Definition of physical constants: More...

Functions
subroutine, public	init_physcon ()
	Initialize all basic physical constants used by CP2K using the recommended fundamental constants of physics and chemistry based on the CODATA adjustments.
subroutine, public	write_physcon (output_unit)
	Write all basic physical constants used by CP2K to a logical output unit.
Variables
INTEGER, parameter	maxmom = 3
REAL(KIND=dp), public	a_bohr
REAL(KIND=dp), public	a_fine
REAL(KIND=dp), public	a_mass
REAL(KIND=dp), public	angstrom
REAL(KIND=dp), public	atm
REAL(KIND=dp), public	bar
REAL(KIND=dp), public	bohr
REAL(KIND=dp), public	boltzmann
REAL(KIND=dp), public	c_light
REAL(KIND=dp), public	debye
REAL(KIND=dp), public	e_charge
REAL(KIND=dp), public	e_gfactor
REAL(KIND=dp), public	e_mass
REAL(KIND=dp), public	evolt
REAL(KIND=dp), public	femtoseconds
REAL(KIND=dp), public	h_bar
REAL(KIND=dp), public	h_planck
REAL(KIND=dp), public	hertz
REAL(KIND=dp), public	joule
REAL(KIND=dp), public	kcalmol
REAL(KIND=dp), public	kelvin
REAL(KIND=dp), public	kjmol
REAL(KIND=dp), public	massunit
REAL(KIND=dp), public	mu_perm
REAL(KIND=dp), public	n_avogadro
REAL(KIND=dp), public	p_mass
REAL(KIND=dp), public	pascal
REAL(KIND=dp), public	permittivity
REAL(KIND=dp), public	picoseconds
REAL(KIND=dp), public	rydberg
REAL(KIND=dp), public	seconds
REAL(KIND=dp), public	vibfac
REAL(KIND=dp), public	wavenumbers
REAL(KIND=dp), dimension(maxmom)	esu

Detailed Description

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] 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] 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)

Author:: Matthias Krack (MK)

Function Documentation

subroutine,public physcon::init_physcon ( )

Initialize all basic physical constants used by CP2K using the recommended fundamental constants of physics and chemistry based on the CODATA adjustments.