mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-14 19:51:30 +02:00
.. | ||
61.rsks.bats | ||
EZFIO.cfg | ||
fock_matrix_rs_ks.irp.f | ||
NEED | ||
pot_functionals.irp.f | ||
README.rst | ||
rs_ks_energy.irp.f | ||
rs_ks_scf.irp.f |
============ 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.