quantum_package/plugins/FOBOCI

======
FOBOCI
======

Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


.. image:: tree_dependency.png

* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD>`_

Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


`all_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L90>`_
  Undocumented


`all_1h_1p_routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L477>`_
  Undocumented


`all_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L171>`_
  Undocumented


`all_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L251>`_
  Undocumented


`all_but_1h_1p_routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L510>`_
  Undocumented


`all_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L1>`_
  Undocumented


`all_single_for_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L189>`_
  Undocumented


`all_single_for_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L74>`_
  Undocumented


`all_single_no_1h_or_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L331>`_
  Undocumented


`all_single_no_1h_or_1p_or_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles.irp.f#L404>`_
  Undocumented


`all_single_split <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L1>`_
  Undocumented


`all_single_split_for_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L364>`_
  Undocumented


`all_single_split_for_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/all_singles_split.irp.f#L424>`_
  Undocumented


`check_symetry <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L594>`_
  Undocumented


`check_symetry_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L612>`_
  Undocumented


`collect_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L122>`_
  Collect all the couple holes/particles of the important LMCT
  hole_particle(i,1) = ith hole
  hole_particle(i,2) = ith particle
  n_couples is the number of important excitations


`collect_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L3>`_
  Collect all the couple holes/particles of the important LMCT
  hole_particle(i,1) = ith hole
  hole_particle(i,2) = ith particle
  n_couples is the number of important excitations


`collect_lmct_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L75>`_
  Collect all the couple holes/particles of the important LMCT
  hole_particle(i,1) = ith hole
  hole_particle(i,2) = ith particle
  n_couples is the number of important excitations


`collect_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L39>`_
  Collect all the couple holes/particles of the important LMCT
  hole_particle(i,1) = ith hole
  hole_particle(i,2) = ith particle
  n_couples is the number of important excitations


`corr_energy_1h1p_spin_flip_per_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L384>`_
  Undocumented


`corr_energy_1h2p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L271>`_
  Undocumented


`corr_energy_1h2p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L269>`_
  Undocumented


`corr_energy_1h2p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L272>`_
  Undocumented


`corr_energy_1h2p_two_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L270>`_
  Undocumented


`corr_energy_2h1p_ab_bb_per_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L151>`_
  Undocumented


`corr_energy_2h1p_for_1h1p_a <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L152>`_
  Undocumented


`corr_energy_2h1p_for_1h1p_b <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L153>`_
  Undocumented


`corr_energy_2h1p_for_1h1p_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L154>`_
  Undocumented


`corr_energy_2h1p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L156>`_
  Undocumented


`corr_energy_2h1p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L155>`_
  Undocumented


`corr_energy_2h1p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L157>`_
  Undocumented


`corr_energy_2h2p_ab_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L2>`_
  Undocumented


`corr_energy_2h2p_bb_2_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L3>`_
  Undocumented


`corr_energy_2h2p_for_1h1p_a <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L4>`_
  Undocumented


`corr_energy_2h2p_for_1h1p_b <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L5>`_
  Undocumented


`corr_energy_2h2p_for_1h1p_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L6>`_
  Undocumented


`corr_energy_2h2p_per_orb_aa <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L7>`_
  Undocumented


`corr_energy_2h2p_per_orb_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L1>`_
  Undocumented


`corr_energy_2h2p_per_orb_bb <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L8>`_
  Undocumented


`create_restart_1h_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L149>`_
  Undocumented


`create_restart_and_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L1>`_
  Undocumented


`create_restart_and_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/create_1h_or_1p.irp.f#L76>`_
  Undocumented


`density_matrix_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L706>`_
  CISD+SC2 method              :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
  .br
  dets_in : bitmasks corresponding to determinants
  .br
  u_in : guess coefficients on the various states. Overwritten
  on exit
  .br
  dim_in : leftmost dimension of u_in
  .br
  sze : Number of determinants
  .br
  N_st : Number of eigenstates
  .br
  Initial guess vectors are not necessarily orthonormal


