PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 01:53:49 +01:00
Code Releases Activity
5ab6a1d7fb
QuantumPackage/src/kohn_sham
History
Abdallah Ammar cde3ea6fc1 fixed conf
2023-05-06 20:42:39 +02:00
..
fock_matrix_ks.irp.f Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
ks_enery.irp.f Initial commit 2019-01-25 11:39:31 +01:00
ks_scf.irp.f Fixed need for JSON 2023-04-21 18:08:54 +02:00
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
print_mos.irp.f added pt2_tc and pt2_tc_cisd 2023-05-01 14:00:04 +02:00
README.rst Develop (#10) 2019-02-22 19:19:58 +01:00

README.rst 

=========
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.