enerzyme.models.layers.dispersion.grimme_d3.edisp

enerzyme.models.layers.dispersion.grimme_d3.edisp(Za: Tensor, Dij: Tensor, idx_i: Tensor, idx_j: Tensor, cutoff: float | None = None, s6: float = 1.0, s8: float = 0.9171, a1: float = 0.3385, a2: float = 2.883, k3: float = -4.0, c6ab: Tensor = tensor([[[[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], ..., [[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]]], [[[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[3.0267e+00, 9.1180e-01, 9.1180e-01], [4.7379e+00, 9.1180e-01, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[4.7379e+00, 0.0000e+00, 9.1180e-01], [7.5916e+00, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[2.0835e+00, 9.1180e-01, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[3.1287e+00, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], ..., [[[7.8203e+01, 9.1180e-01, 0.0000e+00], [4.6756e+01, 9.1180e-01, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.3156e+02, 0.0000e+00, 0.0000e+00], [7.5207e+01, 0.0000e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[7.9439e+01, 9.1180e-01, 0.0000e+00], [4.5124e+01, 9.1180e-01, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.3473e+02, 0.0000e+00, 0.0000e+00], [7.2427e+01, 0.0000e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[7.7102e+01, 9.1180e-01, 0.0000e+00], [5.2392e+01, 9.1180e-01, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.3059e+02, 0.0000e+00, 0.0000e+00], [8.6005e+01, 0.0000e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]]], [[[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[2.0835e+00, 0.0000e+00, 9.1180e-01], [3.1287e+00, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[1.5583e+00, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], ..., [[[4.8498e+01, 0.0000e+00, 0.0000e+00], [3.1075e+01, 0.0000e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[4.8724e+01, 0.0000e+00, 0.0000e+00], [3.0098e+01, 0.0000e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[4.7380e+01, 0.0000e+00, 0.0000e+00], [3.3861e+01, 0.0000e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]]], ..., [[[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[7.8203e+01, 0.0000e+00, 9.1180e-01], [1.3156e+02, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[4.6756e+01, 2.8878e+00, 9.1180e-01], [7.5207e+01, 2.8878e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[4.8498e+01, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[3.1075e+01, 2.8878e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], ..., [[[2.7215e+03, 0.0000e+00, 0.0000e+00], [1.3521e+03, 0.0000e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.3521e+03, 2.8878e+00, 0.0000e+00], [7.5386e+02, 2.8878e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[2.8671e+03, 0.0000e+00, 0.0000e+00], [1.2935e+03, 0.0000e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.3934e+03, 2.8878e+00, 0.0000e+00], [7.2537e+02, 2.8878e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[2.7643e+03, 0.0000e+00, 0.0000e+00], [1.6701e+03, 0.0000e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.3490e+03, 2.8878e+00, 0.0000e+00], [8.7461e+02, 2.8878e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]]], [[[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[7.9439e+01, 0.0000e+00, 9.1180e-01], [1.3473e+02, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[4.5124e+01, 2.9095e+00, 9.1180e-01], [7.2427e+01, 2.9095e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[4.8724e+01, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[3.0098e+01, 2.9095e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], ..., [[[2.8671e+03, 0.0000e+00, 0.0000e+00], [1.3934e+03, 0.0000e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.2935e+03, 2.9095e+00, 0.0000e+00], [7.2537e+02, 2.9095e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[3.0330e+03, 0.0000e+00, 0.0000e+00], [1.3315e+03, 0.0000e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.3315e+03, 2.9095e+00, 0.0000e+00], [6.9816e+02, 2.9095e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[2.9218e+03, 0.0000e+00, 0.0000e+00], [1.7432e+03, 0.0000e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.2894e+03, 2.9095e+00, 0.0000e+00], [8.3896e+02, 2.9095e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]]], [[[[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]], [[0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00], [0.0000e+00, 0.0000e+00, 0.0000e+00]]], [[[7.7102e+01, 0.0000e+00, 9.1180e-01], [1.3059e+02, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[5.2392e+01, 1.9209e+00, 9.1180e-01], [8.6005e+01, 1.9209e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[4.7380e+01, 0.0000e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[3.3861e+01, 1.9209e+00, 0.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], ..., [[[2.7643e+03, 0.0000e+00, 0.0000e+00], [1.3490e+03, 0.0000e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.6701e+03, 1.9209e+00, 0.0000e+00], [8.7461e+02, 1.9209e+00, 2.8878e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[2.9218e+03, 0.0000e+00, 0.0000e+00], [1.2894e+03, 0.0000e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.7432e+03, 1.9209e+00, 0.0000e+00], [8.3896e+02, 1.9209e+00, 2.9095e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]], [[[2.8152e+03, 0.0000e+00, 0.0000e+00], [1.6834e+03, 0.0000e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[1.6834e+03, 1.9209e+00, 0.0000e+00], [1.0512e+03, 1.9209e+00, 1.9209e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]], [[-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00], [-1.0000e+00, -1.0000e+00, -1.0000e+00]]]]], dtype=torch.float64), rcov: Tensor = tensor([0.0000, 0.8063, 1.1590, 3.0236, 2.3685, 1.9401, 1.8897, 1.7889, 1.5874, 1.6126, 1.6882, 3.5275, 3.1495, 2.8472, 2.6204, 2.7716, 2.5700, 2.4944, 2.4188, 4.4346, 3.8802, 3.3511, 3.0740, 3.0488, 2.7716, 2.6960, 2.6204, 2.5196, 2.4944, 2.5448, 2.7464, 2.8220, 2.7464, 2.8976, 2.7716, 2.8724, 2.9480, 4.7621, 4.2078, 3.7039, 3.5023, 3.3259, 3.1243, 2.8976, 2.8472, 2.8472, 2.7212, 2.8976, 3.0992, 3.2251, 3.1747, 3.1747, 3.0992, 3.3259, 3.3007, 5.2660, 4.4346, 4.0818, 3.7039, 3.9810, 3.9558, 3.9306, 3.9054, 3.8046, 3.8298, 3.8046, 3.7795, 3.7543, 3.7543, 3.7291, 3.8550, 3.6787, 3.4519, 3.3007, 3.0992, 2.9732, 2.9228, 2.7968, 2.8220, 2.8472, 3.3259, 3.2755, 3.2755, 3.4267, 3.3007, 3.4771, 3.5779, 5.0645, 4.5605, 4.2078, 3.9810, 3.8298, 3.8550, 3.8802, 3.9054], dtype=torch.float64), r2r4: Tensor = tensor([0.0000, 2.0073, 1.5664, 5.0199, 3.8538, 3.6445, 3.1049, 2.7118, 2.5936, 2.3883, 2.2152, 6.5859, 5.4630, 5.6522, 4.8828, 4.2973, 4.0411, 3.7293, 3.4468, 7.9776, 7.0762, 6.6084, 6.2879, 6.0773, 5.5464, 5.8049, 5.5842, 5.4137, 5.2850, 5.2259, 5.0982, 6.1215, 5.5408, 5.0670, 4.8701, 4.5909, 4.3118, 9.5546, 8.6740, 7.9721, 7.4344, 6.5871, 6.1954, 6.0152, 5.8162, 5.6571, 5.5264, 5.4426, 5.5829, 7.0208, 6.4682, 5.9809, 5.8169, 5.5332, 5.2548, 11.0220, 10.1568, 9.3517, 9.0693, 8.9724, 8.9009, 8.8598, 8.8174, 8.7932, 7.8997, 8.8059, 8.4244, 8.5429, 8.4758, 8.4509, 8.4734, 7.8353, 8.2070, 7.7056, 7.3276, 7.0389, 6.6898, 6.0545, 5.8875, 5.7066, 5.7845, 7.7978, 7.2644, 6.7815, 6.6788, 6.3902, 6.0953, 11.7916, 11.1100, 9.5138, 8.6720, 8.7714, 8.6540, 8.5392, 8.8502], dtype=torch.float64)) → Tensor

