Documentation

This singleton provides versioned access to the atomic data.

Classes
struct	Isotope

Public Member Functions
virtual	~AtomicData ()

std::optional< double >	isotope_mass (size_t atomic_number, int64_t mass_number=-1) const
	the isotope mass accessor More...

std::optional< const Isotope >	most_abundant_isotope (size_t atomic_number) const

virtual std::string	version () const =0

Static Public Member Functions
static std::shared_ptr< const AtomicData >	get_default ()

static void	set_default (std::string version)

Protected Member Functions
	AtomicData (std::multimap< size_t, Isotope > &&data)

Constructor & Destructor Documentation

◆ ~AtomicData()

virtual mpqc::AtomicData::~AtomicData ( )

inlinevirtual

◆ AtomicData()

mpqc::AtomicData::AtomicData ( std::multimap< size_t, Isotope > && data )

inlineprotected

Member Function Documentation

◆ get_default()

std::shared_ptr< const AtomicData > mpqc::AtomicData::get_default ( )

static

◆ isotope_mass()

std::optional< double > mpqc::AtomicData::isotope_mass	(	size_t	atomic_number,
		int64_t	mass_number = `-1`
	)		const

the isotope mass accessor

Parameters

atomic_number	the atomic number (i.e., the number of protons)
mass_number	the mass number (i.e., the number of protons and neutrons); the default value is "-1", which refers to the most abundant isotope.

Returns: optional value of the relative atomic mass of the specified isotope, in atomic mass units; result is false if the value is not found.

Exceptions

Uncomputable if this atomic number is now known.

Note: the isotope masses encoded in isotope_data_ and reported by this function are expressed in a.m.u., i.e. relative to the 1/12 of the mass of a C atom in its electronic and nuclear ground states and its rest coordinate system. Therefore they can be converted to the atomic units safely using the Units library using any system of fundamental constants.

◆ most_abundant_isotope()

std::optional< const AtomicData::Isotope > mpqc::AtomicData::most_abundant_isotope ( size_t atomic_number ) const

Returns: optional value of the mass number of the most abundant isotope; result is false if the most abundant isotope is not known.

Exceptions

Uncomputable if this atomic number is not known.

◆ set_default()

void mpqc::AtomicData::set_default ( std::string version )

static

◆ version()

virtual std::string mpqc::AtomicData::version ( ) const

pure virtual

Returns: a string identifying the version of the atomic data

Implemented in mpqc::NIST_v41_AtomicData.

The documentation for this class was generated from the following files:

mpqc/chemistry/molecule/atomic_data.h
mpqc/chemistry/molecule/atomic_data.cpp