AtomData Namespace Reference

Useful atomic data/functions. More...

Classes
struct	DiracConfig
	Stores relativistic single-electron state {n, kappa, energy}. More...
struct	Element
	Atomic element data: Z, symbol, A, name. More...
struct	NonRelConfig
	Stores non-relativistic single-electron config: {n, l, number}. More...

Functions
bool	operator== (const NonRelConfig &lhs, const NonRelConfig &rhs)
bool	operator< (const NonRelConfig &lhs, const NonRelConfig &rhs)
int	defaultA (int Z)
	Looks up default A (most common) for given Z.
std::string	atomicSymbol (int Z)
	e.g., 55 -> "Cs"
std::string	atomicName (int Z)
	e.g., 55 -> "Cesium"
int	atomic_Z (const std::string &at)
	Converts atomic symbol to integer Z (e.g., 'Cs' to 55 )
std::string	l_symbol (int l)
	l (int) to symbol (e.g., 0->'s', 1->'p')
std::string	L_symbol (int l)
	L (int) to symbol (e.g., 0->'S', 1->'P')
std::string	kappa_symbol (int kappa)
	kappa (int) to symbol, e.g., -1 -> s_1/2
std::string	shortSymbol (int n, int kappa)
	Returns shortSymbol, given n and kappa: (6,-1)->"6s+".
int	symbol_to_l (std::string_view l_str)
	e.g., 'p' -> 1
std::pair< int, int >	parse_symbol (std::string_view symbol)
	Parses electron 'symbol' or 'shortSymbol' to {n,kappa}, e.g., "6s+" -> {6,-1}; "6p-" -> {6,1}; "6p_1/2" -> {6,1}.
std::string	coreConfig (const std::string &in_ng)
	Given a nobel-gas conifg (e.g., '[Xe]') returns full electron config.
std::string	niceCoreOutput (const std::string &full_core)
	Given a full electron config., returns nicer format by recognising nobel gas.
std::string	configs_to_string (const std::vector< NonRelConfig > &configs)
	Given a list of NonRelConfigs, returns full string.
double	diracen (double z, double n, int k, double alpha=0.00729735256635)
	Exact H-like energy.
std::vector< NonRelConfig >	core_parser (const std::string &str_core_in)
	Takes a "core string" in form "[X],nLm,nLm,..." converts to vector of NonRelConfig, after converting [X] to a state string. Allows negative and non-physical m's (to allow combining); responsability of whoever uses the list to check for validity.
NonRelConfig	term_parser (std::string_view term)
	Given a term symbol 'nLm', returns corresponding NonRelConfig.
std::vector< NonRelConfig >	state_parser (const std::string &str_states)
	Takes a string of states in form "nLm,nLm,..." converts to vector of NonRelConfig. Allows negative and non-physical m's (to allow combining)
void	state_parser (std::vector< NonRelConfig > *states, const std::string &str_states)
	Overload; adds to existing states vector (may be empty)
std::string	guessCoreConfigStr (const int total_core_electrons)
	Given a number of electrons, guesses the configuration, returns as string.
std::vector< NonRelConfig >	core_guess (const int total_core_electrons)
	Given a number of electrons, guesses the configuration, returns list of NonRelConfigs.
std::vector< DiracConfig >	listOfStates_nk (const std::string &in_list)
	Generates a list of DiracConfig from string: full list.
std::vector< DiracConfig >	listOfStates_singlen (const std::string &in_list)
	Generates a list of DiracConfig from string: just max n for each kappa.
std::vector< std::pair< int, int > >	n_kappa_list (const std::string &basis_string)
	Given a "basis string", returns list of {n, kappa}. e.g., 6sp5d ->{{6,-1}, {6,1}, {6,-2}, {5,2}, {5,-2}}.
std::string	helper_s (const Element &el)
std::string	helper_z (const Element &el)
void	printTable ()
	Prints a periodic table to screen.
int	atomic_Z (int z)
	Overload, to can call with int anyway.
void	instructions ()
void	printData (const Nuclear::Isotope &nuc)
int	parse_A (const std::string &A_str, int z)
void	printConstants ()
	Writes some physical constants to screen.
void	periodicTable (std::string z_str, std::string a_str)
	Prints a basic periodic table, and write isotope info ro screen.
void	convert_energies_au (double Eau)
void	convert_length_au (double La0)
void	conversions (double number, const std::string &unit)
	Performs basic unit conversions (writes to screen)

Detailed Description

Useful atomic data/functions.

