5.7.1. dft.H

eminus.dft.H(scf, ik, spin, W, dn_spin=None, phi=None, vxc=None, vsigma=None, vtau=None)[source]

Left-hand side of the eigenvalue equation.

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

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.

Keyword Arguments:

  • dn_spin – Real-space gradient of densities per spin channel.

  • phi – Hartree field.

  • vxc – Exchange-correlation potential.

  • vsigma – Contracted gradient potential derivative.

  • vtau – Kinetic energy gradient potential derivative.

Returns:

Hamiltonian applied on W.