Compute DFT-D3(BJ) energy [1] with a cutoff [2]

E_{disp}^{BJ} = -1 / 2 * sum_{A != B} (

s_6 * C_6^{AB} / (R_{AB} ** 6 + f(R_{AB}^0) ** 6) + s_8 * C_8^{AB} / (R_{AB} ** 8 + f(R_{AB}^0) ** 8)

)

where s_6 is set to 1.0 for GGA and hybrid functionals, also as default here. s_8 is used to adapt the correction to the repulsive character of the short/medium-range behavior of the exchange correlation functional.

Optimized value for Hartree-Fock is used as default here.

C_8^{AB} = 3 * C_6^{AB} * sqrt{Q^A * Q^B}

Q^A = s_{42} * sqrt{Z_A} * frac{expval{r ** 4}^A}{expval{r ** 2}^A}

s_{42} is a redundant factor, collectively fitted with s_8 for different functionals Z_A is the nuclear charge for an ad hoc factor to get consistent interaction energies also for the heavier elements expval{r ** 4}^A and expval{r ** 2}^A are simple multipole-type expectation values derived from atomic densities

f(R_{AB}^0) = a_1 * R_{AB}^0 + a_2

a_1, a_2 are free fit parameters introduced by BJ. Optimized value for Hartree-Fock are used as default here.

R_{AB}^0 = sqrt{C_8^{AB} / C_6^{AB}}

Params:

Za: Long tensor of the first atomic number in the pair, shape [N * batch_size]

Dij: Float tensor of distances in Bohr, shape [N_pair * batch_size]

idx_i: Long tensor of the first pair indices, shape [N_pair * batch_size]

idx_j: Long tensor of the second pair indices, shape [N_pair * batch_size]

cutoff: Cutoff in Bohr for the damping function

s6: s_6 in a.u.

s8: s_8 in a.u.

a1: a_1 in a.u.

a2: a_2 in a.u.

k3: k_3 for C_6^{AB} interpolation.

c6ab: Precomputed values of C_6^{AB} at supporting points, shape [max_Za + 1, max_Za + 1, d3_maxc, d3_maxc, 3]

rcov: Float tensor of k_2 * R_{cov} in Bohr, shape [max_Za + 1, max_Za + 1]

r2r4: Float tensor of sqrt{Q_A}, shape [max_Za + 1]

Returns:

edisp: Float tensor of atomic dispersion energy, shape [N * batch_size]

References:

[1]: J. Comput. Chem. 2011, 32(7), 1456−1465.

[2]: J. Chem. Theory Comput. 2019, 15, 3678−3693.