MADNESS
0.10.1
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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, . More... | |
const double | Debye = 3.335640035e-30 |
Cm (coulomb metre). More... | |
const double | dielectric_constant = 8.854187817e-12 |
the dielectric constant , or the permittivity of vacuum More... | |
const double | electron_g_factor = -2.0023193043622 |
Electron 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 . 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 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... | |
Namespace storing mathematical and physical constants.
const double madness::constants::atomic_mass_constant = 1.660538782e-27 |
Mass constant in atomic units.
Referenced by madness::Nemo::compute_IR_intensities().
const double madness::constants::atomic_mass_in_au = 1822.88848 |
Atomic mass in atomic units.
Referenced by madness::Nemo::compute_IR_intensities(), madness::MolecularOptimizer::compute_reduced_mass(), compute_reduced_mass(), madness::Atom::get_mass_in_au(), projector_external_dof(), and madness::MolecularOptimizer::projector_external_dof().
const double madness::constants::atomic_unit_of_1st_hyperpolarizablity = 3.206361533e-53 |
First hyperpolarizability in atomic units.
const double madness::constants::atomic_unit_of_2nd_hyperpolarizablity = 6.23538095e-65 |
Second hyperpolarizability in atomic units.
const double madness::constants::atomic_unit_of_action = 1.054571628e-34 |
Action in atomic units.
const double madness::constants::atomic_unit_of_charge_density = 1.081202300e12 |
Charge density in atomic units.
const double madness::constants::atomic_unit_of_current = 6.62361763e-3 |
Current in atomic units.
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().
const double madness::constants::atomic_unit_of_electric_field = 5.14220632e11 |
Electric field in atomic units.
const double madness::constants::atomic_unit_of_electric_field_gradient = 9.71736166e21 |
Electric field gradient in atomic units.
const double madness::constants::atomic_unit_of_electric_polarizablity = 1.6487772536e-41 |
Electric polarizability in atomic units.
const double madness::constants::atomic_unit_of_electric_potential = 27.21138386 |
Electric potential in atomic units.
const double madness::constants::atomic_unit_of_electric_quadrupole_moment = 4.48655107e-40 |
Electric quadrupole moment in atomic units.
const double madness::constants::atomic_unit_of_energy = 4.35974394e-18 |
Energy in atomic units.
const double madness::constants::atomic_unit_of_force = 8.23872206e-8 |
Force in atomic units.
const double madness::constants::atomic_unit_of_length = 0.52917720859e-10 |
Length in atomic units.
Referenced by madness::Molecule::Molecule(), madness::Molecule::add_atom(), madness::Nemo::compute_IR_intensities(), madness::Molecule::read(), MolecularEntity::read_file(), and madness::Molecule::read_xyz().
const double madness::constants::atomic_unit_of_magnetic_dipole_moment = 1.854801830e-23 |
Magnetic dipole moment in atomic units.
const double madness::constants::atomic_unit_of_magnetic_flux_density = 2.350517382e5 |
Magnetic flux density in atomic units.
const double madness::constants::atomic_unit_of_magnetizability = 7.891036433e-29 |
Magnetizability in atomic units.
const double madness::constants::atomic_unit_of_mass = 9.10938215e-31 |
Mass in atomic units.
const double madness::constants::atomic_unit_of_momentum = 1.992851565e-24 |
Momentum in atomic units.
const double madness::constants::atomic_unit_of_permittivity = 1.112650056e-10 |
Permittivity in atomic units.
const double madness::constants::atomic_unit_of_time = 2.418884326505e-17 |
Time in atomic units.
const double madness::constants::atomic_unit_of_velocity = 2.1876912541e6 |
Velocity in atomic units.
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().
const double madness::constants::Avogadro_constant = 6.02214179e23 |
Avogadro's number.
Referenced by madness::Nemo::compute_IR_intensities().
const double madness::constants::Bohr_magneton = 927.400915e-26 |
Bohr magneton.
const double madness::constants::Bohr_radius = 0.52917720859e-10 |
Bohr radius.
const double madness::constants::Boltzmann_constant = 1.3806504e-23 |
Boltzmann constant.
const double madness::constants::calorie_joule_relationship = 4.184000000 |
1 kcal/mol = 4.184 kJ/mol.
const double madness::constants::Compton_wavelength = 2.4263102175e-12 |
Compton wavelength.
const double madness::constants::conductance_quantum = 7.7480917004e-5 |
Quantum of conductance, .
const double madness::constants::Debye = 3.335640035e-30 |
Cm (coulomb metre).
const double madness::constants::dielectric_constant = 8.854187817e-12 |
the dielectric constant , or the permittivity of vacuum
Referenced by madness::Nemo::compute_IR_intensities().
