5.9.10. 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.