#include <CalculationParameters.h>

Inheritance diagram for madness::CalculationParameters:

[legend]

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	aobasis () const
std::vector< double >	aocc () const
std::vector< double >	bocc () const
std::string	bsh_apply () 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
std::string	dispersion () const
bool	dispersion_atm () const
std::string	dispersion_functional () const
bool	do_localize () const
bool	do_symmetry () const
double	econv () const
bool	freeze_occupied () const
std::string	get_tag () const override
bool	have_beta () const
int	hfex_accumulation () const
bool	hfex_cost_aware () const
long	hfex_granularity () 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
std::vector< std::string >	memory () const
int	nalpha () const
int	nbeta () const
int	nmo_alpha () const
int	nmo_beta () const
int	nopen () const
int	nv_extra () const
int	nv_its () const
int	nv_step () 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::vector< std::string >	population () const
std::string	population_basis () const
std::string	population_minbasis () const
std::string	prefix () const
int	print_level () const
std::vector< double >	protocol () const
void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
std::string	restart () const
	the restart keyval as a string; parse with restart_mode_from_string()
bool	restart_cphf () const
bool	save () const
void	set_derived_values (const Molecule &molecule)
bool	spin_restricted () const
int	vnucextra () const
std::string	xc () const
bool	xc_weak_gga () const
Public Member Functions inherited from madness::QCCalculationParametersBase
virtual std::set< std::string >	case_sensitive_keys () const
	keys whose string values must NOT be case-folded
virtual std::set< std::string >	case_sensitive_keys () const
	keys whose string values must NOT be case-folded
bool	file_exists (World &world, std::string filename) const
bool	file_exists (World &world, std::string filename) const
void	from_json (const json &j)
void	from_json (const json &j)
template<typename T>
T	get (const std::string key) const
template<typename T>
T	get (const std::string key) const
ParameterContainerT	get_all_parameters () const
ParameterContainerT	get_all_parameters () const
QCParameter &	get_parameter (const std::string key)
QCParameter &	get_parameter (const std::string key)
hashT	hash () const
hashT	hash () const
bool	is_user_defined (std::string key) const
bool	is_user_defined (std::string key) const
bool	keeps_case (const std::string &key) const
bool	keeps_case (const std::string &key) const
bool	parameter_exists (const 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
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
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... 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
template<typename Tuple>
void	qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) const
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
	read the parameters from the command line and broadcast
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag
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 Archive>
void	serialize (Archive &ar)
template<typename T>
void	set_derived_value (const std::string &key, const T &value)
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)
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
json	to_json () const
	convert all parameters to a json object
void	to_json (json &j) 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
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 T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify `value` for storage, honoring case_sensitive_keys()
template<typename T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify `value` for storage, honoring case_sensitive_keys()
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)

Static Public Attributes
static constexpr char const *	tag = "dft"

Additional Inherited Members
Public Types inherited from madness::QCCalculationParametersBase
using	all_parameter_types
using	all_parameter_types
Static Public Member Functions inherited from madness::QCCalculationParametersBase
static std::string	add_quotes (const std::string arg)
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 (const std::string key, const QCParameter &parameter)
template<typename T>
static bool	check_type_silent (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_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_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)
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)
static std::string	tostring (const bool &arg)
template<typename T>
static std::string	tostring (const T &arg)
template<typename T>
static std::string	tostring (const T &arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_quotes (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
typedef std::map< std::string, QCParameter >	ParameterContainerT
Protected Member Functions inherited from madness::QCCalculationParametersBase
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
virtual	~QCCalculationParametersBase ()
	destructor
virtual	~QCCalculationParametersBase ()
	destructor
const QCParameter &	get_parameter (const std::string &key) const
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>
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)
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>
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 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
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 = false

Constructor & Destructor Documentation

◆ CalculationParameters() [1/3]

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

default

References CalculationParameters().

Referenced by CalculationParameters(), CalculationParameters(), TestCalculationParameters::TestCalculationParameters(), TestCalculationParameters::copy_and_replace_key_in_parameters(), and TestCalculationParameters::make_all_parameters_for_two_keys().

◆ CalculationParameters() [2/3]

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

inline

References CalculationParameters(), read_input_and_commandline_options(), and madness::commandlineparser::value().

