d3bj_reference_data.hpp File Reference

#include <array>
#include "layer_0_core/types/init.hpp"

Go to the source code of this file.

Classes
struct	q3::dispersion::C6ReferencePoint
	One (CN_i, CN_j) -> C6 grid point for an ordered element pair (Z_i, Z_j). More...

Namespaces
namespace	q3
namespace	q3::dispersion

Functions
const std::array< C6ReferencePoint, number_of_c6_reference_points > &	q3::dispersion::c6_reference_table ()
Real	q3::dispersion::r2r4_by_atomic_number (int atomic_number)
	sqrt(0.5 * <r^4>/<r^2> * sqrt(Z)) atomic values, indexed by atomic number (1-based).
Real	q3::dispersion::rcov_by_atomic_number (int atomic_number)
	D3 covalent radii (Pyykko-Atsumi, metals scaled -10%), indexed by atomic number.

Variables
constexpr int	q3::dispersion::number_of_c6_reference_points = 484