Function Documentation

defaultA()

int AtomData::defaultA

(

int

Z

)

Looks up default A (most common) for given Z.

atomicSymbol()

std::string AtomData::atomicSymbol

(

int

Z

)

e.g., 55 -> "Cs"

atomicName()

std::string AtomData::atomicName

(

int

Z

)

e.g., 55 -> "Cesium"

atomic_Z() [1/2]

int AtomData::atomic_Z

(

const std::string &

at

)

Converts atomic symbol to integer Z (e.g., 'Cs' to 55 )

l_symbol()

std::string AtomData::l_symbol

(

int

l

)

l (int) to symbol (e.g., 0->'s', 1->'p')

L_symbol()

std::string AtomData::L_symbol

(

int

l

)

L (int) to symbol (e.g., 0->'S', 1->'P')

kappa_symbol()

std::string AtomData::kappa_symbol

(

int

kappa

)

kappa (int) to symbol, e.g., -1 -> s_1/2

shortSymbol()

std::string AtomData::shortSymbol	(	int	n,
		int	kappa
	)

Returns shortSymbol, given n and kappa: (6,-1)->"6s+".

symbol_to_l()

int AtomData::symbol_to_l

(

std::string_view

l_str

)

e.g., 'p' -> 1

parse_symbol()

std::pair< int, int > AtomData::parse_symbol

(

std::string_view

symbol

)

Parses electron 'symbol' or 'shortSymbol' to {n,kappa}, e.g., "6s+" -> {6,-1}; "6p-" -> {6,1}; "6p_1/2" -> {6,1}.

coreConfig()

std::string AtomData::coreConfig

(

const std::string &

in_ng

)

Given a nobel-gas conifg (e.g., '[Xe]') returns full electron config.

niceCoreOutput()

std::string AtomData::niceCoreOutput

(

const std::string &

full_core

)

Given a full electron config., returns nicer format by recognising nobel gas.

configs_to_string()

std::string AtomData::configs_to_string

(

const std::vector< NonRelConfig > &

configs

)

Given a list of NonRelConfigs, returns full string.

diracen()

double AtomData::diracen	(	double	z,
		double	n,
		int	k,
		double	alpha
	)

Exact H-like energy.

core_parser()

std::vector< NonRelConfig > AtomData::core_parser

(

const std::string &

str_core_in

)

Takes a "core string" in form "[X],nLm,nLm,..." converts to vector of NonRelConfig, after converting [X] to a state string. Allows negative and non-physical m's (to allow combining); responsability of whoever uses the list to check for validity.

term_parser()

NonRelConfig AtomData::term_parser

(

std::string_view

term

)

Given a term symbol 'nLm', returns corresponding NonRelConfig.

state_parser() [1/2]

std::vector< NonRelConfig > AtomData::state_parser

(

const std::string &

str_states

)

Takes a string of states in form "nLm,nLm,..." converts to vector of NonRelConfig. Allows negative and non-physical m's (to allow combining)

state_parser() [2/2]

void AtomData::state_parser	(	std::vector< NonRelConfig > *	states,
		const std::string &	str_states
	)

Overload; adds to existing states vector (may be empty)

guessCoreConfigStr()

std::string AtomData::guessCoreConfigStr

(

const int

total_core_electrons

)

Given a number of electrons, guesses the configuration, returns as string.

core_guess()

std::vector< NonRelConfig > AtomData::core_guess

(

const int

total_core_electrons

)

Given a number of electrons, guesses the configuration, returns list of NonRelConfigs.

listOfStates_nk()

std::vector< DiracConfig > AtomData::listOfStates_nk

(

const std::string &

in_list

)

Generates a list of DiracConfig from string: full list.

listOfStates_singlen()

std::vector< DiracConfig > AtomData::listOfStates_singlen

(

const std::string &

in_list

)

Generates a list of DiracConfig from string: just max n for each kappa.

n_kappa_list()

std::vector< std::pair< int, int > > AtomData::n_kappa_list

(

const std::string &

basis_string

)

Given a "basis string", returns list of {n, kappa}. e.g., 6sp5d ->{{6,-1}, {6,1}, {6,-2}, {5,2}, {5,-2}}.

printTable()

void AtomData::printTable

(

)

Prints a periodic table to screen.

atomic_Z() [2/2]

int AtomData::atomic_Z ( int  z )

inline

Overload, to can call with int anyway.

printConstants()

void AtomData::printConstants

(

)

Writes some physical constants to screen.

periodicTable()

void AtomData::periodicTable	(	std::string	z_str,
		std::string	a_str
	)

Prints a basic periodic table, and write isotope info ro screen.

conversions()

void AtomData::conversions	(	double	number,
		const std::string &	unit
	)

Performs basic unit conversions (writes to screen)