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 and coeffs of the GTO basis

  • device (torch.device) – Tensor device for alphas and coeffs

  • requires_grad (bool) – If True, the alphas and coeffs tensors become differentiable

Returns

List of GTO basis loaded from the given file

Return type

list of CGTOBasis