root / ase / units.py @ 13
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from math import pi, sqrt |
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# Constants from Konrad Hinsen's PhysicalQuantities module:
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_c = 299792458. # speed of light, m/s |
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_mu0 = 4.e-7 * pi # permeability of vacuum |
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_eps0 = 1 / _mu0 / _c**2 # permittivity of vacuum |
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_Grav = 6.67259e-11 # gravitational constant |
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_hplanck = 6.6260755e-34 # Planck constant, J s |
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_hbar = _hplanck / (2 * pi) # Planck constant / 2pi, J s |
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_e = 1.60217733e-19 # elementary charge |
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_me = 9.1093897e-31 # electron mass |
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_mp = 1.6726231e-27 # proton mass |
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_Nav = 6.0221367e23 # Avogadro number |
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_k = 1.380658e-23 # Boltzmann constant, J/K |
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_amu = 1.6605402e-27 # atomic mass unit, kg |
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Ang = Angstrom = 1.0
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nm = 10.0
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Bohr = 4e10 * pi * _eps0 * _hbar**2 / _me / _e**2 # Bohr radius |
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eV = 1.0
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Hartree = _me * _e**3 / 16 / pi**2 / _eps0**2 / _hbar**2 |
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kJ = 1000.0 / _e
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kcal = 4.184 * kJ
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mol = _Nav |
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Rydberg = 0.5 * Hartree
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Ry = Rydberg |
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Ha = Hartree |
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second = 1e10 * sqrt(_e / _amu)
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fs = 1e-15 * second
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kB = _k / _e # Boltzmann constant, eV/K
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Pascal = (1 / _e) / 1e30 # J/m^3 |
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GPa = 1e9 * Pascal
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Debye = 1e11 *_e * _c
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del pi, sqrt
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