2019-01-25 11:39:31 +01:00
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.. _scf:
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.. program:: scf
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===
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scf
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===
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2019-01-25 14:54:22 +01:00
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The :ref:`scf` program performs *Restricted* Hartree-Fock
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calculations (the spatial part of the |MOs| is common for alpha and beta
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spinorbitals).
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It performs the following actions:
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#. Compute/Read all the one- and two-electron integrals, and store them
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in memory
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#. Check in the |EZFIO| database if there is a set of |MOs|.
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If there is, it will read them as initial guess. Otherwise, it will
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create a guess.
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#. Perform the |SCF| iterations
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For the keywords related to the |SCF| procedure, see the ``scf_utils``
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directory where you will find all options.
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At each iteration, the |MOs| are saved in the |EZFIO| database. Hence,
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if the calculation crashes for any unexpected reason, the calculation
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can be restarted by running again the |SCF| with the same |EZFIO|
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database.
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To start again a fresh |SCF| calculation, the |MOs| can be reset by
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running the :ref:`qp_reset` command.
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The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_
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method. If the |SCF| does not converge, try again with a higher value of
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:option:`level_shift`.
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2019-01-25 11:39:31 +01:00
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2019-01-25 14:54:22 +01:00
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.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
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.. _level-shifting: https://doi.org/10.1002/qua.560070407
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2019-01-25 11:39:31 +01:00
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_guess`
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* :c:func:`orthonormalize_mos`
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* :c:func:`run`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`mo_coef`
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* :c:data:`level_shift`
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* :c:data:`mo_coef`
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* :c:data:`mo_label`
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