MADNESS  0.10.1
Variables
madness::constants Namespace Reference

Namespace storing mathematical and physical constants. More...

Variables

const double atomic_mass_constant = 1.660538782e-27
 Mass constant in atomic units. More...
 
const double atomic_mass_in_au = 1822.88848
 Atomic mass in atomic units. More...
 
const double atomic_unit_of_1st_hyperpolarizablity = 3.206361533e-53
 First hyperpolarizability in atomic units. More...
 
const double atomic_unit_of_2nd_hyperpolarizablity = 6.23538095e-65
 Second hyperpolarizability in atomic units. More...
 
const double atomic_unit_of_action = 1.054571628e-34
 Action in atomic units. More...
 
const double atomic_unit_of_charge = 1.602176487e-19
 Charge in atomic units. More...
 
const double atomic_unit_of_charge_density = 1.081202300e12
 Charge density in atomic units. More...
 
const double atomic_unit_of_current = 6.62361763e-3
 Current in atomic units. More...
 
const double atomic_unit_of_electric_dipole_moment = 8.47835281e-30
 Electric dipole moment in atomic units. More...
 
const double atomic_unit_of_electric_field = 5.14220632e11
 Electric field in atomic units. More...
 
const double atomic_unit_of_electric_field_gradient = 9.71736166e21
 Electric field gradient in atomic units. More...
 
const double atomic_unit_of_electric_polarizablity = 1.6487772536e-41
 Electric polarizability in atomic units. More...
 
const double atomic_unit_of_electric_potential = 27.21138386
 Electric potential in atomic units. More...
 
const double atomic_unit_of_electric_quadrupole_moment = 4.48655107e-40
 Electric quadrupole moment in atomic units. More...
 
const double atomic_unit_of_energy = 4.35974394e-18
 Energy in atomic units. More...
 
const double atomic_unit_of_force = 8.23872206e-8
 Force in atomic units. More...
 
const double atomic_unit_of_length = 0.52917720859e-10
 Length in atomic units. More...
 
const double atomic_unit_of_magnetic_dipole_moment = 1.854801830e-23
 Magnetic dipole moment in atomic units. More...
 
const double atomic_unit_of_magnetic_flux_density = 2.350517382e5
 Magnetic flux density in atomic units. More...
 
const double atomic_unit_of_magnetizability = 7.891036433e-29
 Magnetizability in atomic units. More...
 
const double atomic_unit_of_mass = 9.10938215e-31
 Mass in atomic units. More...
 
const double atomic_unit_of_momentum = 1.992851565e-24
 Momentum in atomic units. More...
 
const double atomic_unit_of_permittivity = 1.112650056e-10
 Permittivity in atomic units. More...
 
const double atomic_unit_of_time = 2.418884326505e-17
 Time in atomic units. More...
 
const double atomic_unit_of_velocity = 2.1876912541e6
 Velocity in atomic units. More...
 
const double au2invcm = 219474.6313705
 conversion from atomic units in reciprocal centimeter More...
 
const double Avogadro_constant = 6.02214179e23
 Avogadro's number. More...
 
const double Bohr_magneton = 927.400915e-26
 Bohr magneton. More...
 
const double Bohr_radius = 0.52917720859e-10
 Bohr radius. More...
 
const double Boltzmann_constant = 1.3806504e-23
 Boltzmann constant. More...
 
const double calorie_joule_relationship = 4.184000000
 1 kcal/mol = 4.184 kJ/mol. More...
 
const double Compton_wavelength = 2.4263102175e-12
 Compton wavelength. More...
 
const double conductance_quantum = 7.7480917004e-5
 Quantum of conductance, $ 2e^2/h $. More...
 
const double Debye = 3.335640035e-30
 Cm (coulomb metre). More...
 
const double dielectric_constant = 8.854187817e-12
 the dielectric constant $\epsilon_0$, or the permittivity of vacuum More...
 
const double electron_g_factor = -2.0023193043622
 Electron $g$ factor. More...
 
const double electron_gyromagnetic_ratio = 1.760859770e11
 Electron gyromagnetic ratio. More...
 
