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.. _kohn_sham_rs:
.. program :: kohn_sham_rs
.. default-role :: option
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============
kohn_sham_rs
============
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.
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:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. 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`
For the keywords related to the |SCF| procedure, see the `` scf_utils `` directory where you will find all options.
The main are:
# :option: `scf_utils thresh_scf`
# :option: `scf_utils level_shift`
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At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option: `level_shift` .
To start a calculation from scratch, the simplest way is to remove the
`` mo_basis `` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
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EZFIO parameters
----------------
.. option :: energy
Energy range separated hybrid
Programs
--------
* :ref: `rs_ks_scf`
Providers
---------
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.. c:var :: ao_potential_alpha_xc
.. code :: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file: `pot_functionals.irp.f`
.. c:var :: ao_potential_beta_xc
.. code :: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file: `pot_functionals.irp.f`
.. c:var :: e_correlation_dft
.. code :: text
double precision :: e_correlation_dft
File: :file: `pot_functionals.irp.f`
.. c:var :: e_exchange_dft
.. code :: text
double precision :: e_exchange_dft
File: :file: `pot_functionals.irp.f`
.. c:var :: fock_matrix_alpha_no_xc_ao
.. code :: text
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)
File: :file: `fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var :: fock_matrix_beta_no_xc_ao
.. code :: text
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)
File: :file: `fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var :: fock_matrix_energy
.. code :: text
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
File: :file: `rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var :: one_e_energy
.. code :: text
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
File: :file: `rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var :: rs_ks_energy
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.. code :: text
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
double precision :: trace_potential_xc
File: :file: `rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var :: trace_potential_xc
.. code :: text
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
File: :file: `rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var :: two_e_energy
.. code :: text
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
File: :file: `rs_ks_energy.irp.f`
Range-separated 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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.. c:function :: check_coherence_functional
.. code :: text
subroutine check_coherence_functional
File: :file: `rs_ks_scf.irp.f`