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469 lines
10 KiB
ReStructuredText
469 lines
10 KiB
ReStructuredText
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.. _module_kohn_sham_rs:
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.. program:: kohn_sham_rs
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.. default-role:: option
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============
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kohn_sham_rs
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============
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The Range-separated 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) where the coulomb interaction is partially treated using exact exchange.
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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.
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The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
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It performs the following actions:
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#. Compute/Read all the one- and two-electron integrals, and store them in memory
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#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
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will read them as initial guess. Otherwise, it will create a guess.
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#. Perform the |SCF| iterations
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The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
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For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
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The main are:
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# :option:`scf_utils thresh_scf`
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# :option:`scf_utils level_shift`
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At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
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crashes for any unexpected reason, the calculation can be restarted by running again
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the |SCF| with the same |EZFIO| database.
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The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
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If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
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To start a calculation from scratch, the simplest way is to remove the
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``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
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.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
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.. _level-shifting: https://doi.org/10.1002/qua.560070407
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EZFIO parameters
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----------------
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.. option:: energy
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Energy range separated hybrid
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Programs
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--------
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* :ref:`rs_ks_scf`
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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_x_alpha_ao`
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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:`rs_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_x_alpha_ao`
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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:`rs_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_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:`rs_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:`rs_ks_energy`
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.. c:var:: fock_matrix_alpha_no_xc_ao
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File : :file:`fock_matrix_rs_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_rs_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:`rs_ks_energy.irp.f`
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.. code:: fortran
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double precision :: rs_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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Range-separated 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:`rs_ks_energy.irp.f`
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.. code:: fortran
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double precision :: rs_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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Range-separated 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:: rs_ks_energy
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File : :file:`rs_ks_energy.irp.f`
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.. code:: fortran
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double precision :: rs_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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Range-separated 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:`rs_ks_energy.irp.f`
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.. code:: fortran
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double precision :: rs_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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Range-separated 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:`rs_ks_energy.irp.f`
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.. code:: fortran
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double precision :: rs_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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Range-separated 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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|
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* :c:data:`scf_density_matrix_ao_beta`
|
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|
|
|
||
|
|
Needed by:
|
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|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
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|
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* :c:data:`extra_e_contrib_density`
|
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|
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|
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|
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|
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Subroutines / functions
|
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|
|
-----------------------
|
||
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|
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|
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.. c:function:: check_coherence_functional:
|
||
|
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|
||
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|
||
|
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File : :file:`rs_ks_scf.irp.f`
|
||
|
|
|
||
|
|
.. code:: fortran
|
||
|
|
|
||
|
|
subroutine check_coherence_functional
|
||
|
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|
||
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|
||
|
|
|
||
|
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Needs:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:data:`exchange_functional`
|
||
|
|
* :c:data:`correlation_functional`
|
||
|
|
|
||
|
|
Called by:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:func:`rs_ks_scf`
|
||
|
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