const double electron_magnetic_moment = -928.476377e-26
 Electron magnetic moment. More...
 
const double electron_magnetic_moment_anomaly = 1.15965218111e-3
 Electron magnetic moment anomaly. More...
 
const double electron_magnetic_moment_to_Bohr_magneton_ratio = -1.00115965218111
 Ratio between the electron magnetic moment and Bohr magneton. More...
 
const double electron_magnetic_moment_to_nuclear_magneton_ratio = -1838.28197092
 Ratio between the electron magnetic moment and nuclear magneton. More...
 
const double electron_mass = 9.10938215e-31
 Electron mass. More...
 
const double electron_proton_mass_ratio = 5.4461702177e-4
 Ratio of the electron to proton mass. More...
 
const double electron_volt = 1.602176487e-19
 Electron volt. More...
 
const double electron_volt_hartree_relationship = 3.674932540e-2
 Electron volt to Hartree conversion. More...
 
const double electron_volt_hertz_relationship = 2.417989454e14
 Electron volt to Hertz relationship. More...
 
const double electron_volt_joule_relationship = 1.602176487e-19
 Electron volt to Joule relationship. More...
 
const double elementary_charge = 1.602176487e-19
 Elementary charge. More...
 
const double Faraday_constant = 96485.3399
 Faraday constant. More...
 
const double Fermi_coupling_constant = 1.16637e-5
 Fermi coupling constant. More...
 
const double fine_structure_constant = 7.2973525376e-3
 Fine structure constant. More...
 
const double hartree_electron_volt_relationship = 27.21138386
 Hartree to electron volt relationship. More...
 
const double Hartree_energy = 4.35974394e-18
 Hartree energy in Joules. More...
 
const double hartree_hertz_relationship = 6.579683920722e15
 Hartree energy in Hertz. More...
 
const double hartree_inverse_meter_relationship = 2.194746313705e7
 Hartree energy in inverse meters. More...
 
const double hartree_joule_relationship = 4.35974394e-18
 Hartree energy in Joules. More...
 
const double hartree_kelvin_relationship = 3.1577465e5
 Hartree energy in Kelvin. More...
 
const double hertz_electron_volt_relationship = 4.13566733e-15
 Hertz energy in electron volts. More...
 
const double hertz_hartree_relationship = 1.519829846006e-16
 Hertz energy in Hartrees. More...
 
const double hertz_joule_relationship = 6.62606896e-34
 Hertz energy in Joules. More...
 
const double hertz_kelvin_relationship = 4.7992374e-11
 Hertz energy in Kelvin. More...
 
const double nuclear_magneton = 5.05078324e-27
 Nuclear magneton. More...
 
const double nuclear_magneton_in_eV_per_T = 3.1524512326e-8
 Nuclear magneton in electron volts per Tesla. More...
 
const double pi = 3.14159265358979323846264338328
 Mathematical constant $\pi$. More...
 
const double Planck_constant = 6.62606896e-34
 Planck's constant. More...
 
const double Planck_constant_over_2_pi = 1.054571628e-34
 Reduced Planck's constant. More...
 
const double proton_electron_mass_ratio = 1836.15267247
 Ratio of proton to electron mass. More...
 
const double proton_g_factor = 5.585694713
 Proton $ g $ factor. More...
 
const double proton_gyromagnetic_ratio = 2.675222099e8
 Proton gyromagnetic ratio. More...
 
const double proton_magnetic_moment = 1.410606662e-26
 Proton magnetic moment. More...
 
const double proton_mass = 1.672621637e-27
 Proton mass. More...
 
const double Rydberg_constant = 10973731.568527
 Rydberg constant. More...
 
const double speed_of_light_in_vacuum = 299792458
 Speed of light in a vacuum. More...
 
const double speed_of_light_in_vacuum_in_au = 1.0/fine_structure_constant
 speed of light in vacuum in au More...
 
const double Stefan_Boltzmann_constant = 5.670400e-8
 Stefan-Boltzmann constant. More...
 
const double unified_atomic_mass_unit = 1.660538782e-27
 Unified atomic mass unit. More...
 

Detailed Description

Namespace storing mathematical and physical constants.

