5.7.9. dft.get_n_total

eminus.dft.get_n_total(atoms, Y, n_spin=None)[source]

Calculate the total electronic density.

Reference: Comput. Phys. Commun. 128, 1.

Parameters:
  • atoms – Atoms object.

  • Y – Expansion coefficients of orthogonal wave functions in reciprocal space.

Keyword Arguments:

n_spin – Real-space electronic densities per spin channel.

Returns:

Electronic density.