madness::CalculationParameters Struct Reference

#include <CalculationParameters.h>

Inheritance diagram for madness::CalculationParameters:

Collaboration diagram for madness::CalculationParameters:

Public Member Functions
	CalculationParameters ()
	ctor reading out the input file
	CalculationParameters (const CalculationParameters &other)=default
	CalculationParameters (World &world, const commandlineparser &parser)
std::string	ac_data () const
std::string	algopt () const
std::string	aobasis () const
double	charge () const
bool	converge_bsh_residual () const
bool	converge_density () const
bool	converge_each_energy () const
bool	converge_total_energy () const
double	dconv () const
std::string	deriv () const
bool	derivatives () const
std::string	dft_deriv () const
bool	dipole () const
bool	do_localize () const
bool	do_symmetry () const
double	econv () const
bool	ginitial_hessian () const
int	gmaxiter () const
bool	gopt () const
double	gprec () const
double	gtol () const
double	gval () const
bool	have_beta () const
std::string	hfexalg () const
int	k () const
double	L () const
double	lo () const
int	loadbalparts () const
std::string	localize_method () const
bool	localize_pm () const
int	maxiter () const
double	maxrotn () const
int	maxsub () const
int	nalpha () const
int	nbeta () const
int	nmo_alpha () const
int	nmo_beta () const
bool	no_compute () const
int	nopen () const
int	nv_factor () const
int	nvalpha () const
int	nvbeta () const
std::string	nwfile () const
double	orbitalshift () const
std::string	pcm_data () const
Tensor< double >	plot_cell () const
std::string	pointgroup () const
std::string	prefix () const
int	print_level () const
std::vector< double >	protocol () const
virtual void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
bool	restart () const
bool	restart_cphf () const
bool	restartao () const
bool	save () const
void	set_derived_values (const Molecule &molecule, const AtomicBasisSet &aobasis, const commandlineparser &parser)
bool	spin_restricted () const
int	vnucextra () const
std::string	xc () 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
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, 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={})
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

CalculationParameters() [1/3]

madness::CalculationParameters::CalculationParameters ( const CalculationParameters &  other )

default

CalculationParameters() [2/3]

madness::CalculationParameters::CalculationParameters ( World &  world, const commandlineparser &  parser  )

inline

References madness::commandlineparser::key_exists(), read_input_and_commandline_options(), and madness::QCCalculationParametersBase::set_user_defined_value().

CalculationParameters() [3/3]

madness::CalculationParameters::CalculationParameters ( )

inline

ctor reading out the input file

Member Function Documentation

ac_data()

std::string madness::CalculationParameters::ac_data ( ) const

inline

Referenced by madness::Nemo::do_ac().

algopt()

std::string madness::CalculationParameters::algopt ( ) const

inline

Referenced by main().

aobasis()

std::string madness::CalculationParameters::aobasis ( ) const

inline

Referenced by madness::SCF::SCF(), madness::Znemo::Znemo(), set_derived_values(), and madness::MolecularEnergy::value().

charge()

double madness::CalculationParameters::charge ( ) const

inline

Referenced by madness::Nemo::compute_nemo_potentials(), madness::Nemo::make_fock_operator(), and set_derived_values().

converge_bsh_residual()

bool madness::CalculationParameters::converge_bsh_residual ( ) const

inline

converge_density()

bool madness::CalculationParameters::converge_density ( ) const

inline

converge_each_energy()

bool madness::CalculationParameters::converge_each_energy ( ) const

inline

converge_total_energy()

bool madness::CalculationParameters::converge_total_energy ( ) const

inline

dconv()

double madness::CalculationParameters::dconv ( ) const

inline

Referenced by madness::Znemo::iterate(), madness::OEP::iterate(), madness::MolecularEnergy::output_calc_info_schema(), Calculation::set_protocol(), madness::SCF::set_protocol(), madness::SCF::solve(), and Calculation::update().

deriv()

std::string madness::CalculationParameters::deriv ( ) const

inline

Referenced by madness::SCF::set_protocol().

derivatives()

bool madness::CalculationParameters::derivatives ( ) const

inline

Referenced by main().

dft_deriv()

std::string madness::CalculationParameters::dft_deriv ( ) const

inline

Referenced by madness::SCF::apply_potential(), madness::OEP::compute_Pauli_kinetic_density(), and madness::OEP::compute_total_kinetic_density().

dipole()

bool madness::CalculationParameters::dipole ( ) const

inline

Referenced by main().

do_localize()

bool madness::CalculationParameters::do_localize ( ) const

inline

References localize_method().

