dxtb.integrals.wrappers.dipint#
- dxtb.integrals.wrappers.dipint(numbers, positions, par, **kwargs)[source]#
Shortcut for dipole integral calculations.
- Return type:
- 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.
- Returns:
Dipole integral (matrix) of shape
(nb, 3, nao, nao).- Return type:
Tensor
- Parameters: