mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 20:11:25 +02:00
125 lines
2.9 KiB
ReStructuredText
125 lines
2.9 KiB
ReStructuredText
.. _hartree_fock:
|
|
|
|
.. program:: hartree_fock
|
|
|
|
.. default-role:: option
|
|
|
|
============
|
|
Hartree-Fock
|
|
============
|
|
|
|
|
|
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
|
|
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
|
|
|
The Hartree-Fock 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:`hartree_fock fock_matrix_hf.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 HF
|
|
|
|
Default: 0.
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
|
|
.. c:var:: hf_energy
|
|
|
|
.. code:: text
|
|
|
|
double precision :: hf_energy
|
|
double precision :: hf_two_electron_energy
|
|
double precision :: hf_one_electron_energy
|
|
|
|
File: :file:`hf_energy.irp.f`
|
|
|
|
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
|
|
|
|
|
|
|
|
|
.. c:var:: hf_one_electron_energy
|
|
|
|
.. code:: text
|
|
|
|
double precision :: hf_energy
|
|
double precision :: hf_two_electron_energy
|
|
double precision :: hf_one_electron_energy
|
|
|
|
File: :file:`hf_energy.irp.f`
|
|
|
|
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
|
|
|
|
|
|
|
|
|
.. c:var:: hf_two_electron_energy
|
|
|
|
.. code:: text
|
|
|
|
double precision :: hf_energy
|
|
double precision :: hf_two_electron_energy
|
|
double precision :: hf_one_electron_energy
|
|
|
|
File: :file:`hf_energy.irp.f`
|
|
|
|
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
|
|
|
|
.. c:function:: scf
|
|
|
|
.. code:: text
|
|
|
|
subroutine scf
|
|
|
|
File: :file:`scf_old.irp.f`
|
|
|
|
Produce `Hartree_Fock` 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: hartree_fock.energy optional: mo_basis.mo_coef
|
|
|
|
|