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102 lines
2.6 KiB
ReStructuredText
102 lines
2.6 KiB
ReStructuredText
.. _module_kohn_sham:
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.. program:: kohn_sham
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.. default-role:: option
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=========
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kohn_sham
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=========
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The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
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spatial part of the |MOs| is common for alpha and beta spinorbitals).
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The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
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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 in memory
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#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
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will read them as initial guess. Otherwise, it will create a guess.
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#. Perform the |SCF| iterations
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The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
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For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
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The main are:
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#. :option:`scf_utils thresh_scf`
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#. :option:`scf_utils level_shift`
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At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
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crashes for any unexpected reason, the calculation can be restarted by running again
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the |SCF| with the same |EZFIO| database.
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The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
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If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
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To start a calculation from scratch, the simplest way is to remove the
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``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
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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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Programs
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--------
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* :ref:`ks_scf`
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Providers
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---------
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.. c:var:: ks_energy
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File : :file:`ks_enery.irp.f`
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.. code:: fortran
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double precision :: ks_energy
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double precision :: two_e_energy
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double precision :: one_e_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`ao_potential_alpha_xc`
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* :c:data:`ao_two_e_integral_alpha`
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* :c:data:`e_correlation_dft`
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* :c:data:`e_exchange_dft`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`nuclear_repulsion`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`extra_e_contrib_density`
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Subroutines / functions
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-----------------------
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