5.18.3. operators.J

eminus.operators.J(atoms, W, ik=-1, full=True, norm='forward')

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.

• norm – Normalization mode.

Returns:

The operator applied on W.