Documentation

template<typename real_t>
struct mpqc::detail::FundamentalConstants< real_t >

Abstract base for a fundamental constants system

Public Member Functions
virtual ~FundamentalConstants ()=default

virtual const char * description () const =0

real_t atomic_unit_to_debye () const

exact in the 2018 and later CODATA systems
virtual real_t elementary_charge () const =0

virtual real_t Avogadro_constant () const =0

virtual real_t Planck_constant () const =0

fundamental constants proper
virtual real_t bohr_radius () const =0

virtual real_t electron_mass () const =0

virtual real_t atomic_mass_unit () const =0

virtual real_t Hartree_to_electron_volt () const =0

Static Public Attributes
static constexpr real_t _atomic_unit_to_debye = 2.541765

exact in the CODATA systems (pre- and post-2018 revision)
static constexpr real_t _electric_constant = 8.854187817e-12

static constexpr real_t _speed_of_light = 299792458

static constexpr real_t _thermochemical_calorie = 4.184

real_t electric_constant () const

real_t speed_of_light () const

real_t thermochemical_calorie () const

Constructor & Destructor Documentation

◆ ~FundamentalConstants()

template<typename real_t >

virtual mpqc::detail::FundamentalConstants< real_t >::~FundamentalConstants ( )

virtualdefault

Member Function Documentation

◆ atomic_mass_unit()

template<typename real_t >

virtual real_t mpqc::detail::FundamentalConstants< real_t >::atomic_mass_unit ( ) const

pure virtual

Returns: the atomic mass unit, a.m.u. (kg)

Note: nonfundamental but approved in CODATA

◆ atomic_unit_to_debye()

template<typename real_t >

real_t mpqc::detail::FundamentalConstants< real_t >::atomic_unit_to_debye ( ) const

inline

◆ Avogadro_constant()

template<typename real_t >

virtual real_t mpqc::detail::FundamentalConstants< real_t >::Avogadro_constant ( ) const

pure virtual

Returns: the value of Avogadro number ( mol $^{-1}$ )

◆ bohr_radius()

template<typename real_t >

virtual real_t mpqc::detail::FundamentalConstants< real_t >::bohr_radius ( ) const

pure virtual

Returns: the value of Bohr radius (m)

◆ description()

template<typename real_t >

virtual const char* mpqc::detail::FundamentalConstants< real_t >::description ( ) const

pure virtual

Returns: a string describing the particular fundamental constants system

◆ electric_constant()

template<typename real_t >

real_t mpqc::detail::FundamentalConstants< real_t >::electric_constant ( ) const

inline

Returns: the value of electric constant (F / m)

Note: this constant is exact in the SI system

◆ electron_mass()

template<typename real_t >

virtual real_t mpqc::detail::FundamentalConstants< real_t >::electron_mass ( ) const

pure virtual

Returns: the value of electron mass (kg)

◆ elementary_charge()

template<typename real_t >

virtual real_t mpqc::detail::FundamentalConstants< real_t >::elementary_charge ( ) const

pure virtual

Returns: the value of elementary charge (C)

◆ Hartree_to_electron_volt()

template<typename real_t >

virtual real_t mpqc::detail::FundamentalConstants< real_t >::Hartree_to_electron_volt ( ) const

pure virtual

Returns: the value of eV / Hartree ratio (unitless)

◆ Planck_constant()

template<typename real_t >

virtual real_t mpqc::detail::FundamentalConstants< real_t >::Planck_constant ( ) const

pure virtual

Returns: the value of Planck constant ( J s )

◆ speed_of_light()

template<typename real_t >

real_t mpqc::detail::FundamentalConstants< real_t >::speed_of_light ( ) const

inline

Returns: the value of the speed of light in vacuum (m/s)

Note: this constant is exact in the SI system

◆ thermochemical_calorie()

template<typename real_t >

real_t mpqc::detail::FundamentalConstants< real_t >::thermochemical_calorie ( ) const

inline

Returns: the value of thermochemical calorie (J)

Note: this is an exact conversion factor

Member Data Documentation

◆ _atomic_unit_to_debye

template<typename real_t >

constexpr real_t mpqc::detail::FundamentalConstants< real_t >::_atomic_unit_to_debye = 2.541765

staticconstexpr

Returns: the atomic unit of dipole moment (Debye)

Note: this is fixed at the value used by MPQC2

◆ _electric_constant

template<typename real_t >

constexpr real_t mpqc::detail::FundamentalConstants< real_t >::_electric_constant = 8.854187817e-12

staticconstexpr

Returns: the value of thermochemical calorie (J)

Note: this is an exact conversion factor

◆ _speed_of_light

template<typename real_t >

constexpr real_t mpqc::detail::FundamentalConstants< real_t >::_speed_of_light = 299792458

staticconstexpr

Returns: the value of thermochemical calorie (J)

Note: this is an exact conversion factor

◆ _thermochemical_calorie

template<typename real_t >

constexpr real_t mpqc::detail::FundamentalConstants< real_t >::_thermochemical_calorie = 4.184

staticconstexpr

Returns: the value of thermochemical calorie (J)

Note: this is an exact conversion factor

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

mpqc/chemistry/units/units.h

Search Results

Documentation

template<typename real_t> struct mpqc::detail::FundamentalConstants< real_t >

Public Member Functions

Static Public Attributes

exact in the CODATA systems (pre- and post-2018 revision)

Constructor & Destructor Documentation

◆ ~FundamentalConstants()

Member Function Documentation

◆ atomic_mass_unit()

◆ atomic_unit_to_debye()

◆ Avogadro_constant()

◆ bohr_radius()

◆ description()

◆ electric_constant()

◆ electron_mass()

◆ elementary_charge()

◆ Hartree_to_electron_volt()

◆ Planck_constant()

◆ speed_of_light()

◆ thermochemical_calorie()

Member Data Documentation

◆ _atomic_unit_to_debye

◆ _electric_constant

◆ _speed_of_light

◆ _thermochemical_calorie

template<typename real_t>
struct mpqc::detail::FundamentalConstants< real_t >