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462 lines
9.2 KiB
ReStructuredText
462 lines
9.2 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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Quick description
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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 program associated to it is the :ref:`ks_scf` executable.
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.. seealso::
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The documentation of the :ref:`module_dft_keywords` module for the various keywords
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such as the exchange/correlation functionals or the amount of |HF| exchange.
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.. seealso::
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To see the keywords/options associated to the |SCF| algorithm itself,
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see the documentation of the :ref:`module_scf_utils` module.
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More advanced description
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-------------------------
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The Kohn-Sham in an SCF and therefore is based on the :ref:`module_scf_utils` structure.
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The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
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.. seealso::
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For a more detailed description of the |SCF| structure,
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see the documentation of the :ref:`module_scf_utils` module.
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Programs
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--------
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* :ref:`ks_scf`
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* :ref:`print_mos`
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Providers
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---------
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.. c:var:: ao_potential_alpha_xc
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File : :file:`pot_functionals.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
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double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
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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:`potential_c_alpha_ao`
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* :c:data:`potential_x_alpha_ao`
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* :c:data:`potential_xc_alpha_ao`
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* :c:data:`same_xc_func`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`ks_energy`
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.. c:var:: ao_potential_beta_xc
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File : :file:`pot_functionals.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
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double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
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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:`potential_c_alpha_ao`
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* :c:data:`potential_x_alpha_ao`
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* :c:data:`potential_xc_alpha_ao`
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* :c:data:`same_xc_func`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`ks_energy`
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.. c:var:: e_correlation_dft
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File : :file:`pot_functionals.irp.f`
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.. code:: fortran
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double precision :: e_correlation_dft
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`energy_c`
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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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* :c:data:`ks_energy`
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.. c:var:: e_exchange_dft
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File : :file:`pot_functionals.irp.f`
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.. code:: fortran
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double precision :: e_exchange_dft
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`energy_x`
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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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* :c:data:`ks_energy`
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.. c:var:: fock_matrix_alpha_no_xc_ao
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File : :file:`fock_matrix_ks.irp.f`
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.. code:: fortran
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double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
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Mono electronic an Coulomb matrix in ao basis set
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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_two_e_integral_alpha`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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.. c:var:: fock_matrix_beta_no_xc_ao
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File : :file:`fock_matrix_ks.irp.f`
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.. code:: fortran
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double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
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Mono electronic an Coulomb matrix in ao basis set
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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_two_e_integral_alpha`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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.. c:var:: fock_matrix_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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.. 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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.. c:var:: one_e_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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.. c:var:: trace_potential_xc
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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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.. c:var:: two_e_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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.. c:function:: check_coherence_functional:
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File : :file:`ks_scf.irp.f`
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.. code:: fortran
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subroutine check_coherence_functional
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`ks_scf`
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