AtomData Namespace Reference

Useful atomic data/functions. More...

Classes
struct	NonRelConfig
	Stores non-relativistic single-electron config: {n, l, number}. More...
struct	DiracConfig
	Stores relativistic single-electron state {n, kappa, energy}. More...
struct	Element
	Atomic element data: Z, symbol, A, name. 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 ()
void	periodicTable (std::string z_str, std::string a_str)

Detailed Description

Useful atomic data/functions.