MADNESS 0.10.1
constants.h
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1/*
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4 Copyright (C) 2007,2010 Oak Ridge National Laboratory
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22 Robert J. Harrison
23 Oak Ridge National Laboratory
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31
32/**
33 \file constants.h
34 \brief Defines common mathematical and physical constants.
35 \ingroup libraries
36
37 \todo We should consider a more uniform naming scheme for all of the conversion ratios.
38*/
39
40#ifndef MADNESS_CONSTANTS_H
41#define MADNESS_CONSTANTS_H
42
43namespace madness {
44
45 namespace constants {
46
47 // Mathematical constants
48 const double pi = 3.14159265358979323846264338328; ///< Mathematical constant \f$\pi\f$.
49
50
51 // Misc physical constants and units
52
53 const double calorie_joule_relationship = 4.184000000 ; ///< 1 kcal/mol = 4.184 kJ/mol.
54
55 const double Debye = 3.335640035e-30 ; ///< Cm (coulomb metre).
56
57
58 // The following physical constants and units were obtained from NIST http://physics.nist.gov/constants
59 // on 2/2/2008. The comments contain the uncertainty and units.
60
61 /// Mass constant in atomic units.
62 const double atomic_mass_constant = 1.660538782e-27 ; // 0.000000083e-27 kg
63
64 /// First hyperpolarizability in atomic units.
65 const double atomic_unit_of_1st_hyperpolarizablity = 3.206361533e-53 ; // 0.000000081e-53 C^3 m^3 J^-2
66
67 /// Second hyperpolarizability in atomic units.
68 const double atomic_unit_of_2nd_hyperpolarizablity = 6.23538095e-65 ; // 0.00000031e-65 C^4 m^4 J^-3
69
70 /// Action in atomic units.
71 const double atomic_unit_of_action = 1.054571628e-34 ; // 0.000000053e-34 J s
72
73 /// Charge in atomic units.
74 const double atomic_unit_of_charge = 1.602176487e-19 ; // 0.000000040e-19 C
75
76 /// Charge density in atomic units.
77 const double atomic_unit_of_charge_density = 1.081202300e12 ; // 0.000000027 e12 C m^-3
78
79 /// Current in atomic units.
80 const double atomic_unit_of_current = 6.62361763e-3 ; // 0.00000017e-3 A
81
82 /// Electric dipole moment in atomic units.
83 const double atomic_unit_of_electric_dipole_moment = 8.47835281e-30 ; // 0.00000021e-30 C m
84
85 /// Electric quadrupole moment in atomic units.
86 const double atomic_unit_of_electric_quadrupole_moment = 4.48655107e-40 ; // 0.00000011e-40 C m^2
87
88 /// Electric field in atomic units.
89 const double atomic_unit_of_electric_field = 5.14220632e11 ; // 0.00000013 e11 V m^-1
90
91 /// Electric field gradient in atomic units.
92 const double atomic_unit_of_electric_field_gradient = 9.71736166e21 ; // 0.00000024 e21 V m^-2
93
94 /// Electric polarizability in atomic units.
95 const double atomic_unit_of_electric_polarizablity = 1.6487772536e-41 ; // 0.0000000034e-41 C^2 m^2 J^-1
96
97 /// Electric potential in atomic units.
98 const double atomic_unit_of_electric_potential = 27.21138386 ; // 0.00000068 V
99
100 /// Energy in atomic units.
101 const double atomic_unit_of_energy = 4.35974394e-18 ; // 0.00000022e-18 J
102
103 /// Force in atomic units.
104 const double atomic_unit_of_force = 8.23872206e-8 ; // 0.00000041e-8 N
105
106 /// Length in atomic units.
107 const double atomic_unit_of_length = 0.52917720859e-10 ; // 0.00000000036e-10 m
108
109 /// Magnetic dipole moment in atomic units.