Referenced by madness::OEP::compute_and_print_final_energies(), madness::OEP::iterate(), set_derived_values(), madness::Nemo::solve(), madness::SCF::solve(), and madness::Nemo::solve_cphf().

do_symmetry()

bool madness::CalculationParameters::do_symmetry ( ) const

inline

References pointgroup().

Referenced by set_derived_values().

econv()

double madness::CalculationParameters::econv ( ) const

inline

Referenced by madness::Coulomb< T, NDIM >::Coulomb(), madness::Znemo::Znemo(), madness::OEP::analyze(), madness::Znemo::analyze(), madness::Nemo::compute_all_cphf(), madness::Znemo::iterate(), madness::OEP::iterate(), madness::MolecularEnergy::output_calc_info_schema(), madness::Znemo::recompute_factors_and_potentials(), madness::OEP::selftest(), madness::OEP_Parameters::set_derived_values(), madness::Nemo::solve(), madness::SCF::solve(), madness::Znemo::test_landau_wave_function(), madness::Nemo::value(), madness::OEP::value(), and madness::Znemo::value().

ginitial_hessian()

bool madness::CalculationParameters::ginitial_hessian ( ) const

inline

gmaxiter()

int madness::CalculationParameters::gmaxiter ( ) const

inline

Referenced by main().

gopt()

bool madness::CalculationParameters::gopt ( ) const

inline

Referenced by main().

gprec()

double madness::CalculationParameters::gprec ( ) const

inline

Referenced by main().

gtol()

double madness::CalculationParameters::gtol ( ) const

inline

Referenced by main().

gval()

double madness::CalculationParameters::gval ( ) const

inline

Referenced by main().

have_beta()

bool madness::CalculationParameters::have_beta ( ) const

inline

References nbeta(), and spin_restricted().

Referenced by madness::Znemo::hcore_guess(), madness::Znemo::read_real_guess(), and madness::Znemo::read_restartaodata().

hfexalg()

std::string madness::CalculationParameters::hfexalg ( ) const

inline

Referenced by madness::SCF::apply_potential().

k()

int madness::CalculationParameters::k ( ) const

inline

Referenced by madness::Znemo::Znemo(), and madness::SCF::set_protocol().

L()

double madness::CalculationParameters::L ( ) const

inline

Referenced by Calculation::Calculation(), madness::SCF::SCF(), madness::Znemo::Znemo(), madness::SCF::load_mos(), madness::SCF::save_mos(), and madness::SCF::set_protocol().

lo()

double madness::CalculationParameters::lo ( ) const

inline

Referenced by madness::Coulomb< T, NDIM >::Coulomb(), madness::Znemo::Znemo(), madness::OEP::compute_and_print_final_energies(), madness::OEP::compute_exchange_potential(), madness::Znemo::compute_potentials(), madness::Znemo::compute_residuals(), madness::SCF::make_bsh_operators(), madness::Nemo::make_cphf_constant_term(), madness::Znemo::recompute_factors_and_potentials(), madness::Nemo::set_protocol(), Calculation::set_protocol(), madness::SCF::set_protocol(), and madness::Nemo::solve_cphf().

loadbalparts()

int madness::CalculationParameters::loadbalparts ( ) const

inline

Referenced by madness::SCF::initial_load_bal(), madness::SCF::loadbal(), main(), and madness::SCF::make_fock_matrix().

localize_method()

std::string madness::CalculationParameters::localize_method ( ) const

inline

Referenced by do_localize(), madness::SCF::load_mos(), localize_pm(), madness::SCF::save_mos(), set_derived_values(), and madness::SCF::solve().

localize_pm()

bool madness::CalculationParameters::localize_pm ( ) const

inline

References localize_method().

