5.7.6. dft.get_grad¶
- eminus.dft.get_grad(scf, ik, spin, W, **kwargs)[source]¶
Calculate the energy gradient with respect to W.
Reference: Comput. Phys. Commun. 128, 1.
- Parameters:
scf – SCF object.
ik – k-point index.
spin – Spin variable to track whether to do the calculation for spin up or down.
W – Expansion coefficients of unconstrained wave functions in reciprocal space.
- Keyword Arguments:
**kwargs – See
H()
.- Returns:
Gradient.