110 const double atomic_unit_of_magnetic_dipole_moment = 1.854801830e-23 ; // 0.000000046e-23 J T^-1
111
112 /// Magnetic flux density in atomic units.
113 const double atomic_unit_of_magnetic_flux_density = 2.350517382e5 ; // 0.000000059 e5 T
114
115 /// Magnetizability in atomic units.
116 const double atomic_unit_of_magnetizability = 7.891036433e-29 ; // 0.000000027e-29 J T^-2
117
118 /// Mass in atomic units.
119 const double atomic_unit_of_mass = 9.10938215e-31 ; // 0.00000045e-31 kg
120
121 /// Momentum in atomic units.
122 const double atomic_unit_of_momentum = 1.992851565e-24 ; // 0.000000099e-24 kg m s^-1
123
124 /// Permittivity in atomic units.
125 const double atomic_unit_of_permittivity = 1.112650056e-10 ; // (exact) F m^-1
126
127 /// Time in atomic units.
128 const double atomic_unit_of_time = 2.418884326505e-17 ; // 0.000000000016e-17 s
129
130 /// Velocity in atomic units.
131 const double atomic_unit_of_velocity = 2.1876912541e6 ; // 0.0000000015 e6 m s^-1
132
133 /// Avogadro's number.
134 const double Avogadro_constant = 6.02214179e23 ; // 0.00000030 e23 mol^-1
135
136 /// Bohr magneton.
137 const double Bohr_magneton = 927.400915e-26 ; // 0.000023e-26 J T^-1
138
139 /// Bohr radius.
140 const double Bohr_radius = 0.52917720859e-10 ; // 0.00000000036e-10 m
141
142 /// Boltzmann constant.
143 const double Boltzmann_constant = 1.3806504e-23 ; // 0.0000024e-23 J K^-1
144
145 /// Compton wavelength.
146 const double Compton_wavelength = 2.4263102175e-12 ; // 0.0000000033e-12 m
147
148 /// Quantum of conductance, \f$ 2e^2/h \f$.
149 const double conductance_quantum = 7.7480917004e-5 ; // 0.0000000053e-5 S
150
151 /// Electron \f$g\f$ factor.
152 const double electron_g_factor = -2.0023193043622 ; // 0.0000000000015
153
154 /// Electron gyromagnetic ratio.
155 const double electron_gyromagnetic_ratio = 1.760859770e11 ; // 0.000000044 e11 s^-1 T^-1
156
157 /// Electron magnetic moment.
158 const double electron_magnetic_moment = -928.476377e-26 ; // 0.000023e-26 J T^-1
159
160 /// Electron magnetic moment anomaly.
161 const double electron_magnetic_moment_anomaly = 1.15965218111e-3 ; // 0.00000000074e-3
162
163 /// Ratio between the electron magnetic moment and Bohr magneton.
164 const double electron_magnetic_moment_to_Bohr_magneton_ratio = -1.00115965218111 ; // 0.000000000000 74
165
166 /// Ratio between the electron magnetic moment and nuclear magneton.
167 const double electron_magnetic_moment_to_nuclear_magneton_ratio = -1838.28197092 ; // 0.00000080
168
169 /// Electron mass.
170 const double electron_mass = 9.10938215e-31 ; // 0.00000045e-31 kg
171
172 /// Ratio of the electron to proton mass.
173 const double electron_proton_mass_ratio = 5.4461702177e-4 ; // 0.0000000024e-4
174
175 /// Electron volt.
176 const double electron_volt = 1.602176487e-19 ; // 0.000000040e-19 J
177
178 /// Electron volt to Hartree conversion.
179 const double electron_volt_hartree_relationship = 3.674932540e-2 ; // 0.000000092e-2 E_h
180
181 /// Electron volt to Hertz relationship.
182 const double electron_volt_hertz_relationship = 2.417989454e14 ; // 0.000000060 e14 Hz
183
184 /// Electron volt to Joule relationship.
