double_alpha

DOUBLE_ALPHA

Activates the separate optimization of exponential factors alpha in the DG-EVB coupling term. Usually, all Gaussians located on one reference position have the same exponent. It might however be advantageous and more flexible to optimize the alpha values for the second order Gaussians (depending on the reference Hessians).

If this keyword is activated, twice the usual number of parameters is written to the evb_pars.dat file. It must always be activated for application programs if it was activated for the evbopt call.