def exceptiontest(): pot = CppPotentialWrapper(_Raise()) # e = pot.getEnergy(_xrand) # print "energy", e # e, g = pot.getEnergyGradient(_xrand) # print "energy", e # print "grad", g print pot.NumericalDerivative(_xrand) print "hess", pot.NumericalHessian(_xrand) print "done done done"
def simplertest(): pot = CppPotentialWrapper(_Eonly()) e = pot.getEnergy(_xrand) print "energy", e e, g = pot.getEnergyGradient(_xrand) print "energy", e print "grad", g print "hess", pot.NumericalHessian(_xrand) print pot.NumericalDerivative(_xrand) print "done done done"