mode

mode [1, 2 or 3]

Determines which kind of reference data shall be used for the DG-EVB coupling term.

• 1: only energies
• 2: energies and gradients
• 3: energies, gradients and Hessians

Depending on the choice, the appropriate amount of reference data needs to be present in the grad_hess.dat file (see points_ref).

Part of the dg_evb sections in evbopt and all application programs.