector< int > madness::PNOParameters::active_pairs_of_orbital ( ) const
inline

◆ adaptive_solver()

PairType madness::PNOParameters::adaptive_solver ( ) const
inline

◆ assign_from_string()

template<typename T >
T madness::PNOParameters::assign_from_string ( const std::string &  string) const
inline

References T().

◆ canonicalize_pno()

bool madness::PNOParameters::canonicalize_pno ( ) const
inline

◆ chunk()

int madness::PNOParameters::chunk ( ) const
inline

◆ cispd()

std::vector< std::pair< int, double > > madness::PNOParameters::cispd ( ) const
inline

References energy.

Referenced by madness::PNO::solve(), and madness::PNO::solve_cispd().

◆ dconv()

double madness::PNOParameters::dconv ( ) const
inline

◆ debug()

bool madness::PNOParameters::debug ( ) const
inline

◆ diagonal()

bool madness::PNOParameters::diagonal ( ) const
inline

◆ econv()

double madness::PNOParameters::econv ( ) const
inline

References econv_micro().

◆ econv_macro()

double madness::PNOParameters::econv_macro ( ) const
inline

◆ econv_micro()

double madness::PNOParameters::econv_micro ( ) const
inline

◆ econv_pairs()

double madness::PNOParameters::econv_pairs ( ) const
inline

◆ exchange()

std::string madness::PNOParameters::exchange ( ) const
inline

◆ exop()

std::string madness::PNOParameters::exop ( ) const
inline

◆ exop_trigo()

bool madness::PNOParameters::exop_trigo ( ) const
inline

◆ f12()

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

◆ freeze()

std::size_t madness::PNOParameters::freeze ( ) const
inline

◆ freeze_pairs()

std::vector< std::pair< int, int > > madness::PNOParameters::freeze_pairs ( ) const
inline

◆ freeze_pairs_of_orbital()

std::vector< int > madness::PNOParameters::freeze_pairs_of_orbital ( ) const
inline

◆ guesstype()

GuessType madness::PNOParameters::guesstype ( ) const
inline

◆ initialize_pno_parameters()

void madness::PNOParameters::initialize_pno_parameters ( )
inline

◆ kain()

bool madness::PNOParameters::kain ( ) const
inline

Referenced by madness::PNO::t_solve().

◆ kain_subspace()

std::size_t madness::PNOParameters::kain_subspace ( ) const
inline

Referenced by madness::PNO::t_solve().

◆ maxiter()

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

◆ maxiter_macro()

int madness::PNOParameters::maxiter_macro ( ) const
inline

◆ maxiter_micro()

int madness::PNOParameters::maxiter_micro ( ) const
inline

◆ maxiter_t()

int madness::PNOParameters::maxiter_t ( ) const
inline

Referenced by madness::PNO::t_solve().

◆ maxrank()

int madness::PNOParameters::maxrank ( ) const
inline

◆ no_compute()

PairType madness::PNOParameters::no_compute ( ) const
inline

◆ no_guess()

PairType madness::PNOParameters::no_guess ( ) const
inline

◆ no_opt()

PairType madness::PNOParameters::no_opt ( ) const
inline

◆ no_opt_in_first_iteration()

bool madness::PNOParameters::no_opt_in_first_iteration ( ) const
inline

◆ op_thresh()

double madness::PNOParameters::op_thresh ( ) const
inline

◆ partial_wave()

std::map< std::string, std::vector< int > > madness::PNOParameters::partial_wave ( const std::string &  key = "partial_wave") const
inline

◆ predefined_guess()

std::string madness::PNOParameters::predefined_guess ( ) const
inline

◆ protocol()

std::vector< std::vector< double > > madness::PNOParameters::protocol ( ) const
inline

◆ rank_increase()

int madness::PNOParameters::rank_increase ( ) const
inline

◆ restart()

PairType madness::PNOParameters::restart ( ) const
inline

◆ save_pnos()

bool madness::PNOParameters::save_pnos ( ) const
inline

◆ set_derived_values()

void madness::PNOParameters::set_derived_values ( const Molecule molecule)
inline

◆ thresh()

double madness::PNOParameters::thresh ( ) const
inline

◆ tpno()

double madness::PNOParameters::tpno ( ) const
inline

◆ tpno_tight()

double madness::PNOParameters::tpno_tight ( ) const
inline

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