mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
49e9488f62
* 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
32 lines
739 B
ReStructuredText
32 lines
739 B
ReStructuredText
============
|
|
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.
|
|
|
|
|