5.10.1. gga.calc_Vtau

eminus.gga.calc_Vtau(scf, ik, spin, W, vtau)[source]

Calculate the tau-dependent potential contribution for meta-GGAs.

Reference: J. Chem. Phys. 145, 204114.

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.

  • vtau – Kinetic energy density potential derivative.

Returns:

Tau-dependent potential contribution in reciprocal space.