diff --git a/src/tad_dftd4/damping/atm.py b/src/tad_dftd4/damping/atm.py index 4e4365c..2db6901 100644 --- a/src/tad_dftd4/damping/atm.py +++ b/src/tad_dftd4/damping/atm.py @@ -103,7 +103,7 @@ def get_atm_dispersion( torch.abs(c6.unsqueeze(-1) * c6.unsqueeze(-2) * c6.unsqueeze(-3)), ) - rad = data.R4R2[numbers] + rad = data.R4R2.to(**dd)[numbers] radii = rad.unsqueeze(-1) * rad.unsqueeze(-2) temp = a1 * storch.sqrt(3.0 * radii) + a2