vibration¶
-
dqc.
vibration
(qc: dqc.qccalc.base_qccalc.BaseQCCalc, freq_unit: Optional[str] = 'cm^-1', length_unit: Optional[str] = None) → Tuple[torch.Tensor, torch.Tensor][source]¶ Calculate the vibration mode of the system based on the Hessian of energy with respect to atomic position.
- Parameters
qc (BaseQCCalc) – The qc calc object that has been executed.
freq_unit (str or None) – The returned unit for the frequency. If
None
, returns in atomic unit.length_unit (str or None) – The returned unit for the normal mode coordinate. If
None
, returns in atomic unit
- Returns
Tuple of tensors where the first tensor is the frequency in atomic unit with shape
(natoms * ndim)
sorted from the largest to smallest, and the second tensor is the normal coordinate axes in atomic unit with shape(natoms * ndim, natoms * ndim)
where each column corresponds to each axis sorted from the largest frequency to smallest frequency.- Return type
Tuple[torch.Tensor, torch.Tensor]