5.17.3. operators.J

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

Forward transformation from real-space to reciprocal space.

This operator acts on options 1 and 2.

Reference: Comput. Phys. Commun. 128, 1.

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.