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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-05 23:55:57 +02:00
qp2/src/kohn_sham
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
..
fock_matrix_ks.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
ks_enery.irp.f Initial commit 2019-01-25 11:39:31 +01:00
ks_scf.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
NEED Develop (#10) 2019-02-22 19:19:58 +01:00
pot_functionals.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
README.rst Develop (#10) 2019-02-22 19:19:58 +01:00

=========
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.