.. _09_sic_calculations:

.. include:: ../../examples/09_sic_calculations/README.rst

----

.. code-block:: python

   from eminus import Atoms, SCF
   from eminus.energies import get_Esic
   from eminus.orbitals import FLO
   

Start with a DFT calculation for neon including a SIC calculation

.. code-block:: python

   atoms = Atoms("Be", [0, 0, 0], ecut=10)
   scf = SCF(atoms, sic=True)
   scf.run(cgform=3)
   

Generate Kohn-Sham and Fermi-Loewdin orbitals

.. code-block:: python

   flo = FLO(scf)
   

Print the self-interaction energy from the :code:`SCF` object

.. code-block:: python

   print(f"\nKSO-SIC energy = {scf.energies.Esic} Eh")
   

The quality of the FLO-SIC energy will vary with the FOD guess

The one-shot FLO-SIC energy should be lower than the KSO-SIC one

.. code-block:: python

   esic = get_Esic(scf, atoms.J(flo))
   print(f"FLO-SIC energy = {esic} Eh")

The SIC energy will also be saved in the :code:`SCF` object

.. code-block:: python

   print(f"\nAll energies:\n{scf.energies}")

Download :download:`09_sic_calculations.py <../../examples/09_sic_calculations/09_sic_calculations.py>`