|
| real(kind=dp), parameter, public | c_light_au = 137.035999679_dp |
| |
| real(kind=dp), parameter, public | mu_perm = 4.0_dp*pi*1.0E-7_dp |
| |
| real(kind=dp), parameter, public | h_bar = h_planck/(2.0_dp*pi) |
| |
| real(kind=dp), parameter, public | e_charge = 1.602176487E-19_dp |
| |
| real(kind=dp), parameter, public | e_mass = 9.10938215E-31_dp |
| |
| real(kind=dp), parameter, public | p_mass = 1.672621637E-27_dp |
| |
| real(kind=dp), parameter, public | e_gfactor = -2.0023193043622_dp |
| |
| real(kind=dp), parameter, public | a_fine = 7.2973525376E-3_dp |
| |
| real(kind=dp), parameter, public | n_avogadro = 6.02214179E+23_dp |
| |
| real(kind=dp), parameter, public | boltzmann = 1.3806504E-23_dp |
| |
| real(kind=dp), parameter, public | a_mass = 1.660538782E-27_dp |
| |
| real(kind=dp), parameter, public | a_bohr = 0.52917720859E-10_dp |
| |
| real(kind=dp), parameter, public | massunit = a_mass/e_mass |
| |
| real(kind=dp), parameter, public | angstrom = 1.0E+10_dp*a_bohr |
| |
| real(kind=dp), parameter, public | bohr = 1.0_dp/angstrom |
| |
| real(kind=dp), parameter, public | seconds = 1.0_dp/(4.0_dp*pi*rydberg*c_light) |
| |
| real(kind=dp), parameter, public | femtoseconds = 1.0E+15_dp*seconds |
| |
| real(kind=dp), parameter, public | picoseconds = 1.0E+12_dp*seconds |
| |
| real(kind=dp), parameter, public | joule = 2.0_dp*rydberg*h_planck*c_light |
| |
| real(kind=dp), parameter, public | newton = joule/a_bohr |
| |
| real(kind=dp), parameter, public | kelvin = joule/boltzmann |
| |
| real(kind=dp), parameter, public | kjmol = 0.001_dp*joule*n_avogadro |
| |
| real(kind=dp), parameter, public | kcalmol = kjmol/4.184_dp |
| |
| real(kind=dp), parameter, public | pascal = joule/a_bohr**3 |
| |
| real(kind=dp), parameter, public | bar = pascal/1.0E+5_dp |
| |
| real(kind=dp), parameter, public | atm = pascal/1.013250E+5_dp |
| |
| real(kind=dp), parameter, public | evolt = joule/e_charge |
| |
| real(kind=dp), parameter, public | hertz = joule/h_planck |
| |
| real(kind=dp), parameter, public | vibfac = 5.0_dp*SQRT(kjmol)/(pi*a_bohr*c_light) |
| |
| real(kind=dp), parameter, public | wavenumbers = 0.02_dp*rydberg |
| |
| real(kind=dp), parameter, public | debye = esu_1 |
| |
Definition of physical constants:
a_bohr : Bohr radius [m]
a_fine : Fine-structure constant
a_mass : Atomic mass unit [kg]; conversion factor [u] -> [kg]
angstrom : Conversion factor [Bohr] -> [Angstrom]
bar : Conversion factor [a.u.] -> [bar]
bohr : Conversion factor [Angstrom] -> [Bohr]
boltzmann : Boltzmann constant [J/K]
c_light : Speed of light in vacuum [m/s]
c_light_au : Speed of light in vacuum [a.u.]
e_charge : Elementary charge [C]
e_mass : Electron mass [kg]
e_gfactor : Electron g factor [ ]
esu : Conversion factors [a.u.] -> [esu]
evolt : Conversion factor [a.u.] -> [eV]
femtoseconds: Conversion factor [a.u.] -> [fs]
h_bar : Planck constant [J*s]
h_planck : Planck constant [J*s]
hertz : Conversion factor [a.u.] -> [Hz]
joule : Conversion factor [a.u.] -> [J]
kcalmol : Conversion factor [a.u.] -> [kcal/mol]
kelvin : Conversion factor [a.u.] -> [K]
kjmol : Conversion factor [a.u.] -> [kJ/mol]
massunit : Conversion factor [u] -> [a.u.]
mu_perm : Magnetic constant or permeability of vacuum [N/A**2]
n_avogadro : Avogadro constant [1/mol]
newton : Conversion factor [a.u.] -> [N]
pascal : Conversion factor [a.u.] -> [Pa]
permittivity: Electric constant or permittivity of vacuum [F/m]
picoseconds : Conversion factor [a.u.] -> [ps]
rydberg : Rydberg constant [1/m]
seconds : Conversion factor [a.u.] -> [s]
vibfac : Conversion factor [a.u./Bohr**2] -> [1/cm]
wavenumbers : Conversion factor [a.u.] -> [1/cm]
debye : Conversion factor [a.u.] -> Debye
- Note
- Fundamental physical constants (SI units) Literature: - P. J. Mohr and B. N. Taylor, "CODATA recommended values of the fundamental physical constants: 1998 Rev. Mod. Phys. 72, 351-495 (2000)
- P. J. Mohr and B. N. Taylor, "CODATA recommended values of the fundamental physical
constants: 2002", Rev. Mod. Phys. 77, 1 (2005).
- P. J. Mohr, B. N. Taylor, and D. B. Newell, "CODATA recommended values of the fundamental physical constants: 2006 Rev. Mod. Phys. 80, 633 (2008)
- P. J. Mohr, B. N. Taylor, and D. B. Newell, "CODATA recommended values of the fundamental physical
constants: 2010", Rev. Mod. Phys. 84, 1527-1605 (2012)
- History
- Adapted for use in CP2K (JGH)
- Updated to CODATA 1998 and cleaned (05.09.2003,MK)
- Updated to CODATA 2006. (26.03.2008,AK)
- Updated to CODATA 2010. (10.12.2012,MK)
- Turned constants into Fortran parameters (2014, Ole Schuett)
- Remove all but CODATA 2006 (2015, Ole Schuett)
- Author
- Matthias Krack (MK)
1.9.1