Parameters for anisotropic Born-Mayer repulsion potential. More...

#include <short_range.h>

Public Attributes
double	alpha
	Exponential decay parameter (Å⁻¹), typically 1/rho_iso.

double	rho_00
	Isotropic ρ (Å)

double	rho_20
	P₂ anisotropy coefficient for site 1 (Å)

double	rho_02
	P₂ anisotropy coefficient for site 2 (Å)

Detailed Description

Parameters for anisotropic Born-Mayer repulsion potential.

The potential is: V(R) = exp(-α·R) × exp(α·ρ) ρ = ρ₀₀ + ρ₂₀·P₂(cosθ₁) + ρ₀₂·P₂(cosθ₂)

where P₂(x) = (3x² - 1)/2, θ₁ is the angle between site 1's anisotropy z-axis and the inter-site unit vector, θ₂ is the angle between site 2's anisotropy z-axis and the inter-site unit vector.

This is an additive term on top of the isotropic Buckingham potential.

Member Data Documentation

◆ alpha

double occ::mults::AnisotropicRepulsionParams::alpha

Exponential decay parameter (Å⁻¹), typically 1/rho_iso.

◆ rho_00

double occ::mults::AnisotropicRepulsionParams::rho_00

Isotropic ρ (Å)

◆ rho_02

double occ::mults::AnisotropicRepulsionParams::rho_02

P₂ anisotropy coefficient for site 2 (Å)

◆ rho_20

double occ::mults::AnisotropicRepulsionParams::rho_20

P₂ anisotropy coefficient for site 1 (Å)

The documentation for this struct was generated from the following file: