diff --git a/src/tad_dftd4/__version__.py b/src/tad_dftd4/__version__.py index c66932c..e150122 100644 --- a/src/tad_dftd4/__version__.py +++ b/src/tad_dftd4/__version__.py @@ -19,4 +19,4 @@ Module containing the version string. """ -__version__ = "0.0.3" +__version__ = "0.0.4" diff --git a/src/tad_dftd4/model.py b/src/tad_dftd4/model.py index 2b97e07..8e0a134 100644 --- a/src/tad_dftd4/model.py +++ b/src/tad_dftd4/model.py @@ -160,7 +160,6 @@ def weight_references( Weights for the atomic reference systems. """ dd = {"device": self.device, "dtype": self.dtype} - zero = torch.tensor(0.0, **dd) if cn is None: cn = torch.zeros_like(self.numbers, dtype=self.dtype) @@ -205,7 +204,7 @@ def weight_references( tmp, ), ), - zero, + torch.tensor(0.0, device=self.device, dtype=refcn.dtype), # double! ) # normalize weights @@ -223,7 +222,7 @@ def weight_references( torch.where( refcn == maxcn, torch.tensor(1.0, **dd), - zero, + torch.tensor(0.0, **dd), ), gw_temp, ) @@ -237,7 +236,7 @@ def weight_references( zeta = torch.where( mask, self._zeta(gam, refq + zeff, q + zeff), - zero, + torch.tensor(0.0, **dd), ) return zeta * gw