madness::PNOParameters Class Reference

#include <PNOParameters.h>

Inheritance diagram for madness::PNOParameters:

Collaboration diagram for madness::PNOParameters:

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
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

PNOParameters() [1/4]

madness::PNOParameters::PNOParameters ( )

inline

References initialize_pno_parameters().

PNOParameters() [2/4]

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

inline

References initialize_pno_parameters().

PNOParameters() [3/4]

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

inline

References initialize_pno_parameters(), madness::nonlinear_vector_solver(), and madness::QCCalculationParametersBase::read_input_and_commandline_options().

PNOParameters() [4/4]

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

inline

References initialize_pno_parameters(), molecule, madness::nonlinear_vector_solver(), madness::QCCalculationParametersBase::read_input_and_commandline_options(), and set_derived_values().

Member Function Documentation

active_pairs_of_orbital()

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

inline

References madness::nonlinear_vector_solver().

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

adaptive_solver()

PairType madness::PNOParameters::adaptive_solver ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::iterate_pairs(), and set_derived_values().

assign_from_string()

template<typename T >

T madness::PNOParameters::assign_from_string ( const std::string &  string ) const

inline

References madness::nonlinear_vector_solver(), and T().

canonicalize_pno()

bool madness::PNOParameters::canonicalize_pno ( ) const

inline

References madness::nonlinear_vector_solver().

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

chunk()

int madness::PNOParameters::chunk ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::iterate_pairs_internal(), and madness::PNO::update_pno().

cispd()

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

inline

References energy, and madness::nonlinear_vector_solver().

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

dconv()

double madness::PNOParameters::dconv ( ) const

inline

References madness::nonlinear_vector_solver().

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

debug()

bool madness::PNOParameters::debug ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::F12Potentials::compute_fQc_integrals_ij(), madness::F12Potentials::compute_fQU_integrals(), madness::F12Potentials::convolve_with_fU(), madness::PNO::solve(), madness::PNO::t_solve(), and madness::PNO::update_pno().

diagonal()

bool madness::PNOParameters::diagonal ( ) const

inline

References madness::nonlinear_vector_solver().

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

econv()

double madness::PNOParameters::econv ( ) const

inline

References econv_micro().

econv_macro()

double madness::PNOParameters::econv_macro ( ) const

inline

References madness::nonlinear_vector_solver().

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

econv_micro()

double madness::PNOParameters::econv_micro ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::adaptive_solver(), econv(), and madness::PNO::iterate_pairs().

econv_pairs()

double madness::PNOParameters::econv_pairs ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::adaptive_solver(), and madness::PNO::freeze_insignificant_pairs().

exchange()

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

inline

References madness::nonlinear_vector_solver().

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

exop()

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

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::adaptive_solver(), and madness::PNO::guess_virtuals().

exop_trigo()

bool madness::PNOParameters::exop_trigo ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::grow_rank(), and madness::PNO::guess_virtuals().

f12()

bool madness::PNOParameters::f12 ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::compute_cispd_f12_correction_gs(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_matrix(), madness::PNO::compute_fluctuation_potential(), madness::PNO::compute_V_aj_i(), madness::PNO::compute_Vreg_aj_i(), madness::PNO::compute_Vreg_aj_i(), madness::PNO::energytype(), madness::PNO::solve(), madness::PNO::solve_cispd(), and madness::PNO::solve_mp2().

freeze()

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

inline

References madness::nonlinear_vector_solver().

Referenced by madness::F12Potentials::F12Potentials(), madness::PNO::PNO(), madness::PNO::freeze_insignificant_pairs(), madness::PNO::grow_rank(), madness::F12Potentials::initialize_active_mos(), madness::PNO::initialize_pairs(), madness::PNO::iterate_pairs_internal(), madness::PNO::nact(), madness::PNO::oit(), madness::F12Potentials::pit(), madness::F12Potentials::print_pair_energies(), set_derived_values(), and madness::PNO::solve_cispd().

freeze_pairs()

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

inline

References madness::nonlinear_vector_solver().

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

freeze_pairs_of_orbital()

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

inline

References madness::nonlinear_vector_solver().

