Data: Radii

Data: Radii#

Covalent radii.

tad_mctc.data.radii.ATOMIC_RADII(device=None, dtype=torch.float64)[source]#

Atomic radii.

Parameters:

  • dtype (torch.dtype, optional) – Floating point precision for tensor. Defaults to torch.double.

  • device (Optional[torch.device], optional) – Device of tensor. Defaults to None.

Returns:

Atomic radii.

Return type:

Tensor

tad_mctc.data.radii.COV_D3(device=None, dtype=torch.float64)[source]#

Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197). Values for metals decreased by 10 %.

tad_mctc.data.radii.VDW_D3(device=None, dtype=torch.float64)[source]#

D3 pairwise van-der-Waals radii (only homoatomic pairs present here)

tad_mctc.data.radii.VDW_PAIRWISE(device=None, dtype=torch.float64)[source]#

Pair-wise Van-der-Waals radii.

These radii were previously stored explicitly in one list and then reshaped to the required (MAX_ELEMENT, MAX_ELEMENT) tensor. For the old version, see older commits (e.g. dftd3/tad-dftd3)

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