185 const double electron_volt_joule_relationship = 1.602176487e-19 ; // 0.000000040e-19 J
186
187 /// Elementary charge.
188 const double elementary_charge = 1.602176487e-19 ; // 0.000000040e-19 C
189
190 /// Faraday constant.
191 const double Faraday_constant = 96485.3399 ; // 0.0024 C mol^-1
192
193 /// Fermi coupling constant.
194 const double Fermi_coupling_constant = 1.16637e-5 ; // 0.00001e-5 GeV^-2
195
196 /// Fine structure constant.
197 const double fine_structure_constant = 7.2973525376e-3 ; // 0.0000000050e-3
198
199 /// Hartree to electron volt relationship.
200 const double hartree_electron_volt_relationship = 27.21138386 ; // 0.00000068 eV
201
202 /// Hartree energy in Joules.
203 const double Hartree_energy = 4.35974394e-18 ; // 0.00000022e-18 J
204
205 /// Hartree energy in Hertz.
206 const double hartree_hertz_relationship = 6.579683920722e15 ; // 0.000000000044 e15 Hz
207
208 /// Hartree energy in inverse meters.
209 const double hartree_inverse_meter_relationship = 2.194746313705e7 ; // 0.000000000015 e7 m^-1
210
211 /// Hartree energy in Joules.
212 const double hartree_joule_relationship = 4.35974394e-18 ; // 0.00000022e-18 J
213
214 /// Hartree energy in Kelvin.
215 const double hartree_kelvin_relationship = 3.1577465e5 ; // 0.0000055 e5 K
216
217 /// Hertz energy in electron volts.
218 const double hertz_electron_volt_relationship = 4.13566733e-15 ; // 0.00000010e-15 eV
219
220 /// Hertz energy in Hartrees.
221 const double hertz_hartree_relationship = 1.519829846006e-16 ; // 0.000000000010e-16 E_h
222
223 /// Hertz energy in Joules.
224 const double hertz_joule_relationship = 6.62606896e-34 ; // 0.00000033e-34 J
225
226 /// Hertz energy in Kelvin.
227 const double hertz_kelvin_relationship = 4.7992374e-11 ; // 0.0000084e-11 K
228
229 /// Nuclear magneton.
230 const double nuclear_magneton = 5.05078324e-27 ; // 0.00000013e-27 J T^-1
231
232 /// Nuclear magneton in electron volts per Tesla.
233 const double nuclear_magneton_in_eV_per_T = 3.1524512326e-8 ; // 0.0000000045e-8 eV T^-1
234
235 /// Planck's constant.
236 const double Planck_constant = 6.62606896e-34 ; // 0.00000033e-34 J s
237
238 /// Reduced Planck's constant.
239 const double Planck_constant_over_2_pi = 1.054571628e-34 ; // 0.000000053e-34 J s
240
241 /// Ratio of proton to electron mass.
242 const double proton_electron_mass_ratio = 1836.15267247 ; // 0.00000080
243
244 /// Proton \f$ g \f$ factor.
245 const double proton_g_factor = 5.585694713 ; // 0.000000046
246
247 /// Proton gyromagnetic ratio.
248 const double proton_gyromagnetic_ratio = 2.675222099e8 ; // 0.000000070 e8 s^-1 T^-1
249
250 /// Proton magnetic moment.
251 const double proton_magnetic_moment = 1.410606662e-26 ; // 0.000000037e-26 J T^-1
252
253 /// Proton mass.
254 const double proton_mass = 1.672621637e-27 ; // 0.000000083e-27 kg
255
256 /// Rydberg constant.
257 const double Rydberg_constant = 10973731.568527 ; // 0.000073 m^-1
258
259 /// Speed of light in a vacuum.
260 const double speed_of_light_in_vacuum = 299792458 ; // (exact) m s^-1
261
262 /// Stefan-Boltzmann constant.
263 const double Stefan_Boltzmann_constant = 5.670400e-8 ; // 0.000040e-8 W m^-2 K^-4
264
265 /// Unified atomic mass unit.
