5.11.2. gth.calc_Vnonloc

eminus.gth.calc_Vnonloc(scf, ik, spin, W)[source]

Calculate the non-local pseudopotential, applied on the basis functions W.

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

Reference: Phys. Rev. B 54, 1703.

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.

Returns:

Non-local GTH potential contribution.