loadbasis¶
-
dqc.
loadbasis
(cmd: str, dtype: torch.dtype = torch.float64, device: torch.device = device(type='cpu'), requires_grad: bool = False) → List[dqc.utils.datastruct.CGTOBasis][source]¶ Load basis from a file and return the list of CGTOBasis.
- Parameters
cmd (str) – This can be a file path where the basis is stored or a string in format
"atomz:basis"
, e.g."1:6-311++G**"
.dtype (torch.dtype) – Tensor data type for
alphas
andcoeffs
of the GTO basisdevice (torch.device) – Tensor device for
alphas
andcoeffs
requires_grad (bool) – If
True
, thealphas
andcoeffs
tensors become differentiable
- Returns
List of GTO basis loaded from the given file
- Return type
list of CGTOBasis