/usr/include/madness/constants.h is in libmadness-dev 0.10.1~gite4aa500e-10.
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This file is part of MADNESS.
Copyright (C) 2007,2010 Oak Ridge National Laboratory
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
For more information please contact:
Robert J. Harrison
Oak Ridge National Laboratory
One Bethel Valley Road
P.O. Box 2008, MS-6367
email: harrisonrj@ornl.gov
tel: 865-241-3937
fax: 865-572-0680
*/
/**
\file constants.h
\brief Defines common mathematical and physical constants.
\ingroup libraries
\todo We should consider a more uniform naming scheme for all of the conversion ratios.
*/
#ifndef MADNESS_CONSTANTS_H
#define MADNESS_CONSTANTS_H
namespace madness {
namespace constants {
// Mathematical constants
const double pi = 3.14159265358979323846264338328; ///< Mathematical constant \f$\pi\f$.
// Misc physical constants and units
const double calorie_joule_relationship = 4.184000000 ; ///< 1 kcal/mol = 4.184 kJ/mol.
const double Debye = 3.335640035e-30 ; ///< Cm (coulomb metre).
// The following physical constants and units were obtained from NIST http://physics.nist.gov/constants
// on 2/2/2008. The comments contain the uncertainty and units.
/// Mass constant in atomic units.
const double atomic_mass_constant = 1.660538782e-27 ; // 0.000000083e-27 kg
/// First hyperpolarizability in atomic units.
const double atomic_unit_of_1st_hyperpolarizablity = 3.206361533e-53 ; // 0.000000081e-53 C^3 m^3 J^-2
/// Second hyperpolarizability in atomic units.
const double atomic_unit_of_2nd_hyperpolarizablity = 6.23538095e-65 ; // 0.00000031e-65 C^4 m^4 J^-3
/// Action in atomic units.
const double atomic_unit_of_action = 1.054571628e-34 ; // 0.000000053e-34 J s
/// Charge in atomic units.
const double atomic_unit_of_charge = 1.602176487e-19 ; // 0.000000040e-19 C
/// Charge density in atomic units.
const double atomic_unit_of_charge_density = 1.081202300e12 ; // 0.000000027 e12 C m^-3
/// Current in atomic units.
const double atomic_unit_of_current = 6.62361763e-3 ; // 0.00000017e-3 A
/// Electric dipole moment in atomic units.
const double atomic_unit_of_electric_dipole_moment = 8.47835281e-30 ; // 0.00000021e-30 C m
/// Electric quadrupole moment in atomic units.
const double atomic_unit_of_electric_quadrupole_moment = 4.48655107e-40 ; // 0.00000011e-40 C m^2
/// Electric field in atomic units.
const double atomic_unit_of_electric_field = 5.14220632e11 ; // 0.00000013 e11 V m^-1
/// Electric field gradient in atomic units.
const double atomic_unit_of_electric_field_gradient = 9.71736166e21 ; // 0.00000024 e21 V m^-2
/// Electric polarizability in atomic units.
const double atomic_unit_of_electric_polarizablity = 1.6487772536e-41 ; // 0.0000000034e-41 C^2 m^2 J^-1
/// Electric potential in atomic units.
const double atomic_unit_of_electric_potential = 27.21138386 ; // 0.00000068 V
/// Energy in atomic units.
const double atomic_unit_of_energy = 4.35974394e-18 ; // 0.00000022e-18 J
/// Force in atomic units.
const double atomic_unit_of_force = 8.23872206e-8 ; // 0.00000041e-8 N
/// Length in atomic units.
const double atomic_unit_of_length = 0.52917720859e-10 ; // 0.00000000036e-10 m
/// Magnetic dipole moment in atomic units.
const double atomic_unit_of_magnetic_dipole_moment = 1.854801830e-23 ; // 0.000000046e-23 J T^-1
/// Magnetic flux density in atomic units.
const double atomic_unit_of_magnetic_flux_density = 2.350517382e5 ; // 0.000000059 e5 T
/// Magnetizability in atomic units.
const double atomic_unit_of_magnetizability = 7.891036433e-29 ; // 0.000000027e-29 J T^-2
/// Mass in atomic units.
const double atomic_unit_of_mass = 9.10938215e-31 ; // 0.00000045e-31 kg
/// Momentum in atomic units.
const double atomic_unit_of_momentum = 1.992851565e-24 ; // 0.000000099e-24 kg m s^-1
/// Permittivity in atomic units.
const double atomic_unit_of_permittivity = 1.112650056e-10 ; // (exact) F m^-1
/// Time in atomic units.
const double atomic_unit_of_time = 2.418884326505e-17 ; // 0.000000000016e-17 s
/// Velocity in atomic units.
const double atomic_unit_of_velocity = 2.1876912541e6 ; // 0.0000000015 e6 m s^-1
/// Avogadro's number.
const double Avogadro_constant = 6.02214179e23 ; // 0.00000030 e23 mol^-1
/// Bohr magneton.
const double Bohr_magneton = 927.400915e-26 ; // 0.000023e-26 J T^-1
/// Bohr radius.
const double Bohr_radius = 0.52917720859e-10 ; // 0.00000000036e-10 m
/// Boltzmann constant.
const double Boltzmann_constant = 1.3806504e-23 ; // 0.0000024e-23 J K^-1
/// Compton wavelength.
const double Compton_wavelength = 2.4263102175e-12 ; // 0.0000000033e-12 m
/// Quantum of conductance, \f$ 2e^2/h \f$.
const double conductance_quantum = 7.7480917004e-5 ; // 0.0000000053e-5 S
/// Electron \f$g\f$ factor.
const double electron_g_factor = -2.0023193043622 ; // 0.0000000000015
/// Electron gyromagnetic ratio.
