message: anal l=0 off by 4
diff: @@ -56,6 +56,20 @@ H2 = Atoms(
  symbols=["H", "H"],
  )
  +H2_disturbed = Atoms(
  + cell=[
  + [15.0, 0.0, 0.0],
  + [0.0, 15.0, 0.0],
  + [0.0, 0.0, 15.0]
  + ],
  + positions=[
  + [-0.50001, 0, 0],
  + [0.50001, 0, 0],
  +
  + ],
  + symbols=["H", "H"],
  +)
  +
  class SoapDerivativeTests(unittest.TestCase):
  # def test_derivatives(self):
  @@ -82,11 +96,17 @@ class SoapDerivativeTests(unittest.TestCase):
  lmax=0,
  sparse=False,
  )
  - atoms = a.create(H2)
  + soap = a.create(H2, positions = [[0.0, 0.0, 0.0], ])
  + soap_disturbed = a.create(H2_disturbed, positions = [[0.0, 0.0, 0.0], ])
  + soap_diff = soap - soap_disturbed
  +
  + print("disturbed soap")
  + print(soap_diff / 0.00001)
  #derivatives = a.derivatives_single(H2, positions =[0 ] , method = "analytical", include=None, exclude=None)
  +
  derivatives = a.derivatives_single(H2, positions =[[0.0, 0.0, 0.0], ] , method = "analytical", include=None, exclude=None)
  - derivatives = a.derivatives_single(H2, positions =[[0.0, 0.0, 0.0], [-0.5, 0, 0], [0.5, 0, 0], ] , method = "analytical", include=None, exclude=None)
  + #derivatives = a.derivatives_single(H2, positions =[[0.0, 0.0, 0.0], [-0.5, 0, 0], [0.5, 0, 0], ] , method = "analytical", include=None, exclude=None)
  print(derivatives)
  print(derivatives.shape)
  