.. _module_kohn_sham: .. program:: kohn_sham .. default-role:: option ========= kohn_sham ========= Quick description ----------------- The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the spatial part of the |MOs| is common for alpha and beta spinorbitals). The program associated to it is the :ref:`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 amount of |HF| exchange. .. 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 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 fock_matrix_ks.irp.f` .. seealso:: For a more detailed description of the |SCF| structure, see the documentation of the :ref:`module_scf_utils` module. Programs -------- * :ref:`ks_scf` * :ref:`print_mos` Providers --------- .. c:var:: ao_potential_alpha_xc File : :file:`pot_functionals.irp.f` .. code:: fortran double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`potential_c_alpha_ao` * :c:data:`potential_x_alpha_ao` * :c:data:`potential_xc_alpha_ao` * :c:data:`same_xc_func` Needed by: .. hlist:: :columns: 3 * :c:data:`fock_matrix_ao_alpha` * :c:data:`ks_energy` .. c:var:: ao_potential_beta_xc File : :file:`pot_functionals.irp.f` .. code:: fortran double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`potential_c_alpha_ao` * :c:data:`potential_x_alpha_ao` * :c:data:`potential_xc_alpha_ao` * :c:data:`same_xc_func` Needed by: .. hlist:: :columns: 3 * :c:data:`fock_matrix_ao_alpha` * :c:data:`ks_energy` .. c:var:: e_correlation_dft File : :file:`pot_functionals.irp.f` .. code:: fortran double precision :: e_correlation_dft Needs: .. hlist:: :columns: 3 * :c:data:`energy_c` Needed by: .. hlist:: :columns: 3 * :c:data:`extra_e_contrib_density` * :c:data:`ks_energy` .. c:var:: e_exchange_dft File : :file:`pot_functionals.irp.f` .. code:: fortran double precision :: e_exchange_dft Needs: .. hlist:: :columns: 3 * :c:data:`energy_x` Needed by: .. hlist:: :columns: 3 * :c:data:`extra_e_contrib_density` * :c:data:`ks_energy` .. c:var:: fock_matrix_alpha_no_xc_ao File : :file:`fock_matrix_ks.irp.f` .. code:: fortran double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) Mono electronic an Coulomb matrix in ao basis set Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ao_one_e_integrals` * :c:data:`ao_two_e_integral_alpha` Needed by: .. hlist:: :columns: 3 * :c:data:`fock_matrix_ao_alpha` .. c:var:: fock_matrix_beta_no_xc_ao File : :file:`fock_matrix_ks.irp.f` .. code:: fortran double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) Mono electronic an Coulomb matrix in ao basis set Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ao_one_e_integrals` * :c:data:`ao_two_e_integral_alpha` Needed by: .. hlist:: :columns: 3 * :c:data:`fock_matrix_ao_alpha` .. c:var:: fock_matrix_energy File : :file:`ks_enery.irp.f` .. code:: fortran double precision :: ks_energy double precision :: two_e_energy double precision :: one_e_energy double precision :: fock_matrix_energy double precision :: trace_potential_xc 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` .. c:var:: ks_energy File : :file:`ks_enery.irp.f` .. code:: fortran double precision :: ks_energy double precision :: two_e_energy double precision :: one_e_energy double precision :: fock_matrix_energy double precision :: trace_potential_xc 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` .. c:var:: one_e_energy File : :file:`ks_enery.irp.f` .. code:: fortran double precision :: ks_energy double precision :: two_e_energy double precision :: one_e_energy double precision :: fock_matrix_energy double precision :: trace_potential_xc 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` .. c:var:: trace_potential_xc File : :file:`ks_enery.irp.f` .. code:: fortran double precision :: ks_energy double precision :: two_e_energy double precision :: one_e_energy double precision :: fock_matrix_energy double precision :: trace_potential_xc 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` .. c:var:: two_e_energy File : :file:`ks_enery.irp.f` .. code:: fortran double precision :: ks_energy double precision :: two_e_energy double precision :: one_e_energy double precision :: fock_matrix_energy double precision :: trace_potential_xc 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 ----------------------- .. c:function:: check_coherence_functional: File : :file:`ks_scf.irp.f` .. code:: fortran subroutine check_coherence_functional Needs: .. hlist:: :columns: 3 * :c:data:`correlation_functional` * :c:data:`exchange_functional` Called by: .. hlist:: :columns: 3 * :c:func:`ks_scf`