.. _module_kohn_sham_rs: .. program:: kohn_sham_rs .. default-role:: option ============ 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. EZFIO parameters ---------------- .. option:: energy Energy range separated hybrid Programs -------- * :ref:`rs_ks_scf` Providers --------- .. c:var:: rs_ks_energy File : :file:`rs_ks_energy.irp.f` .. code:: fortran double precision :: rs_ks_energy double precision :: two_e_energy double precision :: one_e_energy double precision :: fock_matrix_energy double precision :: trace_potential_xc Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ao_one_e_integrals` * :c:data:`ao_potential_alpha_xc` * :c:data:`ao_two_e_integral_alpha` * :c:data:`e_correlation_dft` * :c:data:`e_exchange_dft` * :c:data:`fock_matrix_ao_alpha` * :c:data:`nuclear_repulsion` * :c:data:`scf_density_matrix_ao_alpha` * :c:data:`scf_density_matrix_ao_beta` Needed by: .. hlist:: :columns: 3 * :c:data:`extra_e_contrib_density` Subroutines / functions -----------------------