Variable Documentation

◆ atomic_mass_constant

const double madness::constants::atomic_mass_constant = 1.660538782e-27

Mass constant in atomic units.

Referenced by madness::Nemo::compute_IR_intensities().

◆ atomic_mass_in_au

const double madness::constants::atomic_mass_in_au = 1822.88848

◆ atomic_unit_of_1st_hyperpolarizablity

const double madness::constants::atomic_unit_of_1st_hyperpolarizablity = 3.206361533e-53

First hyperpolarizability in atomic units.

◆ atomic_unit_of_2nd_hyperpolarizablity

const double madness::constants::atomic_unit_of_2nd_hyperpolarizablity = 6.23538095e-65

Second hyperpolarizability in atomic units.

◆ atomic_unit_of_action

const double madness::constants::atomic_unit_of_action = 1.054571628e-34

Action in atomic units.

◆ atomic_unit_of_charge

const double madness::constants::atomic_unit_of_charge = 1.602176487e-19

Charge in atomic units.

◆ atomic_unit_of_charge_density

const double madness::constants::atomic_unit_of_charge_density = 1.081202300e12

Charge density in atomic units.

◆ atomic_unit_of_current

const double madness::constants::atomic_unit_of_current = 6.62361763e-3

Current in atomic units.

◆ atomic_unit_of_electric_dipole_moment

const double madness::constants::atomic_unit_of_electric_dipole_moment = 8.47835281e-30

Electric dipole moment in atomic units.

Referenced by madness::Nemo::compute_IR_intensities().

◆ atomic_unit_of_electric_field

const double madness::constants::atomic_unit_of_electric_field = 5.14220632e11

Electric field in atomic units.

◆ atomic_unit_of_electric_field_gradient

const double madness::constants::atomic_unit_of_electric_field_gradient = 9.71736166e21

Electric field gradient in atomic units.

◆ atomic_unit_of_electric_polarizablity

const double madness::constants::atomic_unit_of_electric_polarizablity = 1.6487772536e-41

Electric polarizability in atomic units.

◆ atomic_unit_of_electric_potential

const double madness::constants::atomic_unit_of_electric_potential = 27.21138386

Electric potential in atomic units.

◆ atomic_unit_of_electric_quadrupole_moment

const double madness::constants::atomic_unit_of_electric_quadrupole_moment = 4.48655107e-40

Electric quadrupole moment in atomic units.

◆ atomic_unit_of_energy

const double madness::constants::atomic_unit_of_energy = 4.35974394e-18

Energy in atomic units.

◆ atomic_unit_of_force

const double madness::constants::atomic_unit_of_force = 8.23872206e-8

Force in atomic units.

◆ atomic_unit_of_length

const double madness::constants::atomic_unit_of_length = 0.52917720859e-10

◆ atomic_unit_of_magnetic_dipole_moment

const double madness::constants::atomic_unit_of_magnetic_dipole_moment = 1.854801830e-23

Magnetic dipole moment in atomic units.

◆ atomic_unit_of_magnetic_flux_density

const double madness::constants::atomic_unit_of_magnetic_flux_density = 2.350517382e5

Magnetic flux density in atomic units.

◆ atomic_unit_of_magnetizability

const double madness::constants::atomic_unit_of_magnetizability = 7.891036433e-29

Magnetizability in atomic units.

◆ atomic_unit_of_mass

const double madness::constants::atomic_unit_of_mass = 9.10938215e-31

Mass in atomic units.

◆ atomic_unit_of_momentum

const double madness::constants::atomic_unit_of_momentum = 1.992851565e-24

Momentum in atomic units.

◆ atomic_unit_of_permittivity

const double madness::constants::atomic_unit_of_permittivity = 1.112650056e-10

Permittivity in atomic units.

◆ atomic_unit_of_time

const double madness::constants::atomic_unit_of_time = 2.418884326505e-17

Time in atomic units.

◆ atomic_unit_of_velocity

const double madness::constants::atomic_unit_of_velocity = 2.1876912541e6

Velocity in atomic units.

◆ au2invcm

const double madness::constants::au2invcm = 219474.6313705

conversion from atomic units in reciprocal centimeter

Referenced by madness::Nemo::hessian(), and madness::MolecularOptimizer::optimize_quasi_newton().

