/usr/share/pyshared/ase/units.py is in python-ase 3.6.0.2515-1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 | from math import pi, sqrt
# Constants from Konrad Hinsen's PhysicalQuantities module (1986 CODATA):
_c = 299792458. # speed of light, m/s
_mu0 = 4.e-7 * pi # permeability of vacuum
_eps0 = 1 / _mu0 / _c**2 # permittivity of vacuum
_Grav = 6.67259e-11 # gravitational constant
_hplanck = 6.6260755e-34 # Planck constant, J s
_hbar = _hplanck / (2 * pi) # Planck constant / 2pi, J s
_e = 1.60217733e-19 # elementary charge
_me = 9.1093897e-31 # electron mass
_mp = 1.6726231e-27 # proton mass
_Nav = 6.0221367e23 # Avogadro number
_k = 1.380658e-23 # Boltzmann constant, J/K
_amu = 1.6605402e-27 # atomic mass unit, kg
Ang = Angstrom = 1.0
nm = 10.0
Bohr = 4e10 * pi * _eps0 * _hbar**2 / _me / _e**2 # Bohr radius
eV = 1.0
Hartree = _me * _e**3 / 16 / pi**2 / _eps0**2 / _hbar**2
kJ = 1000.0 / _e
kcal = 4.184 * kJ
mol = _Nav
Rydberg = 0.5 * Hartree
Ry = Rydberg
Ha = Hartree
second = 1e10 * sqrt(_e / _amu)
fs = 1e-15 * second
kB = _k / _e # Boltzmann constant, eV/K
Pascal = (1 / _e) / 1e30 # J/m^3
GPa = 1e9 * Pascal
Debye = 1e11 *_e * _c
alpha = _e**2 / (4 * pi * _eps0) / _hbar / _c # fine structure constant
# Derived atomic units that have no assigned name:
_aut = _hbar / (alpha**2 * _me * _c**2) # atomic unit of time, s
_auv = _e**2 / _hbar / (4 * pi * _eps0) # atomic unit of velocity, m/s
_auf = alpha**3 * _me**2 * _c**3 / _hbar # atomic unit of force, N
_aup = alpha**5 * _me**4 * _c**5 / _hbar**3 # atomic unit of pressure, Pa
AUT = second * _aut
del pi, sqrt
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