xnn.common.models.d4.c6_matrix

xnn.common.models.d4.c6_matrix(alpha_iw)

Pairwise C6 from dynamic polarizabilities (paper eqs 1, 9).

Parameters:

alpha_iw (Tensor) – Atom-in-molecule dynamic polarizabilities on the 23-point imaginary frequency grid, shape (N, 23), in bohr^3.

Returns:

C6 coefficients for all pairs, shape (N, N), in hartree bohr^6.

Return type:

Tensor