◆ Avogadro_constant

const double madness::constants::Avogadro_constant = 6.02214179e23

Avogadro's number.

Referenced by madness::Nemo::compute_IR_intensities().

◆ Bohr_magneton

const double madness::constants::Bohr_magneton = 927.400915e-26

Bohr magneton.

◆ Bohr_radius

const double madness::constants::Bohr_radius = 0.52917720859e-10

Bohr radius.

◆ Boltzmann_constant

const double madness::constants::Boltzmann_constant = 1.3806504e-23

Boltzmann constant.

◆ calorie_joule_relationship

const double madness::constants::calorie_joule_relationship = 4.184000000

1 kcal/mol = 4.184 kJ/mol.

◆ Compton_wavelength

const double madness::constants::Compton_wavelength = 2.4263102175e-12

Compton wavelength.

◆ conductance_quantum

const double madness::constants::conductance_quantum = 7.7480917004e-5

Quantum of conductance, $ 2e^2/h $.

◆ Debye

const double madness::constants::Debye = 3.335640035e-30

Cm (coulomb metre).

◆ dielectric_constant

const double madness::constants::dielectric_constant = 8.854187817e-12

the dielectric constant $\epsilon_0$, or the permittivity of vacuum

Referenced by madness::Nemo::compute_IR_intensities().

◆ electron_g_factor

const double madness::constants::electron_g_factor = -2.0023193043622

Electron $g$ factor.

◆ electron_gyromagnetic_ratio

const double madness::constants::electron_gyromagnetic_ratio = 1.760859770e11

Electron gyromagnetic ratio.

◆ electron_magnetic_moment

const double madness::constants::electron_magnetic_moment = -928.476377e-26

Electron magnetic moment.

◆ electron_magnetic_moment_anomaly

const double madness::constants::electron_magnetic_moment_anomaly = 1.15965218111e-3

Electron magnetic moment anomaly.

◆ electron_magnetic_moment_to_Bohr_magneton_ratio

const double madness::constants::electron_magnetic_moment_to_Bohr_magneton_ratio = -1.00115965218111

Ratio between the electron magnetic moment and Bohr magneton.

◆ electron_magnetic_moment_to_nuclear_magneton_ratio

const double madness::constants::electron_magnetic_moment_to_nuclear_magneton_ratio = -1838.28197092

Ratio between the electron magnetic moment and nuclear magneton.

◆ electron_mass

const double madness::constants::electron_mass = 9.10938215e-31

Electron mass.

◆ electron_proton_mass_ratio

const double madness::constants::electron_proton_mass_ratio = 5.4461702177e-4

Ratio of the electron to proton mass.

◆ electron_volt

const double madness::constants::electron_volt = 1.602176487e-19

Electron volt.

◆ electron_volt_hartree_relationship

const double madness::constants::electron_volt_hartree_relationship = 3.674932540e-2

Electron volt to Hartree conversion.

◆ electron_volt_hertz_relationship

const double madness::constants::electron_volt_hertz_relationship = 2.417989454e14

Electron volt to Hertz relationship.

◆ electron_volt_joule_relationship

const double madness::constants::electron_volt_joule_relationship = 1.602176487e-19

Electron volt to Joule relationship.

◆ elementary_charge

const double madness::constants::elementary_charge = 1.602176487e-19

Elementary charge.

◆ Faraday_constant

const double madness::constants::Faraday_constant = 96485.3399

Faraday constant.

◆ Fermi_coupling_constant

const double madness::constants::Fermi_coupling_constant = 1.16637e-5

Fermi coupling constant.

◆ fine_structure_constant

const double madness::constants::fine_structure_constant = 7.2973525376e-3

Fine structure constant.

Referenced by main(), Ansatz0::make_guess(), and make_sp().

◆ hartree_electron_volt_relationship

const double madness::constants::hartree_electron_volt_relationship = 27.21138386

Hartree to electron volt relationship.

Referenced by madness::TDHF::analyze().

◆ Hartree_energy

const double madness::constants::Hartree_energy = 4.35974394e-18

Hartree energy in Joules.

