namespace gpr::priors

Overview

namespace priors {
 
// classes
 
class CovalentBondPrior;
 
// global variables
 
std::array<double, 97> kCorderoRadiusPm;
 
// global functions
 
double cordero_radius_angstrom(int Z);
double bond_length_angstrom(int Za, int Zb, double alpha = 1.0);
 
} // namespace priors

Detailed Documentation

Global Variables

std::array<double, 97> kCorderoRadiusPm

Cordero 2008 covalent radii (single-bond), indexed by atomic number Z = 1..96. Units: picometres. Z = 0 sentinel reserved for the “unknown / dummy” entry the lookup uses when Z is out of range.

Global Functions

double cordero_radius_angstrom(int Z)

Convert one Cordero entry to Angstrom (kernel length-scale unit).

double bond_length_angstrom(int Za, int Zb, double alpha = 1.0)

Sum of Cordero radii for atoms of species (Za, Zb), scaled by alpha, in Angstrom. The product is the natural physical length scale of an SE kernel applied to atomic systems (Bartok 2010, Bertinetto 2018): the kernel decorrelates atom-pair distances on the order of the equilibrium bond length.