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

get_tag()

std::string madness::PNOParameters::get_tag ( ) const

inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

guesstype()

GuessType madness::PNOParameters::guesstype ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::guess_virtuals(), madness::PNO::initialize_pairs(), and madness::PNO::iterate_pairs().

initialize_pno_parameters()

void madness::PNOParameters::initialize_pno_parameters ( )

inline

References madness::nonlinear_vector_solver().

Referenced by PNOParameters(), PNOParameters(), PNOParameters(), and PNOParameters().

kain()

bool madness::PNOParameters::kain ( ) const

inline

References madness::nonlinear_vector_solver().

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

kain_subspace()

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

inline

References madness::nonlinear_vector_solver().

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

maxiter()

int madness::PNOParameters::maxiter ( ) const

inline

References maxiter_micro().

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

maxiter_macro()

int madness::PNOParameters::maxiter_macro ( ) const

inline

References madness::nonlinear_vector_solver().

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

maxiter_micro()

int madness::PNOParameters::maxiter_micro ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::adaptive_solver(), madness::PNO::iterate_pairs(), and maxiter().

maxiter_t()

int madness::PNOParameters::maxiter_t ( ) const

inline

References madness::nonlinear_vector_solver().

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

maxrank()

int madness::PNOParameters::maxrank ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::adaptive_solver(), madness::PNO::grow_rank(), madness::PNO::initialize_pairs(), and madness::PNO::iterate_pairs().

no_compute()

PairType madness::PNOParameters::no_compute ( ) const

inline

References madness::nonlinear_vector_solver().

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

no_guess()

PairType madness::PNOParameters::no_guess ( ) const

inline

References madness::nonlinear_vector_solver().

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

no_opt()

PairType madness::PNOParameters::no_opt ( ) const

inline

References madness::nonlinear_vector_solver().

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

no_opt_in_first_iteration()

bool madness::PNOParameters::no_opt_in_first_iteration ( ) const

inline

References madness::nonlinear_vector_solver().

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

op_thresh()

double madness::PNOParameters::op_thresh ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::F12Potentials::F12Potentials(), madness::PNO::PNO(), and madness::PNO::make_bsh_operators().

partial_wave()

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

inline

References MADNESS_ASSERT, and madness::nonlinear_vector_solver().

Referenced by madness::F12Parameters::auxbas(), and madness::PNO::guess_virtuals().

predefined_guess()

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

inline

References madness::nonlinear_vector_solver().

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

protocol()

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

inline

References madness::nonlinear_vector_solver().

rank_increase()

int madness::PNOParameters::rank_increase ( ) const

inline

References madness::nonlinear_vector_solver().

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

restart()

PairType madness::PNOParameters::restart ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::initialize_pairs(), madness::PNO::is_guess_from_scratch(), and madness::PNO::iterate_pairs_internal().

save_pnos()

bool madness::PNOParameters::save_pnos ( ) const

inline

References madness::nonlinear_vector_solver().

set_derived_values()

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

inline

References adaptive_solver(), freeze(), gt(), molecule, madness::nonlinear_vector_solver(), madness::QCCalculationParametersBase::set_derived_value(), thresh(), and tpno().

Referenced by PNOParameters().

thresh()

double madness::PNOParameters::thresh ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::compute_CIS_potentials(), madness::F12Potentials::compute_hylleraas_f12_energies(), madness::PNO::compute_V_aj_i(), madness::PNO::compute_Vreg_aj_i(), madness::PNO::freeze_insignificant_pairs(), madness::PNO::initialize_pairs(), madness::F12Parameters::set_derived_values(), set_derived_values(), madness::PNO::solve(), and madness::PNO::truncate_pairs().

tpno()

double madness::PNOParameters::tpno ( ) const

inline

References madness::nonlinear_vector_solver().

Referenced by madness::PNO::iterate_pairs_internal(), and set_derived_values().

tpno_tight()

double madness::PNOParameters::tpno_tight ( ) const

inline

References madness::nonlinear_vector_solver().

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

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

• PNOParameters.h