def test_norm_struct_gradient(self): """Norm structure gradient""" numstrgr = fd.clgrad(self.WF, 'norm', 'coef')() anastrgr, _ = self.WF.normgrad() np.testing.assert_allclose(numstrgr, anastrgr, rtol=self.delta)
def test_norm_gradient(self): ab = Structure([self.ab00], [1.0]) #assert False num_diff = clgrad(ab, 'overlap', 'C')() ana_diff = ab.overlap_gradient() np.testing.assert_allclose(ana_diff, num_diff, rtol=DELTA, atol=DELTA)