5.10.4. gga.gradient_correction

eminus.gga.gradient_correction(atoms, spin, dn_spin, vsigma)

Calculate the gradient correction for the exchange-correlation potential.

Reference: Chem. Phys. Lett. 199, 557.

Parameters:

• atoms – Atoms object.

• spin – Spin variable to track whether to do the calculation for spin up or down.

• dn_spin – Real-space gradient of densities per spin channel.

• vsigma – Contracted gradient potential derivative.

Returns:

Gradient correction in reciprocal space.