convert_ir_ints

dqc.utils.convert_ir_ints(a: torch.Tensor, from_unit: Optional[str] = None, to_unit: Optional[str] = None) → torch.Tensor[source]

Convert the IR intensity from a unit to another unit. Available units are (case-insensitive): ['(debye/angst)^2/amu', 'km/mol']

Parameters

  • a (torch.Tensor) – The tensor to be converter.

  • from_unit (str or None) – The unit of a. If None, it is assumed to be in atomic unit.

  • to_unit (str or None) – The unit for a to be converted to. If None, it is assumed to be converted to the atomic unit.

Returns

The tensor in the new unit.

Return type

torch.Tensor