dxtb.integrals.wrappers.dipint

dxtb.integrals.wrappers.dipint(numbers, positions, par, **kwargs)

Shortcut for dipole integral calculations.

Parameters:

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

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

• par (Param) – Representation of an extended tight-binding model.

• kwargs (Any)

Returns:

Dipole integral (matrix) of shape (nb, 3, nao, nao).

Return type:

Tensor