`diag_dressed_2h2p_hamiltonian_and_update_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L824>`_
  Undocumented


`diag_dressed_matrix_and_set_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L253>`_
  Undocumented


`diag_inactive_virt_and_update_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/diag_fock_inactiv_virt.irp.f#L1>`_
  Undocumented


`diag_inactive_virt_new_and_update_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/diag_fock_inactiv_virt.irp.f#L38>`_
  Undocumented


`do_all_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L74>`_
  if true, you do all 2p type excitation on the LMCT


`do_it_perturbative <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L6>`_
  if true, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices


`dress_diag_elem_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L706>`_
  Undocumented


`dress_diag_elem_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L654>`_
  Undocumented


`dress_diag_elem_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L759>`_
  Undocumented


`dress_h_matrix_from_psi_det_input <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L141>`_
  Undocumented


`dressing_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L1>`_
  CISD+SC2 method              :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
  .br
  dets_in : bitmasks corresponding to determinants
  .br
  u_in : guess coefficients on the various states. Overwritten
  on exit
  .br
  dim_in : leftmost dimension of u_in
  .br
  sze : Number of determinants
  .br
  N_st : Number of eigenstates
  .br
  Initial guess vectors are not necessarily orthonormal


`dressing_1h1p_by_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L191>`_
  CISD+SC2 method              :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
  .br
  dets_in : bitmasks corresponding to determinants
  .br
  u_in : guess coefficients on the various states. Overwritten
  on exit
  .br
  dim_in : leftmost dimension of u_in
  .br
  sze : Number of determinants
  .br
  N_st : Number of eigenstates
  .br
  Initial guess vectors are not necessarily orthonormal


`dressing_1h1p_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L370>`_
  CISD+SC2 method              :: take off all the disconnected terms of a ROHF+1h1p (selected or not)
  .br
  dets_in : bitmasks corresponding to determinants
  .br
  u_in : guess coefficients on the various states. Overwritten
  on exit
  .br
  dim_in : leftmost dimension of u_in
  .br
  sze : Number of determinants
  .br
  N_st : Number of eigenstates
  .br
  Initial guess vectors are not necessarily orthonormal


`dressing_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L278>`_
  if true, you do dress with 2h2p excitations each FOBOCI matrix


`fill_h_apply_buffer_no_selection_first_order_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L355>`_
  Fill the H_apply buffer with determiants for CISD


`foboci_lmct_mlct_old_thr <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L2>`_
  Undocumented


`foboci_lmct_mlct_old_thr_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L341>`_
  Undocumented


`foboci_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L269>`_
  Undocumented


`foboci_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L195>`_
  Undocumented


`foboscf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L1>`_
  Undocumented


`give_n_1h1p_and_n_1h2p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L573>`_
  Undocumented


`give_n_1h1p_and_n_2h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L283>`_
  Undocumented


`give_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L370>`_
  Undocumented


`give_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L335>`_
  Undocumented


`give_wf_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L488>`_
  Undocumented


`give_wf_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L405>`_
  Undocumented


h_apply_all_but_1h_and_1p
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_all_but_1h_and_1p_diexc
  Undocumented


h_apply_all_but_1h_and_1p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_all_but_1h_and_1p_diexcp
  Undocumented


h_apply_all_but_1h_and_1p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_dressed_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L430>`_
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


`h_apply_dressed_pert_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L1>`_
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_dressed_pert_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/H_apply_dressed_autonom.irp.f#L264>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_1h_1p
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_just_1h_1p_diexc
  Undocumented


h_apply_just_1h_1p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_1h_1p_diexcp
  Undocumented


h_apply_just_1h_1p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_mono
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_just_mono_diexc
  Undocumented


h_apply_just_mono_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_mono_diexcp
  Undocumented


h_apply_just_mono_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_mono_no_1h_no_1p
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_just_mono_no_1h_no_1p_diexc
  Undocumented


h_apply_just_mono_no_1h_no_1p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_mono_no_1h_no_1p_diexcp
  Undocumented


