Module d4 

Self-consistent DFT-D4 dispersion for GFN2-xTB.

Implements the charge-dependent London dispersion correction following the tblite/dftd4 algorithm: coordination-number-dependent Gaussian weighting with charge-dependent zeta scaling, Casimir-Polder reference C6, BJ-damped dispersion matrix, and self-consistent potential for the Fock matrix.

Structs

D4Model

Pre-computed self-consistent D4 model.

D4Weights

Result of weight_references: Gaussian-weighted reference coefficients.