266 const double unified_atomic_mass_unit = 1.660538782e-27 ; // 0.000000083e-27 kg
267
268 /// Atomic mass in atomic units
269 const double atomic_mass_in_au = 1822.88848;
270
271 /// conversion from atomic units in reciprocal centimeter
272 const double au2invcm = 219474.6313705;
273
274 /// the dielectric constant \f$\epsilon_0\f$, or the permittivity of vacuum
275 const double dielectric_constant = 8.854187817e-12; // F m^{-1}
276
277 /// speed of light in vacuum in au
279
280 }
281
282}
283
284#endif
const double hartree_hertz_relationship
Hartree energy in Hertz.
Definition constants.h:206
const double electron_volt_hertz_relationship
Electron volt to Hertz relationship.
Definition constants.h:182
const double atomic_unit_of_electric_quadrupole_moment
Electric quadrupole moment in atomic units.
Definition constants.h:86
const double atomic_unit_of_2nd_hyperpolarizablity
Second hyperpolarizability in atomic units.
Definition constants.h:68
const double atomic_unit_of_charge_density
Charge density in atomic units.
Definition constants.h:77
const double proton_mass
Proton mass.
Definition constants.h:254
const double hartree_inverse_meter_relationship
Hartree energy in inverse meters.
Definition constants.h:209
const double atomic_unit_of_energy
Energy in atomic units.
Definition constants.h:101
const double atomic_unit_of_action
Action in atomic units.
Definition constants.h:71
const double electron_volt_joule_relationship
Electron volt to Joule relationship.
Definition constants.h:185
const double fine_structure_constant
Fine structure constant.
Definition constants.h:197
const double atomic_unit_of_time
Time in atomic units.
Definition constants.h:128
const double nuclear_magneton_in_eV_per_T
Nuclear magneton in electron volts per Tesla.
Definition constants.h:233
const double atomic_unit_of_electric_dipole_moment
Electric dipole moment in atomic units.
Definition constants.h:83
const double atomic_unit_of_force
Force in atomic units.
Definition constants.h:104
const double Avogadro_constant
Avogadro's number.
Definition constants.h:134
const double atomic_unit_of_1st_hyperpolarizablity
First hyperpolarizability in atomic units.
Definition constants.h:65
const double electron_magnetic_moment_to_nuclear_magneton_ratio
Ratio between the electron magnetic moment and nuclear magneton.
Definition constants.h:167
const double atomic_unit_of_charge
Charge in atomic units.
Definition constants.h:74
const double atomic_unit_of_magnetic_dipole_moment
Magnetic dipole moment in atomic units.
Definition constants.h:110
const double atomic_unit_of_electric_field_gradient
Electric field gradient in atomic units.
Definition constants.h:92
const double electron_magnetic_moment_to_Bohr_magneton_ratio
Ratio between the electron magnetic moment and Bohr magneton.
Definition constants.h:164
const double Hartree_energy
Hartree energy in Joules.
Definition constants.h:203
const double proton_gyromagnetic_ratio
Proton gyromagnetic ratio.
Definition constants.h:248
const double hertz_hartree_relationship
Hertz energy in Hartrees.
Definition constants.h:221
const double electron_gyromagnetic_ratio
Electron gyromagnetic ratio.
Definition constants.h:155
const double proton_electron_mass_ratio
Ratio of proton to electron mass.
Definition constants.h:242
const double Fermi_coupling_constant
Fermi coupling constant.
Definition constants.h:194
const double electron_volt_hartree_relationship
Electron volt to Hartree conversion.
Definition constants.h:179
const double hertz_electron_volt_relationship
Hertz energy in electron volts.
Definition constants.h:218
const double atomic_unit_of_current
Current in atomic units.
Definition constants.h:80
const double elementary_charge
Elementary charge.
Definition constants.h:188
const double Bohr_magneton
Bohr magneton.
