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QuantumPackage/src/hartree_fock
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Anthony Scemama 92ac2d2eea Reset Huckel guess
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EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
fock_matrix_hf.irp.f Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
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README.rst Develop (#10) 2019-02-22 19:19:58 +01:00
scf.irp.f Fixed tests 2020-11-11 16:54:41 +01:00

README.rst 

============
hartree_fock
============


Quick description
-----------------

The :ref:`scf` program performs *Restricted* Hartree-Fock
calculations (the spatial part of the |MOs| is common for alpha and beta
spinorbitals).

.. 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 Hartree-Fock algorithm is a |SCF| and therefore is based on the
:ref:`module_scf_utils` module. 

The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.


.. seealso:: 
   For a more detailed description of the |SCF| structure, 
   see the documentation of the :ref:`module_scf_utils` module.