dxtb.integrals.wrappers.overlap#
- dxtb.integrals.wrappers.overlap(numbers, positions, par, **kwargs)[source]#
Shortcut for overlap 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:
Overlap integral (matrix) of shape
(nb, nao, nao).- Return type:
Tensor
- Parameters: