CheckEnergy

class CheckEnergy : public feasst::ModifyUpdateOnly

Check that the running energy from criteria is equivalent, within tolerance, to an (unoptimized) calculation over the entire configuration.

Public Functions

CheckEnergy(const argtype &args = argtype())

args:

  • tolerance: relative absolute difference between running energy and recomputed energy (default: 1e-10).

void update(Criteria *criteria, System *system, TrialFactory *trial_factory)

Perform update action.