h_apply_just_mono_no_1h_no_1p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_mono_no_1h_no_1p_no_2p
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_just_mono_no_1h_no_1p_no_2p_diexc
  Undocumented


h_apply_just_mono_no_1h_no_1p_no_2p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_mono_no_1h_no_1p_no_2p_diexcp
  Undocumented


h_apply_just_mono_no_1h_no_1p_no_2p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_only_1h2p
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_only_1h2p_diexc
  Undocumented


h_apply_only_1h2p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_only_1h2p_diexcp
  Undocumented


h_apply_only_1h2p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_only_2h2p
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_only_2h2p_diexc
  Undocumented


h_apply_only_2h2p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_only_2h2p_diexcp
  Undocumented


h_apply_only_2h2p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_only_2p
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


h_apply_only_2p_diexc
  Undocumented


h_apply_only_2p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_only_2p_diexcp
  Undocumented


h_apply_only_2p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`initialize_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L262>`_
  Undocumented


`is_a_good_candidate <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L75>`_
  Undocumented


`make_s2_eigenfunction_first_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L403>`_
  Undocumented


`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L72>`_
  Undocumented


`n_det_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L4>`_
  Read the wave function


`new_approach <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_approach.irp.f#L2>`_
  Undocumented


`norm_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L3>`_
  Alpha and beta one-body density matrix for the generators restart


`one_body_dm_mo_alpha_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L126>`_
  Alpha and beta one-body density matrix that will be used for the 1h1p approach


`one_body_dm_mo_alpha_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L1>`_
  Alpha and beta one-body density matrix for the generators restart


`one_body_dm_mo_alpha_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L118>`_
  Alpha and beta one-body density matrix that will be used for the OSOCI approach


`one_body_dm_mo_beta_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L127>`_
  Alpha and beta one-body density matrix that will be used for the 1h1p approach


`one_body_dm_mo_beta_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L2>`_
  Alpha and beta one-body density matrix for the generators restart


`one_body_dm_mo_beta_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L119>`_
  Alpha and beta one-body density matrix that will be used for the OSOCI approach


`one_body_dm_mo_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L101>`_
  One-body density matrix for the generators_restart


`one_body_spin_density_mo_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/density_matrix.irp.f#L109>`_
  rho(alpha) - rho(beta)


`osoci_program <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_reunion.irp.f#L1>`_
  Undocumented


`provide_all_the_rest <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_reunion.irp.f#L8>`_
  Undocumented


`provide_matrix_dressing <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L1>`_
  Undocumented


`provide_matrix_dressing_for_extra_1h_or_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L124>`_
  Undocumented


`provide_matrix_dressing_general <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L194>`_
  Undocumented


`provide_properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L646>`_
  Undocumented


`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L74>`_
  Undocumented


`psi_coef_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L25>`_
  read wf
  .br


`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L73>`_
  Undocumented


`psi_det_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L23>`_
  read wf
  .br


`read_dm_from_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L602>`_
  Undocumented


`read_dm_from_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L619>`_
  Undocumented


`ref_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L24>`_
  read wf
  .br


`rescale_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L268>`_
  Undocumented


`routine_fobo_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L24>`_
  Undocumented


`run_prepare <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/fobo_scf.irp.f#L16>`_
  Undocumented


`save_fock_inactiv_virt_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/save_fock_diag_inactiv_virt.irp.f#L1>`_
  Undocumented


`save_osoci_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L287>`_
  Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis


`sc2_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L639>`_
  CISD+SC2 method              :: take off all the disconnected terms of a CISD (selected or not)
  .br
  dets_in : bitmasks corresponding to determinants
  .br
  u_in : guess coefficients on the various states. Overwritten
  on exit
  .br
  dim_in : leftmost dimension of u_in
  .br
  sze : Number of determinants
  .br
  N_st : Number of eigenstates
  .br
  Initial guess vectors are not necessarily orthonormal


