gauss_threshold [value] (optional)

default: 1E-10

For DG-EVB, sets the threshold value for the Gaussian prefactor, under which the whole set of Gaussians on the respective reference point is neglected for the coupling calculation at the current structure. This helps to accelerate DG-EVB coupling calculations, since now not all coupling terms in the large sum must be calculated, especially for large configuration spaces, where reference points might be far away from the current structure.

The lower the set value is, the more expensive but also more exact the DG-EVB coupling will be.