mirror of
https://github.com/LCPQ/quantum_package
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350 lines
7.4 KiB
ReStructuredText
350 lines
7.4 KiB
ReStructuredText
.. _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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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 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 fock_matrix_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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Providers
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---------
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.. c:var:: ao_bi_elec_integral_alpha
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.. code:: text
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double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
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double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
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File: :file:`fock_matrix_ks.irp.f`
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Alpha Fock matrix in ao basis set
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.. c:var:: ao_bi_elec_integral_beta
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.. code:: text
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double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
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double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
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File: :file:`fock_matrix_ks.irp.f`
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Alpha Fock matrix in ao basis set
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.. c:var:: ao_potential_alpha_xc
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.. code:: text
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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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File: :file:`pot_functionals.irp.f`
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.. c:var:: ao_potential_beta_xc
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.. code:: text
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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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File: :file:`pot_functionals.irp.f`
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.. c:var:: e_correlation_dft
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.. code:: text
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double precision :: e_correlation_dft
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File: :file:`pot_functionals.irp.f`
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.. c:var:: e_exchange_dft
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.. code:: text
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double precision :: e_exchange_dft
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File: :file:`pot_functionals.irp.f`
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.. c:var:: extra_e_contrib_density
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.. code:: text
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double precision :: extra_e_contrib_density
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File: :file:`ks_enery.irp.f`
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Extra contribution to the SCF energy coming from the density.
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For a Hartree-Fock calculation: extra_e_contrib_density = 0
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For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - 1/2 trace of the V_xc potential
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.. c:var:: fock_matrix_alpha_no_xc_ao
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.. code:: text
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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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File: :file:`fock_matrix_ks.irp.f`
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Mono electronic an Coulomb matrix in ao basis set
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.. c:var:: fock_matrix_ao_alpha
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.. code:: text
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double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
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File: :file:`fock_matrix_ks.irp.f`
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Alpha Fock matrix in ao basis set
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.. c:var:: fock_matrix_ao_beta
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.. code:: text
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double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
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File: :file:`fock_matrix_ks.irp.f`
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Alpha Fock matrix in ao basis set
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.. c:var:: fock_matrix_beta_no_xc_ao
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.. code:: text
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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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File: :file:`fock_matrix_ks.irp.f`
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Mono electronic an Coulomb matrix in ao basis set
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.. c:var:: fock_matrix_energy
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.. code:: text
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double precision :: ks_energy
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double precision :: two_electron_energy
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double precision :: one_electron_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: ks_energy
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.. code:: text
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double precision :: ks_energy
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double precision :: two_electron_energy
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double precision :: one_electron_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: one_electron_energy
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.. code:: text
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double precision :: ks_energy
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double precision :: two_electron_energy
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double precision :: one_electron_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: trace_potential_xc
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.. code:: text
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double precision :: ks_energy
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double precision :: two_electron_energy
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double precision :: one_electron_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: two_electron_energy
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.. code:: text
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double precision :: ks_energy
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double precision :: two_electron_energy
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double precision :: one_electron_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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Subroutines / functions
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-----------------------
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.. c:function:: check_coherence_functional
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.. code:: text
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subroutine check_coherence_functional
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File: :file:`ks_scf.irp.f`
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.. c:function:: create_guess
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.. code:: text
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subroutine create_guess
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File: :file:`ks_scf.irp.f`
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Create a MO guess if no MOs are present in the EZFIO directory
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.. c:function:: run
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.. code:: text
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subroutine run
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File: :file:`ks_scf.irp.f`
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Run SCF calculation
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.. c:function:: srs_ks_cf
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.. code:: text
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subroutine srs_ks_cf
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File: :file:`ks_scf.irp.f`
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Produce `Kohn_Sham` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
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