`sc2_1h1p_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/SC2_1h1p.irp.f#L579>`_
  CISD+SC2 method              :: take off all the disconnected terms of a CISD (selected or not)
  .br
  dets_in : bitmasks corresponding to determinants
  .br
  u_in : guess coefficients on the various states. Overwritten
  on exit
  .br
  dim_in : leftmost dimension of u_in
  .br
  sze : Number of determinants
  .br
  N_st : Number of eigenstates
  .br
  Initial guess vectors are not necessarily orthonormal


`second_order_h <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L108>`_
  if true, you do the FOBOCI calculation using second order intermediate Hamiltonian


`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L64>`_
  Memo to skip useless selectors


`selected_fobo_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L176>`_
  if true, for each CI step you will run a CIPSI calculation that stops at  pt2_max


`set_1h1p_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L380>`_
  Undocumented


`set_generators_as_input_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L24>`_
  subroutines that sets psi_det_generators to
  the current psi_det


`set_generators_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L113>`_
  subroutines that sets psi_det_generators to
  the current psi_det


`set_generators_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L1>`_
  subroutines that sets psi_det_generators to
  the current psi_det


`set_intermediate_normalization_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L1>`_
  Undocumented


`set_intermediate_normalization_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L100>`_
  Undocumented


`set_lmct_mlct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L271>`_
  Undocumented


`set_lmct_mlct_to_psi_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L323>`_
  Undocumented


`set_lmct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L159>`_
  Undocumented


`set_mlct_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/collect_all_lmct.irp.f#L215>`_
  Undocumented


`set_osoci_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L463>`_
  Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis


`set_psi_det_as_input_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L49>`_
  subroutines that sets psi_det_generators to
  the current psi_det


`set_psi_det_to_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L80>`_
  subroutines that sets psi_det_generators to
  the current psi_det


`set_psi_det_to_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/modify_generators.irp.f#L136>`_
  subroutines that sets psi_det_generators to
  the current psi_det


`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/generators_restart_save.irp.f#L56>`_
  Size of the select_max array


`speed_up_convergence_foboscf <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L244>`_
  if true, the threshold of the FOBO-SCF algorithms are increased with the iterations


`split_wf_generators_and_1h1p_and_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L757>`_
  Undocumented


`split_wf_generators_and_1h1p_and_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L621>`_
  Undocumented


`standard_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/dress_simple.irp.f#L2>`_
  Undocumented


`test <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_new_approach.irp.f#L9>`_
  Undocumented


`test_new_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/new_new_approach.irp.f#L1>`_
  Undocumented


`threshold_fobo_dm <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L142>`_
  threshold to eliminate small density matrix elements in the fobo procedure


`threshold_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L210>`_
  threshold to select the pertinent LMCT excitations at second order


`threshold_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L40>`_
  threshold to select the pertinent MLCT excitations at second order


`threshold_perturbative <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/ezfio_interface.irp.f#L312>`_
  when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK.


`total_corr_e_1h1p_spin_flip <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L385>`_
  Undocumented


`total_corr_e_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L273>`_
  Undocumented


`total_corr_e_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L158>`_
  Undocumented


`total_corr_e_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/corr_energy_2h2p.irp.f#L9>`_
  Undocumented


`update_density_matrix_alpha_osoci_read <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L242>`_
  one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
  one_body_dm_mo_beta_osoci  =! one_body_dm_mo_beta_osoci  +( Delta rho beta)


`update_density_matrix_beta_osoci_read <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L223>`_
  one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
  one_body_dm_mo_beta_osoci  =! one_body_dm_mo_beta_osoci  +( Delta rho beta)


`update_density_matrix_osoci <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L205>`_
  one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha)
  one_body_dm_mo_beta_osoci  =! one_body_dm_mo_beta_osoci  +( Delta rho beta)


`update_dressing_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routine_new_approach.irp.f#L1>`_
  Undocumented


`update_matrix_dressing_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_dressing.irp.f#L86>`_
  Undocumented


`update_one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/routines_foboci.irp.f#L628>`_
  Undocumented