◆ hartree_hertz_relationship

const double madness::constants::hartree_hertz_relationship = 6.579683920722e15

Hartree energy in Hertz.

◆ hartree_inverse_meter_relationship

const double madness::constants::hartree_inverse_meter_relationship = 2.194746313705e7

Hartree energy in inverse meters.

◆ hartree_joule_relationship

const double madness::constants::hartree_joule_relationship = 4.35974394e-18

Hartree energy in Joules.

◆ hartree_kelvin_relationship

const double madness::constants::hartree_kelvin_relationship = 3.1577465e5

Hartree energy in Kelvin.

◆ hertz_electron_volt_relationship

const double madness::constants::hertz_electron_volt_relationship = 4.13566733e-15

Hertz energy in electron volts.

◆ hertz_hartree_relationship

const double madness::constants::hertz_hartree_relationship = 1.519829846006e-16

Hertz energy in Hartrees.

◆ hertz_joule_relationship

const double madness::constants::hertz_joule_relationship = 6.62606896e-34

Hertz energy in Joules.

◆ hertz_kelvin_relationship

const double madness::constants::hertz_kelvin_relationship = 4.7992374e-11

Hertz energy in Kelvin.

◆ nuclear_magneton

const double madness::constants::nuclear_magneton = 5.05078324e-27

Nuclear magneton.

◆ nuclear_magneton_in_eV_per_T

const double madness::constants::nuclear_magneton_in_eV_per_T = 3.1524512326e-8

Nuclear magneton in electron volts per Tesla.

◆ pi

const double madness::constants::pi = 3.14159265358979323846264338328

Mathematical constant $\pi$.

Referenced by madness::BandlimitedPropagator::BandlimitedPropagator(), EwaldNuclearPotentialFunctor::EwaldNuclearPotentialFunctor(), FermiNucDistFunctor::FermiNucDistFunctor(), HO_function< NDIM >::HO_function(), MolecularNuclearPotentialFunctor2::MolecularNuclearPotentialFunctor2(), OpFExact::OpFExact(), madness::ProjRLMFunctor::ProjRLMFunctor(), refpotfunctor::refpotfunctor(), madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution(), SVPESolver::SVPESolver(), A(), A2(), apply_potential(), area_two_spheres(), bend(), madness::GFit< T, NDIM >::bsh_fit(), madness::GFit< T, NDIM >::bsh_fit_ndim(), madness::GFit< T, NDIM >::bsh_spherical_moments(), madness::GFit< T, NDIM >::BSHFit(), charge_function(), madness::trajectory< NDIM >::circle2(), madness::trajectory< NDIM >::circle_6d(), madness::MP2::compute_gQf(), madness::Nemo::compute_IR_intensities(), compute_madelung_energy(), compute_madelung_energy_PWSCF(), conv_prime_g(), converge(), convg(), madness::F12Potentials::convolve_with_fg(), madness::F12Potentials::convolve_with_fU(), madness::GFit< T, NDIM >::CoulombFit(), madness::d2smoothed_potential(), madness::GaussianDomainMask::dmask(), MolecularMaskBase::dmask(), DSphere::dmask(), madness::RandomizedMatrixDecomposition< T >::do_compute_range(), EwaldNuclearPotentialFunctor::do_G_sum_v1(), EwaldNuclearPotentialFunctor::do_G_sum_v2(), EwaldNuclearPotentialFunctor::do_R_sum_v1(), madness::NuclearCorrelationFactor::dsmoothed_unitvec(), madness::GaussianDomainMask::dsurface(), Ebar(), electronic_charge_function(), madness::CoreOrbital::eval_radial(), madness::CoreOrbital::eval_radial_derivative(), madness::GFit< T, NDIM >::F2GFit(), madness::GFit< T, NDIM >::FGFit(), function(), g(), gaussian(), gaussian1(), gaussian2(), gaussian3(), madness::GFit< T, NDIM >::gaussian_spherical_moments(), gen_ce(), generate_G_vectors(), madness::Solver< T, NDIM >::genkmesh(), madness::GaussianConvolution1DCache< Q >::get(), gprime(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), gradPbarA(), madness::GradSlaterOperator(), guess(), madness::Solver< T, NDIM >::init(), madness::TwoElectronInterface< T, NDIM >::initialize(), madness::SeparatedConvolution< Q, NDIM >::initialize(), iterate(), iterate_excite(), madness::Nemo::kinetic_energy_potential(), laser(), main(), make_grad_operator(), madness::Nemo::make_laplacian_density(), make_operator(), GygiPot::make_surfcharge(), SurfaceMoleculeInteraction::make_surfcharge(), ContractedGaussianShell::normalize(), madness::ContractedGaussianShell::normalize(), nuc_func(), nuclear_charge_function(), madness::ProjRLMFunctor::operator()(), Charge::operator()(), DPot::operator()(), madness::WSTAtomicBasisFunctor::operator()(), SphericalHarmonics::operator()(), uexact::operator()(), GaussianPotential::operator()(), gauss_1d::operator()(), PbarA(), phi_guess(), potential(), potn(), FermiNucDistFunctor::print_details(), propagate(), psi_guess(), pw_lhs(), pw_rhs(), q(), random_gaussian(), rho_func(), rho_function(), rk_v(), madness::GFit< T, NDIM >::slater_fit(), madness::smoothed_density(), madness::NuclearCorrelationFactor::smoothed_unitvec(), source(), source1(), MolecularMaskBase::special_points(), madness::GaussianDomainMask::surface(), ConstantSphere::SurfaceIntegral(), InhomoConstantSphere::SurfaceIntegral(), CosineSphere::SurfaceIntegral(), Y20Sphere::SurfaceIntegral(), test_bsh(), test_chin_chen(), test_combined_operators(), test_gaussian_num_coeffs(), test_gconv(), test_gence2(), test_opdir(), test_per(), test_periodic(), test_periodic1(), test_proj(), test_tight_diffuse(), test_trotter(), u(), uinitial(), GygiPot::V_epsilon(), madness::FunctionImpl< T, NDIM >::vol_nsphere(), madness::randomgrid< NDIM >::volume(), volume_two_spheres(), ConstantSphere::VolumeIntegral(), InhomoConstantSphere::VolumeIntegral(), CosineSphere::VolumeIntegral(), Y20Sphere::VolumeIntegral(), w(), and madness::LowRankFunctionFactory< T, NDIM, LDIM >::Yformer().