const double madness::constants::electron_g_factor = -2.0023193043622 |
Electron factor.
const double madness::constants::electron_gyromagnetic_ratio = 1.760859770e11 |
Electron gyromagnetic ratio.
const double madness::constants::electron_magnetic_moment = -928.476377e-26 |
Electron magnetic moment.
const double madness::constants::electron_magnetic_moment_anomaly = 1.15965218111e-3 |
Electron magnetic moment anomaly.
const double madness::constants::electron_magnetic_moment_to_Bohr_magneton_ratio = -1.00115965218111 |
Ratio between the electron magnetic moment and Bohr magneton.
const double madness::constants::electron_magnetic_moment_to_nuclear_magneton_ratio = -1838.28197092 |
Ratio between the electron magnetic moment and nuclear magneton.
const double madness::constants::electron_mass = 9.10938215e-31 |
Electron mass.
const double madness::constants::electron_proton_mass_ratio = 5.4461702177e-4 |
Ratio of the electron to proton mass.
const double madness::constants::electron_volt = 1.602176487e-19 |
Electron volt.
const double madness::constants::electron_volt_hartree_relationship = 3.674932540e-2 |
Electron volt to Hartree conversion.
const double madness::constants::electron_volt_hertz_relationship = 2.417989454e14 |
Electron volt to Hertz relationship.
const double madness::constants::electron_volt_joule_relationship = 1.602176487e-19 |
Electron volt to Joule relationship.
const double madness::constants::elementary_charge = 1.602176487e-19 |
Elementary charge.
const double madness::constants::Faraday_constant = 96485.3399 |
Faraday constant.
const double madness::constants::Fermi_coupling_constant = 1.16637e-5 |
Fermi coupling constant.
const double madness::constants::fine_structure_constant = 7.2973525376e-3 |
Fine structure constant.
Referenced by main(), Ansatz0::make_guess(), and make_sp().
const double madness::constants::hartree_electron_volt_relationship = 27.21138386 |
Hartree to electron volt relationship.
Referenced by madness::TDHF::analyze().
const double madness::constants::Hartree_energy = 4.35974394e-18 |
Hartree energy in Joules.
const double madness::constants::hartree_hertz_relationship = 6.579683920722e15 |
Hartree energy in Hertz.
const double madness::constants::hartree_inverse_meter_relationship = 2.194746313705e7 |
Hartree energy in inverse meters.
const double madness::constants::hartree_joule_relationship = 4.35974394e-18 |
Hartree energy in Joules.
const double madness::constants::hartree_kelvin_relationship = 3.1577465e5 |
Hartree energy in Kelvin.
const double madness::constants::hertz_electron_volt_relationship = 4.13566733e-15 |
Hertz energy in electron volts.
const double madness::constants::hertz_hartree_relationship = 1.519829846006e-16 |
Hertz energy in Hartrees.
const double madness::constants::hertz_joule_relationship = 6.62606896e-34 |
Hertz energy in Joules.
const double madness::constants::hertz_kelvin_relationship = 4.7992374e-11 |
Hertz energy in Kelvin.
const double madness::constants::nuclear_magneton_in_eV_per_T = 3.1524512326e-8 |
Nuclear magneton in electron volts per Tesla.
const double madness::constants::pi = 3.14159265358979323846264338328 |
Mathematical constant .
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().
const double madness::constants::Planck_constant = 6.62606896e-34 |
Planck's constant.
const double madness::constants::Planck_constant_over_2_pi = 1.054571628e-34 |
Reduced Planck's constant.
const double madness::constants::proton_electron_mass_ratio = 1836.15267247 |
Ratio of proton to electron mass.
const double madness::constants::proton_g_factor = 5.585694713 |
Proton factor.
const double madness::constants::proton_gyromagnetic_ratio = 2.675222099e8 |
Proton gyromagnetic ratio.
const double madness::constants::proton_magnetic_moment = 1.410606662e-26 |
Proton magnetic moment.
const double madness::constants::proton_mass = 1.672621637e-27 |
Proton mass.
const double madness::constants::Rydberg_constant = 10973731.568527 |
Rydberg constant.
const double madness::constants::speed_of_light_in_vacuum = 299792458 |
Speed of light in a vacuum.
Referenced by madness::Nemo::compute_IR_intensities().
const double madness::constants::speed_of_light_in_vacuum_in_au = 1.0/fine_structure_constant |
speed of light in vacuum in au
const double madness::constants::Stefan_Boltzmann_constant = 5.670400e-8 |
Stefan-Boltzmann constant.
const double madness::constants::unified_atomic_mass_unit = 1.660538782e-27 |
Unified atomic mass unit.