JDFTx  1.7.0
Units.h File Reference

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

#include <cmath>


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 = Volt*sec/(meter*meter)
 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.