Anthony Scemama
d4d42f2851
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Details
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| 61.rsks.bats | ||
| EZFIO.cfg | ||
| NEED | ||
| README.rst | ||
| fock_matrix_rs_ks.irp.f | ||
| pot_functionals.irp.f | ||
| rs_ks_energy.irp.f | ||
| rs_ks_scf.irp.f | ||
README.rst
============
kohn_sham_rs
============
Quick description
-----------------
The Range-separated Kohn-Sham module performs *Restricted* range-separated Hybrid calculation,
which means that only the long-range part of the *exact* exchange is taken into account.
The program associated to it is the :ref:`rs_ks_scf` executable.
.. seealso::
The documentation of the :ref:`module_dft_keywords` module for the various keywords
such as the exchange/correlation functionals or the range-separation parameter.
.. 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 splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.
The Range-separated Kohn-Sham in an SCF and therefore is based on the :ref:`module_scf_utils` structure.
The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
.. seealso::
For a more detailed description of the |SCF| structure,
see the documentation of the :ref:`module_scf_utils` module.