5.53.3. extras.torch.J

eminus.extras.torch.J(atoms, W, ik=-1, full=True)[source]

Forward transformation from real-space to reciprocal space.

Parameters:

  • atoms – Atoms object.

  • W – Expansion coefficients of unconstrained wave functions in reciprocal space.

Keyword Arguments:

  • ik – k-point index.

  • full – Whether to transform in the full or in the active space.

Returns:

The operator applied on W.