CDTK.Tools.Conversion module

Compendium of conversion factors and physical constants:

PI = 3.1415926535897 #Pi E = 2.718281828459 #E FPC_c = 299792458 #speed of light in vacuum (def) m/s FPC_h_BAR = 1.05457266e-34 #Planck constant, reduced (63) J s FPC_h_BAR_MeVs = 6.582122e-22 #Planck constant, reduced (20) MeV s FPC_e_C = 1.60217733e-19 #electron charge magnitude (49) C FPC_e_ESU = 4.8032068e-10 #electron charge magnitude (15) esu FPC_hBARc = 197.327053 #conversion constant hbar*c (59) MeV Fm FPC_hBARc2 = 0.38937966 #conversion constant (hbar*c)^2 (23) GeV^2 mbarn FPC_m_e_kg = 9.1093897e-31 #electron mass (54) kg FPC_m_e_MeV = 0.51099906 #electron mass (15) MeV/c^2 FPC_m_P_MeV = 938.27231 #proton mass (28) MeV/c^2 FPC_m_P_u = 1.00727647 #proton mass (12) u FPC_m_P_kg = 1.6726231e-27 #proton mass (10) kg FPC_m_P_M_E = 1836.152701 #proton mass (37) m_e FPC_m_D_MeV = 1875.61339 #deuteron mass (57) MeV/c^2 FPC_u_MeV = 931.49432 #unified atomic mass unit (u) (28) MeV/c^2 FPC_u_kg = 1.6605402e-27 #unified atomic mass unit (u) (10) kg FPC_EPSILON_0 = 8.854187817e-12 #permittivity of free space F/m FPC_MU_0 = 1.2566370614e-06 #permeability of free space N/A^2 FPC_ALPHA = 0.0072973530796448 #fine-structure constant (61) FPC_r_e = 2.81794092e-15 #classical electron radius (38) m FPC_LAMBDA_BAR_e = 3.86159323e-13 #electron Compton wavelength (35) m FPC_a_0 = 5.29177249e-11 #Bohr radius (mnucleus= infty) (24) m FPC_LAMBDA_1EV = 1.23984244e-06 #wavelength of 1 eV/c particle (37) m FPC_R_INFINITY_EV = 13.6056981 #Rydberg energy (mnucleus = infinity) (40) eV FPC_SIGMA_0_BARN = 0.66524616 #Thomson cross section (18) barn FPC_MU_B_MeV_T = 5.78838263e-11 #Bohr magneton (52) MeV/T FPC_MU_N_MeV_T = 3.15245166e-14 #nuclear magneton (28) MeV/T FPC_E_M_e = 175881962000 #electron cyclotron freq./field (53) C/kg (rad/sT) FPC_E_M_P = 95788309 #proton cyclotron freq./field (29) C/kg (rad/sT) FPC_G_SI = 6.67259e-11 #gravitational constant (85) m^3/kgs^2 FPC_G_P = 6.70711e-39 #gravitational constant (86) h_bar c (GeV/c^2)^{-2} FPC_g = 9.80665 #standard grav. accel., sea level m/s^2 FPC_N_A = 6.0221367e+23 #Avogadro constant (36) /mole FPC_K_B = 1.380658e-23 #Boltzmann constant (12) J/K FPC_K_B_EV = 8.617385e-05 #Boltzmann constant (73) eV/K FPC_V_MOLAR = 0.0224141 #molar volume, ideal gas at STP (19) m^3/mole FPC_LAMBDAT = 0.002897756 #Wien displacement law constant (24) m K FPC_SIGMA_SB = 5.67051e-08 #Stefan-Boltzmann constant (19) W/m^2K^4 FPC_G_F = 1.16639e-05 #Fermi coupling constant (2) GeV^{-2} FPC_SIN2_THETA_W = 0.23192 #weak mixing angle (5) at M_Z FPC_M_W = 80.22 #W boson mass (26) GeV/c^2 FPC_M_Z0 = 91.187 #Z_0 boson mass (7) GeV/c^2 FPC_G_S = 0.117 #strong coupling constant (5)) at M_Z FPC_K_C = 8.9875517873681764e9 #electrostatic constant N m^2 C^{-2} AUCHARGE = 1.60217733e-19 #1 a.u. charge in SI, elementary charge AUMASS = 9.1093897e-31 #1 a.u. mass in SI, electron rest mass AUENERGY = 4.3597482e-18 #1 a.u. energy in SI, hartree energy AULENGTH = 5.29177249e-11 #1 a.u. length in SI, bohrradius AUACTION = 1.05457266e-34 #1 a.u. action in SI, Planck constant/(2*PI) AUTIME = 2.4188843341e-17 #1 a.u. time in SI AUFORCE = 8.2387295e-08 #1 a.u. force in SI AUVELOCITY = 2187691.42 #1 a.u. velocity in SI AUMOMENTUM = 1.9928534e-34 #1 a.u. momentum in SI AUEFIELD = 514220820000 #1 a.u. el. field in SI AUEDIPOLE = 8.4783579e-30 #1 a.u. el. dipole in SI AUMFLUX = 235051.808 #1 a.u. magn. flux in SI AUMDIPOLE = 1.85480308e-23 #1 a.u. magn. flux in SI ELECTRONVOLT = 1.60217733e-19 #1 eV charge in SI ATOMICMASS = 1.6605402e-27 #1 amu mass in SI ASTRONOMICALUNIT = 149597870000 #1 AE length in SI MOL = 6.0221367e+23 #Avogadro constant au2an = 0.529177249 #[a.u.] -> [Angstroem] an2au = 1.8897259885789 #[Angstroem] -> [a.u.] au2ev = 27.211396131788 #[a.u.] -> [eV] ev2au = 0.036749308824762 #[eV] -> [a.u.] au2am = 0.00054857989586762#[a.u.] -> [atomar mass units] am2au = 1822.8885300626 #[atomar mass units] -> [a.u.] au2fs = 0.024188843341 #[a.u.] -> [fs] fs2au = 41.341373206755 #[fs] -> [a.u.] ev2kc = 23.05 #[eV] -> [kcal/mol] kc2ev = 0.043364476254697 #[kcal/mol] -> [eV] au2kc = 627.50431878767 #[a.u.] -> [kcal/mol] kc2au = 0.0015936145299079 #[kcal/mol] -> [a.u.] au2ic = 219474.7 #[au] -> [1/cm] ic2au = 4.5563338279993e-06#[1/cm] -> [au] ev2ic = 8065.54353 #[eV] -> [1/cm] ic2ev = 0.0001239842047 #[1/cm] -> [eV] ev2thz = 241.8 #[eV] -> [THz] thz2ev = 0.00413564929693962#[THz] -> [eV] au2thz = 6579.715584666339 #[a.u.] -> [THz] thz2au = 0.00015198225320414#[THz] -> [a.u.] ev2hz = 2.418e14 #[eV] -> [Hz] hz2ev = 4.1356492969396e-15#[hz] -> [eV] au2hz = 6.57971558466634e15#[a.u.] -> [Hz] hz2au = 1.5198225320414e-16#[Hz] -> [a.u.] ev2kj = 96.485 #[eV] -> [kJoule/mol] kj2ev = 0.0103643 #[kJoule/mol] -> [eV] kj2au = kj2ev * ev2au #[kJoule/mol] -> [a.u.] in2cm = 2.54 #[inch] -> [cm] ft2m = 0.3048 #[feet] -> [cm] yd2m = 0.9144 #[yard] -> [cm] cm2in = 0.39370078740157 #[inch] -> [cm] m2ft = 3.2808398950131 #[feet] -> [cm] m2yd = 1.0936132983377 #[yard] -> [cm] fs2cm = 33356.40952 #[THz] -> [1/cm] au2mb = au2an**2 * 100 #[a.u.] -> [Mbarn]

CDTK.Tools.Conversion.factor(unit, unit_type)[source]
CDTK.Tools.Conversion.numval(inpline, unit_type)[source]

Return numeric value of input parameter in atomic units

Input:

inpline – list [‘value’,’unit’] unit_type – ‘energy’, ‘time’,…

It also accepts [‘value’], then au are assumed

CDTK.Tools.Conversion.stringToBool(str)[source]
CDTK.Tools.Conversion.va2wcm2(E)[source]
CDTK.Tools.Conversion.wcm22va(I)[source]