PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-20 20:22:32 +02:00
Code Releases Activity
f2b81c8f97
QuantumPackage/src/hartree_fock
History
Kevin Gasperich 9ddd1dfcea clean dev merge
2020-09-11 10:39:58 -05:00
..
10.hf.bats Try to fix travis NaN 2020-08-28 23:57:11 +02:00
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
hf_energy.irp.f scf kpts 2020-03-20 12:22:10 -05:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
print_e_scf.irp.f e_scf printing now works for kpts 2020-07-29 14:04:16 -05:00
README.rst Develop (#10) 2019-02-22 19:19:58 +01:00
scf_k_real.irp.f testing for real kpts; not clean 2020-07-13 18:24:37 -05:00
scf.irp.f scf kpts 2020-03-20 12:22:10 -05:00

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.