dxtb.components.field.new_efield_grad#
- dxtb.components.field.new_efield_grad(field_grad, device=None, dtype=None)[source]#
Create an instance of the electric field gradient interaction.
- Return type:
- Parameters:
field_grad (Tensor) – Electric field gradient consisting of the 3x3 cartesian components.
device (torch.device | None, optional) – Device to store the tensor on. If
None(default), the device is inferred from the field argument.dtype (torch.dtype | None, optional) – Data type of the tensor. If
None(default), the data type is inferred from the field argument.
- Returns:
Instance of the electric field gradient interaction.
- Return type:
- Raises:
RuntimeError – Shape of field_grad is not a 3x3 matrix.
- Parameters: