Type annotations: PyTorch#

PyTorch-related type annotations for this project.

class tad_dftd3.typing.pytorch.DD[source]#

Collection of torch.device and torch.dtype.

device#

Device on which a tensor lives.

dtype#

Floating point precision of a tensor.

class tad_dftd3.typing.pytorch.Molecule[source]#

Representation of fundamental molecular structure (atom types and postions).

numbers#

Tensor of atomic numbers

positions#

Tensor of 3D coordinates of shape (n, 3)

tad_dftd3.typing.pytorch.get_default_device()[source]#

Default device for tensors.

Returns:

PyTorch device type.

Return type:

torch.device

tad_dftd3.typing.pytorch.get_default_dtype()[source]#

Default data type for floating point tensors.

Returns:

PyTorch dtype type.

Return type:

torch.dtype