◆ CalculationParameters() [3/3]

madness::CalculationParameters::CalculationParameters ( )

inline

ctor reading out the input file

References madness::QCCalculationParametersBase::initialize().

Member Function Documentation

◆ aobasis()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ aocc()

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

inline

References madness::QCCalculationParametersBase::get().

◆ bocc()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ bsh_apply()

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

inline

References madness::QCCalculationParametersBase::get().

◆ charge()

double madness::CalculationParameters::charge ( ) const

inline

References madness::QCCalculationParametersBase::get().

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

◆ converge_bsh_residual()

bool madness::CalculationParameters::converge_bsh_residual ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ converge_density()

bool madness::CalculationParameters::converge_density ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ converge_each_energy()

bool madness::CalculationParameters::converge_each_energy ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ converge_total_energy()

bool madness::CalculationParameters::converge_total_energy ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ dconv()

double madness::CalculationParameters::dconv ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::Znemo::iterate().

◆ deriv()

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

inline

References madness::QCCalculationParametersBase::get().

◆ derivatives()

bool madness::CalculationParameters::derivatives ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ dft_deriv()

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

inline

References madness::QCCalculationParametersBase::get().

◆ dipole()

bool madness::CalculationParameters::dipole ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ dispersion()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ dispersion_atm()

bool madness::CalculationParameters::dispersion_atm ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ dispersion_functional()

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

inline

References madness::QCCalculationParametersBase::get().

◆ do_localize()

bool madness::CalculationParameters::do_localize ( ) const

inline

References localize_method().

Referenced by set_derived_values(), and madness::Nemo::solve().

◆ do_symmetry()

bool madness::CalculationParameters::do_symmetry ( ) const

inline

References pointgroup().

Referenced by set_derived_values().

◆ econv()

double madness::CalculationParameters::econv ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::OEP_Parameters::set_derived_values().

◆ freeze_occupied()

bool madness::CalculationParameters::freeze_occupied ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ get_tag()

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

inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

References tag.

◆ have_beta()

bool madness::CalculationParameters::have_beta ( ) const

inline

References nbeta(), and spin_restricted().

◆ hfex_accumulation()

int madness::CalculationParameters::hfex_accumulation ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ hfex_cost_aware()

bool madness::CalculationParameters::hfex_cost_aware ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ hfex_granularity()

long madness::CalculationParameters::hfex_granularity ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ hfexalg()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by main().

◆ k()

int madness::CalculationParameters::k ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ L()

double madness::CalculationParameters::L ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ lo()

double madness::CalculationParameters::lo ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::Coulomb< T, NDIM >::Coulomb().

◆ loadbalparts()

int madness::CalculationParameters::loadbalparts ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by main().

◆ localize_method()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by do_localize(), and localize_pm().

◆ localize_pm()

bool madness::CalculationParameters::localize_pm ( ) const

inline

References localize_method().

◆ maxiter()

int madness::CalculationParameters::maxiter ( ) const

inline

References madness::QCCalculationParametersBase::get().

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

◆ maxrotn()

double madness::CalculationParameters::maxrotn ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::Znemo::do_step_restriction().

◆ maxsub()

int madness::CalculationParameters::maxsub ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ memory()

std::vector< std::string > madness::CalculationParameters::memory ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ nalpha()

int madness::CalculationParameters::nalpha ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::OEP::compute_slater_potential(), madness::Znemo::get_initial_orbitals(), madness::Znemo::read_explicit_guess_functions(), and set_derived_values().

◆ nbeta()

int madness::CalculationParameters::nbeta ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::XCOperator< T, NDIM >::XCOperator(), madness::OEP::compute_slater_potential(), madness::Znemo::get_initial_orbitals(), have_beta(), madness::Znemo::read_explicit_guess_functions(), and set_derived_values().

◆ nmo_alpha()

int madness::CalculationParameters::nmo_alpha ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ nmo_beta()

int madness::CalculationParameters::nmo_beta ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::Znemo::read_real_guess().

◆ nopen()

int madness::CalculationParameters::nopen ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ nv_extra()

int madness::CalculationParameters::nv_extra ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ nv_its()

int madness::CalculationParameters::nv_its ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ nv_step()

int madness::CalculationParameters::nv_step ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ nvalpha()

int madness::CalculationParameters::nvalpha ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ nvbeta()

int madness::CalculationParameters::nvbeta ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ nwfile()

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

inline

References madness::QCCalculationParametersBase::get().