Referenced by madness::SCF::group_orbital_sets().

maxiter()

int madness::CalculationParameters::maxiter ( ) const

inline

Referenced by madness::Znemo::iterate(), madness::Nemo::solve(), and madness::SCF::solve().

maxrotn()

double madness::CalculationParameters::maxrotn ( ) const

inline

Referenced by madness::Znemo::do_step_restriction(), and madness::SCF::do_step_restriction().

maxsub()

int madness::CalculationParameters::maxsub ( ) const

inline

Referenced by madness::Znemo::iterate(), madness::OEP::iterate(), and madness::SCF::update_subspace().

nalpha()

int madness::CalculationParameters::nalpha ( ) const

inline

Referenced by madness::OEP::compute_slater_potential(), madness::Znemo::custom_guess(), madness::SCF::diag_fock_matrix(), madness::SCF::do_plots(), madness::Znemo::get_initial_orbitals(), madness::SCF::initial_guess(), madness::SCF::output_calc_info_schema(), madness::Znemo::read_complex_guess(), madness::Znemo::read_explicit_guess_functions(), madness::Znemo::read_real_guess(), madness::SCF::restart_aos(), set_derived_values(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().

nbeta()

int madness::CalculationParameters::nbeta ( ) const

inline

Referenced by madness::XCOperator< T, NDIM >::XCOperator(), madness::OEP::compute_slater_potential(), madness::Znemo::custom_guess(), madness::SCF::derivatives(), madness::SCF::do_plots(), madness::Znemo::get_initial_orbitals(), have_beta(), madness::Znemo::have_beta(), madness::SCF::initial_guess(), madness::SCF::loadbal(), main(), madness::SCF::output_calc_info_schema(), madness::SCF::project(), madness::Znemo::read_complex_guess(), madness::Znemo::read_explicit_guess_functions(), madness::Znemo::read_real_guess(), madness::SCF::restart_aos(), set_derived_values(), madness::SCF::solve(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().

nmo_alpha()

int madness::CalculationParameters::nmo_alpha ( ) const

inline

Referenced by madness::Znemo::hcore_guess(), madness::SCF::initial_guess(), madness::SCF::load_mos(), madness::SCF::output_calc_info_schema(), madness::SCF::restart_aos(), set_derived_values(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().

nmo_beta()

int madness::CalculationParameters::nmo_beta ( ) const

inline

Referenced by madness::Znemo::hcore_guess(), madness::SCF::initial_guess(), madness::SCF::load_mos(), madness::SCF::output_calc_info_schema(), madness::Znemo::read_real_guess(), madness::SCF::restart_aos(), set_derived_values(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().

no_compute()

bool madness::CalculationParameters::no_compute ( ) const

inline

Referenced by madness::Nemo::value(), and madness::MolecularEnergy::value().

nopen()

int madness::CalculationParameters::nopen ( ) const

inline

Referenced by set_derived_values().

nv_factor()

int madness::CalculationParameters::nv_factor ( ) const

inline

Referenced by madness::MolecularEnergy::value().

nvalpha()

int madness::CalculationParameters::nvalpha ( ) const

inline

Referenced by set_derived_values().

nvbeta()

int madness::CalculationParameters::nvbeta ( ) const

inline

Referenced by set_derived_values().

nwfile()

std::string madness::CalculationParameters::nwfile ( ) const

inline

Referenced by madness::SCF::SCF(), madness::SCF::initial_guess(), madness::SCF::save_mos(), set_derived_values(), and madness::SCF::solve().

orbitalshift()

double madness::CalculationParameters::orbitalshift ( ) const

inline

Referenced by madness::Nemo::solve().

pcm_data()

std::string madness::CalculationParameters::pcm_data ( ) const

inline

Referenced by madness::Nemo::Nemo(), madness::Nemo::do_pcm(), madness::SCF::solve(), and madness::MolecularEnergy::value().

plot_cell()

Tensor< double > madness::CalculationParameters::plot_cell ( ) const

inline

Referenced by madness::SCF::do_plots().

pointgroup()

std::string madness::CalculationParameters::pointgroup ( ) const

inline

Referenced by madness::Nemo::Nemo(), do_symmetry(), and madness::OEP::save_restartdata().

prefix()

std::string madness::CalculationParameters::prefix ( ) const

inline

Referenced by madness::TDHF::filename_for_roots(), madness::SCF::load_mos(), madness::SCF::output_calc_info_schema(), madness::OEP::output_calc_info_schema(), madness::Znemo::output_calc_info_schema(), madness::SCF::restart_aos(), madness::SCF::save_mos(), set_derived_values(), and madness::SCF::solve().

