Python CppPotentialWrapper.NumericalHessian Examples

Example #1

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"

Example #2

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"