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.. _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
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#. 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`
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# :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
Providers
---------
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.. c:var :: ao_bi_elec_integral_alpha
.. code :: text
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
File: :file: `fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var :: ao_bi_elec_integral_beta
.. code :: text
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
File: :file: `fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var :: extra_e_contrib_density
.. code :: text
double precision :: extra_e_contrib_density
File: :file: `hf_energy.irp.f`
Extra contribution to the SCF energy coming from the density.
For a Hartree-Fock calculation: extra_e_contrib_density = 0
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
.. c:var :: fock_matrix_ao_alpha
.. code :: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file: `fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var :: fock_matrix_ao_beta
.. code :: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file: `fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
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.. 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
-----------------------
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.. c:function :: create_guess
.. code :: text
subroutine create_guess
File: :file: `scf_old.irp.f`
Create a MO guess if no MOs are present in the EZFIO directory
.. c:function :: run
.. code :: text
subroutine run
File: :file: `scf_old.irp.f`
Run SCF calculation
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.. 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