2019-01-25 11:39:31 +01:00
.. _module_kohn_sham_rs:
.. program :: kohn_sham_rs
.. default-role :: option
============
kohn_sham_rs
============
The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
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.
The Range-separated Kohn-Sham in an SCF and therefore is based on the `` scf_utils `` structure.
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
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`
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
EZFIO parameters
----------------
.. option :: energy
Energy range separated hybrid
Programs
--------
* :ref: `rs_ks_scf`
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_x_alpha_ao`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `fock_matrix_ao_alpha`
* :c:data: `rs_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_x_alpha_ao`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `fock_matrix_ao_alpha`
* :c:data: `rs_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_x`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `extra_e_contrib_density`
* :c:data: `rs_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: `rs_ks_energy`
.. c:var :: fock_matrix_alpha_no_xc_ao
File : :file: `fock_matrix_rs_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_rs_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: `rs_ks_energy.irp.f`
.. code :: fortran
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
Range-separated 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: `rs_ks_energy.irp.f`
.. code :: fortran
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
Range-separated 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 :: rs_ks_energy
File : :file: `rs_ks_energy.irp.f`
.. code :: fortran
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
Range-separated 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: `rs_ks_energy.irp.f`
.. code :: fortran
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
Range-separated 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: `rs_ks_energy.irp.f`
.. code :: fortran
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
Range-separated 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: `rs_ks_scf.irp.f`
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.. code :: fortran
subroutine check_coherence_functional
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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`
