root / ase / units.py @ 11
Historique | Voir | Annoter | Télécharger (1,13 ko)
| 1 | 1 | tkerber | from math import pi, sqrt |
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| 2 | 1 | tkerber | |
| 3 | 1 | tkerber | # Constants from Konrad Hinsen's PhysicalQuantities module:
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| 4 | 1 | tkerber | _c = 299792458. # speed of light, m/s |
| 5 | 1 | tkerber | _mu0 = 4.e-7 * pi # permeability of vacuum |
| 6 | 1 | tkerber | _eps0 = 1 / _mu0 / _c**2 # permittivity of vacuum |
| 7 | 1 | tkerber | _Grav = 6.67259e-11 # gravitational constant |
| 8 | 1 | tkerber | _hplanck = 6.6260755e-34 # Planck constant, J s |
| 9 | 1 | tkerber | _hbar = _hplanck / (2 * pi) # Planck constant / 2pi, J s |
| 10 | 1 | tkerber | _e = 1.60217733e-19 # elementary charge |
| 11 | 1 | tkerber | _me = 9.1093897e-31 # electron mass |
| 12 | 1 | tkerber | _mp = 1.6726231e-27 # proton mass |
| 13 | 1 | tkerber | _Nav = 6.0221367e23 # Avogadro number |
| 14 | 1 | tkerber | _k = 1.380658e-23 # Boltzmann constant, J/K |
| 15 | 1 | tkerber | _amu = 1.6605402e-27 # atomic mass unit, kg |
| 16 | 1 | tkerber | |
| 17 | 1 | tkerber | Ang = Angstrom = 1.0
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| 18 | 1 | tkerber | nm = 10.0
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| 19 | 1 | tkerber | Bohr = 4e10 * pi * _eps0 * _hbar**2 / _me / _e**2 # Bohr radius |
| 20 | 1 | tkerber | |
| 21 | 1 | tkerber | eV = 1.0
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| 22 | 1 | tkerber | Hartree = _me * _e**3 / 16 / pi**2 / _eps0**2 / _hbar**2 |
| 23 | 1 | tkerber | kJ = 1000.0 / _e
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| 24 | 1 | tkerber | kcal = 4.184 * kJ
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| 25 | 1 | tkerber | mol = _Nav |
| 26 | 1 | tkerber | Rydberg = 0.5 * Hartree
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| 27 | 1 | tkerber | Ry = Rydberg |
| 28 | 1 | tkerber | Ha = Hartree |
| 29 | 1 | tkerber | |
| 30 | 1 | tkerber | second = 1e10 * sqrt(_e / _amu)
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| 31 | 1 | tkerber | fs = 1e-15 * second
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| 32 | 1 | tkerber | |
| 33 | 1 | tkerber | kB = _k / _e # Boltzmann constant, eV/K
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| 34 | 1 | tkerber | |
| 35 | 1 | tkerber | Pascal = (1 / _e) / 1e30 # J/m^3 |
| 36 | 1 | tkerber | GPa = 1e9 * Pascal
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| 37 | 1 | tkerber | |
| 38 | 1 | tkerber | Debye = 1e11 *_e * _c
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| 39 | 1 | tkerber | |
| 40 | 1 | tkerber | del pi, sqrt |