Coordination number: GFN2-xTB

Coordination number: GFN2-xTB#

Calculation of the double-exponential coordination number used in GFN2-xTB.

tad_mctc.ncoord.gfn2.cn_gfn2(numbers, positions, counting_function=<function gfn2_count>)[source]#

Compute the double-exponential (GFN2-xTB) coordination number.

Parameters:

  • numbers (Tensor) – Atomic numbers for all atoms in the system of shape (..., nat).

  • positions (Tensor) – Cartesian coordinates of all atoms (shape: (..., nat, 3)).

  • counting_function (CountingFunction, optional) – Counting function used for the GFN2-xTB coordination number. Defaults to the GFN2-xTB counting function tad_mctc.ncoord.count.gfn2_count().

Returns:

Coordination numbers for all atoms (shape: (..., nat)).

Return type:

Tensor

Contents