Definition constants.h:137
const double hertz_kelvin_relationship
Hertz energy in Kelvin.
Definition constants.h:227
const double hartree_joule_relationship
Hartree energy in Joules.
Definition constants.h:212
const double electron_g_factor
Electron factor.
Definition constants.h:152
const double speed_of_light_in_vacuum
Speed of light in a vacuum.
Definition constants.h:260
const double electron_volt
Electron volt.
Definition constants.h:176
const double hartree_kelvin_relationship
Hartree energy in Kelvin.
Definition constants.h:215
const double au2invcm
conversion from atomic units in reciprocal centimeter
Definition constants.h:272
const double pi
Mathematical constant .
Definition constants.h:48
const double atomic_mass_constant
Mass constant in atomic units.
Definition constants.h:62
const double atomic_unit_of_mass
Mass in atomic units.
Definition constants.h:119
const double Planck_constant_over_2_pi
Reduced Planck's constant.
Definition constants.h:239
const double atomic_unit_of_velocity
Velocity in atomic units.
Definition constants.h:131
const double calorie_joule_relationship
1 kcal/mol = 4.184 kJ/mol.
Definition constants.h:53
const double atomic_mass_in_au
Atomic mass in atomic units.
Definition constants.h:269
const double nuclear_magneton
Nuclear magneton.
Definition constants.h:230
const double atomic_unit_of_magnetic_flux_density
Magnetic flux density in atomic units.
Definition constants.h:113
const double dielectric_constant
the dielectric constant , or the permittivity of vacuum
Definition constants.h:275
const double electron_magnetic_moment_anomaly
Electron magnetic moment anomaly.
Definition constants.h:161
const double electron_mass
Electron mass.
Definition constants.h:170
const double Planck_constant
Planck's constant.
Definition constants.h:236
const double atomic_unit_of_electric_field
Electric field in atomic units.
Definition constants.h:89
const double Boltzmann_constant
Boltzmann constant.
Definition constants.h:143
const double Debye
Cm (coulomb metre).
Definition constants.h:55
const double electron_magnetic_moment
Electron magnetic moment.
Definition constants.h:158
const double Compton_wavelength
Compton wavelength.
Definition constants.h:146
const double atomic_unit_of_magnetizability
Magnetizability in atomic units.
Definition constants.h:116
const double atomic_unit_of_electric_polarizablity
Electric polarizability in atomic units.
Definition constants.h:95
const double Bohr_radius
Bohr radius.
Definition constants.h:140
const double hartree_electron_volt_relationship
Hartree to electron volt relationship.
Definition constants.h:200
const double proton_magnetic_moment
Proton magnetic moment.
Definition constants.h:251
const double atomic_unit_of_permittivity
Permittivity in atomic units.
Definition constants.h:125
const double Faraday_constant
Faraday constant.
Definition constants.h:191
const double conductance_quantum
Quantum of conductance, .
Definition constants.h:149
const double electron_proton_mass_ratio
Ratio of the electron to proton mass.
Definition constants.h:173
const double proton_g_factor
Proton factor.
Definition constants.h:245
const double speed_of_light_in_vacuum_in_au
speed of light in vacuum in au
Definition constants.h:278
const double unified_atomic_mass_unit
Unified atomic mass unit.
Definition constants.h:266
const double atomic_unit_of_momentum
Momentum in atomic units.
Definition constants.h:122
const double hertz_joule_relationship
Hertz energy in Joules.
Definition constants.h:224
const double atomic_unit_of_electric_potential
Electric potential in atomic units.
Definition constants.h:98
const double Rydberg_constant
Rydberg constant.
Definition constants.h:257
const double Stefan_Boltzmann_constant
Stefan-Boltzmann constant.
Definition constants.h:263
const double atomic_unit_of_length
Length in atomic units.
Definition constants.h:107
Namespace for all elements and tools of MADNESS.
Definition DFParameters.h:10