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")
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"
def test_raises_wrap(self): p = CppPotentialWrapper(_Raise()) with self.assertRaises(NotImplementedError): p.getEnergy(_xrand) with self.assertRaises(NotImplementedError): p.getEnergyGradient(_xrand)
def setUp(self, ndof=4): self.pot = CppPotentialWrapper(_EG()) self.xrandom = _xrand self.xmin = _xmin self.Emin = _emin