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658 lines
13 KiB
ReStructuredText
658 lines
13 KiB
ReStructuredText
.. _module_hartree_fock:
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.. program:: hartree_fock
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.. default-role:: option
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============
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hartree_fock
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============
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Quick description
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-----------------
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The :ref:`scf` program performs *Restricted* Hartree-Fock
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calculations (the spatial part of the |MOs| is common for alpha and beta
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spinorbitals).
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.. seealso::
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To see the keywords/options associated to the |SCF| algorithm itself,
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see the documentation of the :ref:`module_scf_utils` module.
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More advanced description
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-------------------------
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The Hartree-Fock algorithm is a |SCF| and therefore is based on the
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:ref:`module_scf_utils` module.
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The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.
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.. seealso::
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For a more detailed description of the |SCF| structure,
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see the documentation of the :ref:`module_scf_utils` module.
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EZFIO parameters
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----------------
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.. option:: energy
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Energy HF
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Programs
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--------
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* :ref:`scf`
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Providers
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---------
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.. c:var:: ao_two_e_integral_alpha
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File : :file:`hartree_fock/fock_matrix_hf.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
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double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
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Alpha and Beta Fock matrices in AO basis set
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_integrals_map`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_two_e_integral_alpha_chol`
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* :c:data:`ao_two_e_integral_schwartz`
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* :c:data:`ao_two_e_integrals_in_map`
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* :c:data:`do_ao_cholesky`
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* :c:data:`do_direct_integrals`
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* :c:data:`is_periodic`
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* :c:data:`n_pt_max_integrals`
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* :c:data:`nucl_coord`
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* :c:data:`read_ao_two_e_integrals`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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* :c:data:`use_cgtos`
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* :c:data:`use_only_lr`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`hf_energy`
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.. c:var:: ao_two_e_integral_alpha_chol
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File : :file:`hartree_fock/fock_matrix_hf.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_two_e_integral_alpha_chol (ao_num,ao_num)
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double precision, allocatable :: ao_two_e_integral_beta_chol (ao_num,ao_num)
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Alpha and Beta Fock matrices in AO basis set
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`cholesky_ao_num`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`qp_max_mem`
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* :c:data:`scf_density_matrix_ao`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_two_e_integral_alpha`
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.. c:var:: ao_two_e_integral_beta
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File : :file:`hartree_fock/fock_matrix_hf.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
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double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
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Alpha and Beta Fock matrices in AO basis set
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_integrals_map`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_two_e_integral_alpha_chol`
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* :c:data:`ao_two_e_integral_schwartz`
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* :c:data:`ao_two_e_integrals_in_map`
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* :c:data:`do_ao_cholesky`
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* :c:data:`do_direct_integrals`
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* :c:data:`is_periodic`
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* :c:data:`n_pt_max_integrals`
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* :c:data:`nucl_coord`
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* :c:data:`read_ao_two_e_integrals`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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* :c:data:`use_cgtos`
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* :c:data:`use_only_lr`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`hf_energy`
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.. c:var:: ao_two_e_integral_beta_chol
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File : :file:`hartree_fock/fock_matrix_hf.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_two_e_integral_alpha_chol (ao_num,ao_num)
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double precision, allocatable :: ao_two_e_integral_beta_chol (ao_num,ao_num)
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Alpha and Beta Fock matrices in AO basis set
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`cholesky_ao_num`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`qp_max_mem`
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* :c:data:`scf_density_matrix_ao`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_two_e_integral_alpha`
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.. c:var:: extra_e_contrib_density
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File : :file:`hartree_fock/hf_energy.irp.f`
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.. code:: fortran
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double precision :: extra_e_contrib_density
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Extra contribution to the SCF energy coming from the density.
