Coordination number: DFT-D4

Coordination number: DFT-D4#

Calculation of DFT-D4 coordination number. Includes electronegativity- dependent term.

tad_mctc.ncoord.d4.cn_d4(numbers, positions, counting_function=<function erf_count>)[source]#

Compute the D4 fractional 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 DFT-D4 coordination number. Defaults to the error function counting function tad_mctc.ncoord.count.erf_count().

Returns:

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

Return type:

Tensor

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