const double electron_gyromagnetic_ratio = 1.760859770e11 ; // 0.000000044 e11 s^-1 T^-1
/// Electron magnetic moment.
const double electron_magnetic_moment = -928.476377e-26 ; // 0.000023e-26 J T^-1
/// Electron magnetic moment anomaly.
const double electron_magnetic_moment_anomaly = 1.15965218111e-3 ; // 0.00000000074e-3
/// Ratio between the electron magnetic moment and Bohr magneton.
const double electron_magnetic_moment_to_Bohr_magneton_ratio = -1.00115965218111 ; // 0.000000000000 74
/// Ratio between the electron magnetic moment and nuclear magneton.
const double electron_magnetic_moment_to_nuclear_magneton_ratio = -1838.28197092 ; // 0.00000080
/// Electron mass.
const double electron_mass = 9.10938215e-31 ; // 0.00000045e-31 kg
/// Ratio of the electron to proton mass.
const double electron_proton_mass_ratio = 5.4461702177e-4 ; // 0.0000000024e-4
/// Electron volt.
const double electron_volt = 1.602176487e-19 ; // 0.000000040e-19 J
/// Electron volt to Hartree conversion.
const double electron_volt_hartree_relationship = 3.674932540e-2 ; // 0.000000092e-2 E_h
/// Electron volt to Hertz relationship.
const double electron_volt_hertz_relationship = 2.417989454e14 ; // 0.000000060 e14 Hz
/// Electron volt to Joule relationship.
const double electron_volt_joule_relationship = 1.602176487e-19 ; // 0.000000040e-19 J
/// Elementary charge.
const double elementary_charge = 1.602176487e-19 ; // 0.000000040e-19 C
/// Faraday constant.
const double Faraday_constant = 96485.3399 ; // 0.0024 C mol^-1
/// Fermi coupling constant.
const double Fermi_coupling_constant = 1.16637e-5 ; // 0.00001e-5 GeV^-2
/// Fine structure constant.
const double fine_structure_constant = 7.2973525376e-3 ; // 0.0000000050e-3
/// Hartree to electron volt relationship.
const double hartree_electron_volt_relationship = 27.21138386 ; // 0.00000068 eV
/// Hartree energy in Joules.
const double Hartree_energy = 4.35974394e-18 ; // 0.00000022e-18 J
/// Hartree energy in Hertz.
const double hartree_hertz_relationship = 6.579683920722e15 ; // 0.000000000044 e15 Hz
/// Hartree energy in inverse meters.
const double hartree_inverse_meter_relationship = 2.194746313705e7 ; // 0.000000000015 e7 m^-1
/// Hartree energy in Joules.
const double hartree_joule_relationship = 4.35974394e-18 ; // 0.00000022e-18 J
/// Hartree energy in Kelvin.
const double hartree_kelvin_relationship = 3.1577465e5 ; // 0.0000055 e5 K
/// Hertz energy in electron volts.
const double hertz_electron_volt_relationship = 4.13566733e-15 ; // 0.00000010e-15 eV
/// Hertz energy in Hartrees.
const double hertz_hartree_relationship = 1.519829846006e-16 ; // 0.000000000010e-16 E_h
/// Hertz energy in Joules.
const double hertz_joule_relationship = 6.62606896e-34 ; // 0.00000033e-34 J
/// Hertz energy in Kelvin.
const double hertz_kelvin_relationship = 4.7992374e-11 ; // 0.0000084e-11 K
/// Nuclear magneton.
const double nuclear_magneton = 5.05078324e-27 ; // 0.00000013e-27 J T^-1
/// Nuclear magneton in electron volts per Tesla.
const double nuclear_magneton_in_eV_per_T = 3.1524512326e-8 ; // 0.0000000045e-8 eV T^-1
/// Planck's constant.
const double Planck_constant = 6.62606896e-34 ; // 0.00000033e-34 J s
/// Reduced Planck's constant.
const double Planck_constant_over_2_pi = 1.054571628e-34 ; // 0.000000053e-34 J s
/// Ratio of proton to electron mass.
const double proton_electron_mass_ratio = 1836.15267247 ; // 0.00000080
/// Proton \f$ g \f$ factor.
const double proton_g_factor = 5.585694713 ; // 0.000000046
/// Proton gyromagnetic ratio.
const double proton_gyromagnetic_ratio = 2.675222099e8 ; // 0.000000070 e8 s^-1 T^-1
/// Proton magnetic moment.
const double proton_magnetic_moment = 1.410606662e-26 ; // 0.000000037e-26 J T^-1
/// Proton mass.
const double proton_mass = 1.672621637e-27 ; // 0.000000083e-27 kg
/// Rydberg constant.
const double Rydberg_constant = 10973731.568527 ; // 0.000073 m^-1
/// Speed of light in a vacuum.
const double speed_of_light_in_vacuum = 299792458 ; // (exact) m s^-1
/// Stefan-Boltzmann constant.
const double Stefan_Boltzmann_constant = 5.670400e-8 ; // 0.000040e-8 W m^-2 K^-4
/// Unified atomic mass unit.
const double unified_atomic_mass_unit = 1.660538782e-27 ; // 0.000000083e-27 kg
/// Atomic mass in atomic units
const double atomic_mass_in_au = 1822.88848;
/// conversion from atomic units in reciprocal centimeter
const double au2invcm = 219474.6313705;
/// the dielectric constant \f$\epsilon_0\f$, or the permittivity of vacuum
const double dielectric_constant = 8.854187817e-12; // F m^{-1}
/// speed of light in vacuum in au
const double speed_of_light_in_vacuum_in_au = 1.0/fine_structure_constant; // \approx 137
}
}
#endif
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