5.10.3. gga.get_tau¶

eminus.gga.get_tau(atoms, Y, ik)[source]¶

Calculate the positive-definite kinetic energy densities per spin.

Reference: J. Chem. Phys. 109, 2092.

Parameters:

atoms – Atoms object.
Y – Expansion coefficients of orthogonal wave functions in reciprocal space.
ik – k-point index.

Returns:

Real-space positive-definite kinetic energy density.