print_level()

int madness::CalculationParameters::print_level ( ) const

inline

Referenced by madness::SCF::SCF(), madness::Znemo::analyze(), madness::SCF::apply_potential(), madness::Nemo::compute_all_cphf(), madness::Nemo::compute_energy_regularized(), madness::Nemo::compute_nemo_potentials(), madness::SCF::compute_residual(), madness::SCF::derivatives(), madness::SCF::dipole(), madness::SCF::do_step_restriction(), madness::SCF::group_orbital_sets(), madness::Nemo::hessian(), madness::SCF::initial_guess(), madness::OEP::iterate(), main(), madness::SCF::make_bsh_operators(), madness::SCF::orthonormalize(), madness::SCF::orthonormalize(), madness::Nemo::set_protocol(), madness::SCF::set_protocol(), madness::Nemo::solve(), madness::SCF::solve(), madness::SCF::update_subspace(), and madness::Nemo::value().

protocol()

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

inline

Referenced by main(), and madness::MolecularEnergy::value().

read_input_and_commandline_options()

virtual void madness::QCCalculationParametersBase::read_input_and_commandline_options ( World &  world, const commandlineparser &  parser, const std::string  tag  )

inlinevirtual

Reimplemented from madness::QCCalculationParametersBase.

Referenced by CalculationParameters(), madness::Nemo::Nemo(), madness::Znemo::Znemo(), dnuclear_anchor_test(), and nuclear_anchor_test().

restart()

bool madness::CalculationParameters::restart ( ) const

inline

Referenced by madness::SCF::initial_guess(), madness::Nemo::value(), and madness::MolecularEnergy::value().

restart_cphf()

bool madness::CalculationParameters::restart_cphf ( ) const

inline

Referenced by madness::Nemo::compute_all_cphf().

restartao()

bool madness::CalculationParameters::restartao ( ) const

inline

Referenced by madness::MolecularEnergy::value().

save()

bool madness::CalculationParameters::save ( ) const

inline

Referenced by madness::Nemo::solve(), and madness::MolecularEnergy::value().

set_derived_values()

void madness::CalculationParameters::set_derived_values ( const Molecule &  molecule, const AtomicBasisSet &  aobasis, const commandlineparser &  parser  )

inline

References aobasis(), madness::commandlineparser::base_name(), charge(), do_localize(), do_symmetry(), e(), madness::error(), localize_method(), molecule, nalpha(), nbeta(), nmo_alpha(), nmo_beta(), nopen(), nvalpha(), nvbeta(), nwfile(), prefix(), madness::commandlineparser::remove_extension(), madness::QCCalculationParametersBase::set_derived_value(), and madness::commandlineparser::value().

Referenced by madness::SCF::SCF(), and madness::Znemo::Znemo().

spin_restricted()

bool madness::CalculationParameters::spin_restricted ( ) const

inline

Referenced by madness::SCF::SCF(), madness::XCOperator< T, NDIM >::XCOperator(), madness::XCOperator< T, NDIM >::XCOperator(), madness::Znemo::compute_energy(), madness::Znemo::compute_nemo_density(), madness::Znemo::compute_nemo_spin_density(), madness::SCF::derivatives(), madness::SCF::do_plots(), madness::MolecularEnergy::energy_and_gradient(), madness::Nemo::get_coulomb_potential(), madness::MolecularEnergy::gradient(), have_beta(), madness::Znemo::have_beta(), madness::SCF::initial_guess(), madness::SCF::load_mos(), madness::SCF::loadbal(), main(), madness::Nemo::make_fock_operator(), madness::SCF::output_calc_info_schema(), madness::SCF::project(), madness::SCF::restart_aos(), madness::SCF::save_mos(), madness::SCF::solve(), madness::Nemo::solve_cphf(), madness::SCF::update_subspace(), and madness::MolecularEnergy::value().

vnucextra()

int madness::CalculationParameters::vnucextra ( ) const

inline

Referenced by madness::SCF::initial_guess(), madness::SCF::initial_load_bal(), and madness::SCF::loadbal().

xc()

std::string madness::CalculationParameters::xc ( ) const

inline

Referenced by madness::SCF::SCF(), madness::XCOperator< T, NDIM >::XCOperator(), madness::XCOperator< T, NDIM >::XCOperator(), madness::Nemo::compute_all_cphf(), madness::SCF::load_mos(), madness::TDHF::make_cis_matrix(), and madness::SCF::save_mos().

---

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

• CalculationParameters.h