Rational (Becke-Johnson) damping function#
This module defines the rational damping function, also known as Becke-Johnson damping.
\[f^n_{\text{damp}}\left(R_0^{\text{AB}}\right) =
\dfrac{R^n_{\text{AB}}}{R^n_{\text{AB}} +
\left( a_1 R_0^{\text{AB}} + a_2 \right)^n}\]
- tad_dftd3.damping.rational.rational_damping(order, distances, qq, param)[source]#
Rational damped dispersion interaction between pairs.
- Parameters:
order (int) – Order of the dispersion interaction, e.g. 6 for dipole-dipole, 8 for dipole-quadrupole and so on.
distances (Tensor) – Pairwise distances between atoms in the system.
qq (Tensor) – Quotient of C8 and C6 dispersion coefficients.
param (dict[str, Tensor]) – DFT-D3 damping parameters.
- Returns:
Values of the damping function.
- Return type:
Tensor