5.10.10. energies.get_Enonloc

eminus.energies.get_Enonloc(scf, Y, ik)[source]

Calculate the non-local GTH energy contribution.

Adapted from https://github.com/f-fathurrahman/PWDFT.jl/blob/master/src/calc_energies.jl

Reference: Phys. Rev. B 54, 1703.

Parameters:

  • scf – SCF object.

  • Y – Expansion coefficients of orthogonal wave functions in reciprocal space.

  • ik – k-point index.

Returns:

Non-local GTH energy contribution in Hartree.