/usr/include/madness/constants.h is in libmadness-dev 0.10-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 | /*
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
}
}
#endif
|