5.23.17. tools.get_reduced_gradient

eminus.tools.get_reduced_gradient(scf, eps=0)

Calculate the reduced density gradient s.

Reference: Phys. Rev. Lett. 77, 3865.

Parameters:

scf – SCF object.

Kwargs:

eps: Threshold of the density where s should be truncated.

Returns:

Real-space reduced density gradient.