◆ orbitalshift()

double madness::CalculationParameters::orbitalshift ( ) const

inline

References madness::QCCalculationParametersBase::get().

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

◆ pcm_data()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::Nemo::do_pcm(), and madness::PCMParameters::set_derived_values().

◆ plot_cell()

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

inline

References madness::FunctionDefaults< NDIM >::cell, and madness::QCCalculationParametersBase::get().

◆ pointgroup()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by do_symmetry().

◆ population()

std::vector< std::string > madness::CalculationParameters::population ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by set_derived_values().

◆ population_basis()

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

inline

References madness::QCCalculationParametersBase::get().

◆ population_minbasis()

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

inline

References madness::QCCalculationParametersBase::get().

◆ prefix()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::TDHF::filename_for_roots(), and main().

◆ print_level()

int madness::CalculationParameters::print_level ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::OEP::iterate(), and main().

◆ protocol()

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

inline

References madness::QCCalculationParametersBase::get().

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

◆ read_input_and_commandline_options()

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

inline

Referenced by CalculationParameters().

◆ restart()

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

inline

the restart keyval as a string; parse with restart_mode_from_string()

Returns the spelling rather than the RestartMode enum because RestartPlan.h includes this header, so the dependency cannot run the other way.

References madness::QCCalculationParametersBase::get().

◆ restart_cphf()

bool madness::CalculationParameters::restart_cphf ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ save()

bool madness::CalculationParameters::save ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ set_derived_values()

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

inline

◆ spin_restricted()

bool madness::CalculationParameters::spin_restricted ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::XCOperator< T, NDIM >::XCOperator(), madness::XCOperator< T, NDIM >::XCOperator(), madness::Znemo::compute_energy(), have_beta(), and set_derived_values().

◆ vnucextra()

int madness::CalculationParameters::vnucextra ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ xc()

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

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::XCOperator< T, NDIM >::XCOperator(), madness::XCOperator< T, NDIM >::XCOperator(), madness::TDHF::make_cis_matrix(), and set_derived_values().

◆ xc_weak_gga()

bool madness::CalculationParameters::xc_weak_gga ( ) const

inline

References madness::QCCalculationParametersBase::get().

Member Data Documentation

◆ tag

char const* madness::CalculationParameters::tag = "dft"

staticconstexpr

Referenced by get_tag().

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

CalculationParameters.h

Public Member Functions

Static Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ CalculationParameters() [1/3]

◆ CalculationParameters() [2/3]

◆ CalculationParameters() [3/3]

Member Function Documentation

◆ aobasis()

◆ aocc()

◆ bocc()

◆ bsh_apply()

◆ charge()

◆ converge_bsh_residual()

◆ converge_density()

◆ converge_each_energy()

◆ converge_total_energy()

◆ dconv()

◆ deriv()

◆ derivatives()

◆ dft_deriv()

◆ dipole()

◆ dispersion()

◆ dispersion_atm()

◆ dispersion_functional()

◆ do_localize()

◆ do_symmetry()

◆ econv()

◆ freeze_occupied()

◆ get_tag()

◆ have_beta()

◆ hfex_accumulation()

◆ hfex_cost_aware()

◆ hfex_granularity()

◆ hfexalg()

◆ k()

◆ L()

◆ lo()

◆ loadbalparts()

◆ localize_method()

◆ localize_pm()

◆ maxiter()

◆ maxrotn()

◆ maxsub()

◆ memory()

◆ nalpha()

◆ nbeta()

◆ nmo_alpha()

◆ nmo_beta()

◆ nopen()

◆ nv_extra()

◆ nv_its()

◆ nv_step()

◆ nvalpha()

◆ nvbeta()

◆ nwfile()

◆ orbitalshift()

◆ pcm_data()

◆ plot_cell()

◆ pointgroup()

◆ population()

◆ population_basis()

◆ population_minbasis()

◆ prefix()

◆ print_level()

◆ protocol()

◆ read_input_and_commandline_options()

◆ restart()

◆ restart_cphf()

◆ save()

◆ set_derived_values()

◆ spin_restricted()

◆ vnucextra()

◆ xc()

◆ xc_weak_gga()

Member Data Documentation

◆ tag