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qp2/src/kohn_sham/README.rst
Anthony Scemama 49e9488f62
Develop (#10)
* fixed laplacian of aos

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* Thesis Yann

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2019-02-22 19:19:58 +01:00

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=========
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.