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For a Hartree-Fock calculation: extra_e_contrib_density = 0
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For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`scf_energy`
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.. c:var:: fock_matrix_ao_alpha
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File : :file:`hartree_fock/fock_matrix_hf.irp.f`
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.. code:: fortran
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double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
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Alpha Fock matrix in AO basis set
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`ao_two_e_integral_alpha`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao`
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* :c:data:`fock_matrix_mo_alpha`
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* :c:data:`fock_matrix_mo_beta`
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* :c:data:`mcscf_fock_alpha_ao`
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* :c:data:`scf_energy`
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.. c:var:: fock_matrix_ao_beta
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File : :file:`hartree_fock/fock_matrix_hf.irp.f`
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.. code:: fortran
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double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
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Alpha Fock matrix in AO basis set
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`ao_two_e_integral_alpha`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao`
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* :c:data:`fock_matrix_mo_alpha`
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* :c:data:`fock_matrix_mo_beta`
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* :c:data:`mcscf_fock_alpha_ao`
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* :c:data:`scf_energy`
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.. c:var:: hf_energy
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File : :file:`hartree_fock/hf_energy.irp.f`
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.. code:: fortran
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double precision :: hf_energy
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double precision :: hf_two_electron_energy
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double precision :: hf_one_electron_energy
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Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`ao_two_e_integral_alpha`
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* :c:data:`nuclear_repulsion`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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.. c:var:: hf_kinetic_energy
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File : :file:`hartree_fock/hf_energy.irp.f`
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.. code:: fortran
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double precision :: hf_kinetic_energy
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double precision :: hf_n_e_energy
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Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_kinetic_integrals`
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* :c:data:`ao_num`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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.. c:var:: hf_n_e_energy
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File : :file:`hartree_fock/hf_energy.irp.f`
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.. code:: fortran
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double precision :: hf_kinetic_energy
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double precision :: hf_n_e_energy
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Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_kinetic_integrals`
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* :c:data:`ao_num`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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.. c:var:: hf_one_electron_energy
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File : :file:`hartree_fock/hf_energy.irp.f`
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.. code:: fortran
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double precision :: hf_energy
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double precision :: hf_two_electron_energy
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double precision :: hf_one_electron_energy
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Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`ao_two_e_integral_alpha`
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* :c:data:`nuclear_repulsion`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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.. c:var:: hf_two_electron_energy
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File : :file:`hartree_fock/hf_energy.irp.f`
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.. code:: fortran
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double precision :: hf_energy
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double precision :: hf_two_electron_energy
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double precision :: hf_one_electron_energy
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Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`ao_two_e_integral_alpha`
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* :c:data:`nuclear_repulsion`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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Subroutines / functions
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-----------------------
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.. c:function:: create_guess:
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File : :file:`hartree_fock/scf.irp.f`
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.. code:: fortran
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subroutine create_guess
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Create a MO guess if no MOs are present in the EZFIO directory
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ezfio_filename`
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* :c:data:`mo_coef`
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* :c:data:`mo_guess_type`
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* :c:data:`mo_label`
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* :c:data:`mo_num`
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* :c:data:`mo_one_e_integrals`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`scf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_has_mo_basis_mo_coef`
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* :c:func:`huckel_guess`
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* :c:func:`mo_as_eigvectors_of_mo_matrix`
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* :c:func:`restore_symmetry`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`mo_coef`
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* :c:data:`mo_label`
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.. c:function:: main:
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File : :file:`hartree_fock/print_scf_int.irp.f`
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.. code:: fortran
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subroutine main()
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_map`
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`fock_matrix_ao`
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* :c:data:`fock_matrix_mo_alpha`
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* :c:data:`scf_density_matrix_ao_alpha`
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* :c:data:`scf_density_matrix_ao_beta`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`print_scf_int`
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.. c:function:: print_fock_diag:
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File : :file:`hartree_fock/print_fock_diag.irp.f`
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.. code:: fortran
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subroutine print_fock_diag
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_mo`
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* :c:data:`mo_num`
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.. c:function:: print_pseudo_overlap:
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File : :file:`hartree_fock/print_pseudo_overlap.irp.f`
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.. code:: fortran
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subroutine print_pseudo_overlap
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_overlap`
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* :c:data:`list_core`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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.. c:function:: print_scf_int:
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File : :file:`hartree_fock/print_scf_int.irp.f`
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.. code:: fortran
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subroutine print_scf_int
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`main`
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.. c:function:: run:
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File : :file:`hartree_fock/scf.irp.f`
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.. code:: fortran
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subroutine run
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Run SCF calculation
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`json_int_fmt`
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* :c:data:`json_unit`
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* :c:data:`mo_label`
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* :c:data:`scf_energy`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`casscf`
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* :c:func:`scf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_hartree_fock_energy`
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* :c:func:`json_close`
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* :c:func:`roothaan_hall_scf`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`mo_coef`
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* :c:data:`level_shift`
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* :c:data:`mo_coef`
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