mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
67 lines
1.7 KiB
ReStructuredText
67 lines
1.7 KiB
ReStructuredText
.. _scf:
|
|
|
|
.. program:: scf
|
|
|
|
===
|
|
scf
|
|
===
|
|
|
|
|
|
|
|
|
|
|
|
The :ref:`scf` program performs *Restricted* Hartree-Fock
|
|
calculations (the spatial part of the |MOs| is common for alpha and beta
|
|
spinorbitals).
|
|
|
|
It performs the following actions:
|
|
|
|
#. Compute/Read all the one- and two-electron integrals, and store them
|
|
in memory
|
|
#. Check in the |EZFIO| database if there is a set of |MOs|.
|
|
If there is, it will read them as initial guess. Otherwise, it will
|
|
create a guess.
|
|
#. Perform the |SCF| iterations
|
|
|
|
For the keywords related to the |SCF| procedure, see the ``scf_utils``
|
|
directory where you will find all options.
|
|
|
|
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence,
|
|
if the calculation crashes for any unexpected reason, the calculation
|
|
can be restarted by running again the |SCF| with the same |EZFIO|
|
|
database.
|
|
|
|
To start again a fresh |SCF| calculation, the |MOs| can be reset by
|
|
running the :ref:`qp_reset` command.
|
|
|
|
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_
|
|
method. If the |SCF| does not converge, try again with a higher value of
|
|
:option:`level_shift`.
|
|
|
|
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
|
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
|
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`create_guess`
|
|
* :c:func:`orthonormalize_mos`
|
|
* :c:func:`run`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`level_shift`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_label`
|