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qp2/src/hartree_fock
Anthony Scemama 49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
..
10.hf.bats Initial commit 2019-01-25 11:39:31 +01:00
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
fock_matrix_hf.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
hf_energy.irp.f Fixed hf_energy 2019-02-06 16:49:32 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Develop (#10) 2019-02-22 19:19:58 +01:00
scf.irp.f Initial commit 2019-01-25 11:39:31 +01:00

============
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.