2019-01-25 11:39:31 +01:00
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=========
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kohn_sham
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=========
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2019-02-22 19:19:58 +01:00
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Quick description
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-----------------
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2019-01-25 11:39:31 +01:00
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The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
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2019-02-22 19:19:58 +01:00
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spatial part of the |MOs| is common for alpha and beta spinorbitals).
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The program associated to it is the :ref:`ks_scf` executable.
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2019-01-25 11:39:31 +01:00
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2019-02-22 19:19:58 +01:00
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.. seealso::
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The documentation of the :ref:`module_dft_keywords` module for the various keywords
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such as the exchange/correlation functionals or the amount of |HF| exchange.
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2019-01-25 11:39:31 +01:00
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2019-02-22 19:19:58 +01:00
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.. seealso::
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To see the keywords/options associated to the |SCF| algorithm itself,
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see the documentation of the :ref:`module_scf_utils` module.
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2019-01-25 11:39:31 +01:00
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2019-02-22 19:19:58 +01:00
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More advanced description
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-------------------------
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2019-01-25 11:39:31 +01:00
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2019-02-22 19:19:58 +01:00
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The Kohn-Sham in an SCF and therefore is based on the :ref:`module_scf_utils` structure.
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2019-01-25 11:39:31 +01:00
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2019-02-22 19:19:58 +01:00
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The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
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2019-02-22 19:19:58 +01:00
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.. seealso::
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For a more detailed description of the |SCF| structure,
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see the documentation of the :ref:`module_scf_utils` module.
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2019-01-25 11:39:31 +01:00
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