class holding parameters for a nemo calculation beyond the standard dft parameters from moldft More...

#include <nemo.h>

Inheritance diagram for madness::Nemo::NemoCalculationParameters:

Collaboration diagram for madness::Nemo::NemoCalculationParameters:

Public Member Functions
	NemoCalculationParameters ()

	NemoCalculationParameters (const CalculationParameters &param)

	NemoCalculationParameters (World &world, const commandlineparser &parser)

bool	hessian () const

void	initialize_nemo_parameters ()

std::pair< std::string, double >	ncf () const

Public Member Functions inherited from madness::CalculationParameters
	CalculationParameters ()
	ctor reading out the input file More...

	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 More...

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 More...

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 More...

	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor More...

virtual	~QCCalculationParametersBase ()
	destructor More...

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={})

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