mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
| .. | ||
| fock_matrix_ks.irp.f | ||
| ks_enery.irp.f | ||
| ks_scf.irp.f | ||
| NEED | ||
| pot_functionals.irp.f | ||
| print_mos.irp.f | ||
| README.rst | ||
=========
kohn_sham
=========
Quick description
-----------------
The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals).
The program associated to it is the :ref:`ks_scf` executable.
.. seealso::
The documentation of the :ref:`module_dft_keywords` module for the various keywords
such as the exchange/correlation functionals or the amount of |HF| exchange.
.. seealso::
To see the keywords/options associated to the |SCF| algorithm itself,
see the documentation of the :ref:`module_scf_utils` module.
More advanced description
-------------------------
The Kohn-Sham in an SCF and therefore is based on the :ref:`module_scf_utils` structure.
The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
.. seealso::
For a more detailed description of the |SCF| structure,
see the documentation of the :ref:`module_scf_utils` module.