◆ Planck_constant

const double madness::constants::Planck_constant = 6.62606896e-34

Planck's constant.

◆ Planck_constant_over_2_pi

const double madness::constants::Planck_constant_over_2_pi = 1.054571628e-34

Reduced Planck's constant.

◆ proton_electron_mass_ratio

const double madness::constants::proton_electron_mass_ratio = 1836.15267247

Ratio of proton to electron mass.

◆ proton_g_factor

const double madness::constants::proton_g_factor = 5.585694713

Proton $ g $ factor.

◆ proton_gyromagnetic_ratio

const double madness::constants::proton_gyromagnetic_ratio = 2.675222099e8

Proton gyromagnetic ratio.

◆ proton_magnetic_moment

const double madness::constants::proton_magnetic_moment = 1.410606662e-26

Proton magnetic moment.

◆ proton_mass

const double madness::constants::proton_mass = 1.672621637e-27

Proton mass.

◆ Rydberg_constant

const double madness::constants::Rydberg_constant = 10973731.568527

Rydberg constant.

◆ speed_of_light_in_vacuum

const double madness::constants::speed_of_light_in_vacuum = 299792458

Speed of light in a vacuum.

Referenced by madness::Nemo::compute_IR_intensities().

◆ speed_of_light_in_vacuum_in_au

const double madness::constants::speed_of_light_in_vacuum_in_au = 1.0/fine_structure_constant

speed of light in vacuum in au

◆ Stefan_Boltzmann_constant

const double madness::constants::Stefan_Boltzmann_constant = 5.670400e-8

Stefan-Boltzmann constant.

◆ unified_atomic_mass_unit

const double madness::constants::unified_atomic_mass_unit = 1.660538782e-27

Unified atomic mass unit.