mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 14:53:41 +01:00
469 lines
10 KiB
ReStructuredText
469 lines
10 KiB
ReStructuredText
.. _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`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine check_coherence_functional
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`correlation_functional`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`rs_ks_scf`
|
|
|