constants.hpp File Reference

#include "layer_0_core/types/type_aliases.hpp"

Go to the source code of this file.

Namespaces
namespace	q3
namespace	q3::constants

Variables
constexpr Real	q3::constants::ANGSTROM_TO_BOHR = 1.0 / BOHR_RADIUS_ANGSTROM
	Ångström → Bohr (ANGSTROM_AU)
constexpr Real	q3::constants::ATOMIC_MASS_UNIT_RY = ATOMIC_MASS_UNIT_SI / ELECTRON_MASS_SI / 2.0
	AMU → Rydberg atomic units (AMU_RY)
constexpr Real	q3::constants::ATOMIC_MASS_UNIT_SI = 1.66053906660e-27
constexpr Real	q3::constants::BOHR_RADIUS_ANGSTROM = BOHR_RADIUS_SI * 1.0e10
	Bohr radius in Ångströms (BOHR_RADIUS_SI * 1e10; BOHR_RADIUS_ANGSTROM)
constexpr Real	q3::constants::BOHR_RADIUS_SI = 0.529177210903e-10
constexpr Real	q3::constants::BOLTZMANN_CONSTANT_RY = BOLTZMANN_CONSTANT_SI / RYDBERG_SI
	Boltzmann constant in Rydberg units (K_BOLTZMANN_RY)
constexpr Real	q3::constants::BOLTZMANN_CONSTANT_SI = 1.380649e-23
constexpr Real	q3::constants::default_starting_magnetization = 0.2
constexpr Real	q3::constants::degrees_to_radians = pi / 180.0
constexpr Real	q3::constants::ELECTRON_CHARGE_SI = 1.602176634e-19
constexpr Real	q3::constants::electron_charge_squared_rydberg = 2.0
constexpr Real	q3::constants::ELECTRON_MASS_SI = 9.1093837015e-31
constexpr Real	q3::constants::ELECTRONVOLT_SI = 1.602176634e-19
constexpr Real	q3::constants::epsilon_1e_minus_12 = 1.0e-12
constexpr Real	q3::constants::epsilon_1e_minus_14 = 1.0e-14
constexpr Real	q3::constants::epsilon_1e_minus_16 = 1.0e-16
constexpr Real	q3::constants::epsilon_1e_minus_4 = 1.0e-4
constexpr Real	q3::constants::epsilon_1e_minus_6 = 1.0e-6
constexpr Real	q3::constants::epsilon_1e_minus_8 = 1.0e-8
constexpr Real	q3::constants::four_pi = 4.0 * pi
constexpr Real	q3::constants::HARTREE_SI = 4.3597447222071e-18
constexpr Real	q3::constants::HARTREE_TO_EV = HARTREE_SI / ELECTRONVOLT_SI
	Hartree → eV (AUTOEV)
constexpr Real	q3::constants::hubbard_anderson_secant_minimum_denominator = 1e-24
constexpr Real	q3::constants::hubbard_anderson_theta_limit = 0.9
constexpr int	q3::constants::hubbard_damping_trigger_iterations = 3
constexpr int	q3::constants::non_self_consistent_field_maximum_davidson_iterations = 200
constexpr int	q3::constants::non_self_consistent_field_minimum_davidson_basis_expansion_factor = 4
constexpr Real	q3::constants::pi = 3.14159265358979323846
constexpr Real	q3::constants::PLANCK_CONSTANT_SI = 6.62607015e-34
constexpr Real	q3::constants::RY_TO_EV = HARTREE_TO_EV / 2.0
constexpr Real	q3::constants::RYDBERG_SI = HARTREE_SI / 2.0
constexpr Real	q3::constants::RYDBERG_TO_KILOBAR
	Rydberg → kbar (RY_KBAR): 10 * AU_GPA / 2.
constexpr Real	q3::constants::SPEED_OF_LIGHT_SI = 2.99792458e+8
constexpr Real	q3::constants::spin_degeneracy = 2.0
constexpr Real	q3::constants::sqrt2 = 1.41421356237309504880
constexpr Real	q3::constants::sqrt_pi = 1.77245385090551602729
constexpr Real	q3::constants::two_pi = 2.0 * pi