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Introducing Cholesky-decomposed SCF
2023-04-28 11:39:53 +02:00
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10.hf.bats added write_pt_charges.py 2023-02-23 16:38:40 +01:00
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
fock_matrix_hf.irp.f Introducing Cholesky-decomposed SCF 2023-04-28 11:39:53 +02:00
hf_energy.irp.f Fixed hf_energy 2019-02-06 16:49:32 +01:00
NEED Introduced JSON 2023-04-21 15:11:50 +02:00
README.rst Develop (#10) 2019-02-22 19:19:58 +01:00
scf.irp.f Added JSON in FCI 2023-04-24 00:50:07 +02:00

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.