Commonly used measurement units in terms of atomic units. More...

#include <cmath>

Variables
const double	eV = 1/27.21138505
	eV in Hartrees

const double	Ryd = 0.5
	Rydberg in Hartrees.

const double	Joule = 1/4.35974434e-18
	Joule in Hartrees.

const double	KJoule = 1000*Joule
	KJoule in Hartrees.

const double	Kcal = KJoule * 4.184
	Kcal in Hartrees.

const double	Kelvin = 1.3806488e-23*Joule
	Kelvin in Hartrees.

const double	invcm = 1./219474.6313705
	Inverse cm in Hartrees.

const double	Angstrom = 1/0.5291772
	Angstrom in bohrs.

const double	meter = 1e10*Angstrom
	meter in bohrs

const double	liter = 1e-3*pow(meter,3)
	liter in cubic bohrs

const double	amu = 1822.88839
	atomic mass unit in electron masses

const double	kg = 1./9.10938291e-31
	kilogram in electron masses

const double	mol = 6.0221367e23
	mole in number (i.e. Avogadro number)

const double	Newton = Joule/meter
	Newton in Hartree/bohr.

const double	Pascal = Newton/(meter*meter)
	Pascal in Hartree/bohr^3.

const double	KPascal = 1000*Pascal
	KPa in Hartree/bohr^3.

const double	Bar = 100*KPascal
	bar in Hartree/bohr^3

const double	mmHg = 133.322387415*Pascal
	mm Hg in Hartree/bohr^3

const double	sec = sqrt((kg*meter)/Newton)
	second in inverse Hartrees

const double	invSec = 1./sec
	inverse second in Hartrees

const double	fs = sec*1.0e-15
	femtosecond in inverse Hartrees

const double	Coul = Joule/eV
	Coulomb in electrons.

const double	Volt = Joule/Coul
	Volt in Hartrees.

const double	Ampere = Coul/sec
	Ampere in electrons/inverse Hartree.

const double	Ohm = Volt/Ampere
	Ohm in inverse conductance quanta.

const double	Tesla = Voltsec/(metermeter)
	Tesla in atomic units.

const double	bohrMagneton = 0.5

const double	gElectron = 2.0023193043617
	electron gyromagnetic ratio

Detailed Description

Commonly used measurement units in terms of atomic units.

Variables

Detailed Description