Esempio n. 1
0
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")
Esempio n. 3
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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"
Esempio n. 4
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 def test_raises_wrap(self):
     p = CppPotentialWrapper(_Raise())
     with self.assertRaises(NotImplementedError):
         p.getEnergy(_xrand)
     with self.assertRaises(NotImplementedError):
         p.getEnergyGradient(_xrand)
Esempio n. 5
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 def setUp(self, ndof=4):
     self.pot = CppPotentialWrapper(_EG())
     self.xrandom = _xrand
     self.xmin = _xmin
     self.Emin = _emin
 def test_raises_wrap(self):
     p = CppPotentialWrapper(_Raise())
     with self.assertRaises(NotImplementedError):
         p.getEnergy(_xrand)
     with self.assertRaises(NotImplementedError):
         p.getEnergyGradient(_xrand)