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* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
281 lines
5.4 KiB
ReStructuredText
281 lines
5.4 KiB
ReStructuredText
.. _module_cis:
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.. program:: cis
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.. default-role:: option
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===
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cis
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===
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This module contains a |CIS| program.
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The user point of view
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----------------------
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The :ref:`cis` program performs the CI to obtain the ROHF reference + all
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single excitations on top of it. This program can be very useful to:
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* **Ground state calculations**: generate a guess for the ground state wave
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function if one is not sure that the :ref:`scf` program gave the lowest |SCF|
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solution. In combination with :ref:`save_natorb` it can produce new |MOs| in
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order to reperform an :ref:`scf` optimization.
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* **Excited states calculations**: generate guesses for all the
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:option:`determinants n_states` wave functions, that will be used by the
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:ref:`fci` program.
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The main keywords/options to be used are:
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* :option:`determinants n_states`: number of states to consider for the |CIS| calculation
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* :option:`determinants s2_eig`: force all states to have the desired value of |S^2|
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* :option:`determinants expected_s2`: desired value of |S^2|
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The programmer's point of view
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------------------------------
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This module was built by setting the following rules:
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* The only generator determinant is the Hartree-Fock (single-reference method)
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* All generated singly excited determinants are included in the wave function (no perturbative
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selection)
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These rules are set in the ``H_apply.irp.f`` file.
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EZFIO parameters
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----------------
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.. option:: energy
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Variational |CIS| energy
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Programs
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--------
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* :ref:`cis`
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Subroutines / functions
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-----------------------
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.. c:function:: h_apply_cis:
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File : :file:`h_apply.irp.f_shell_8`
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.. code:: fortran
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subroutine H_apply_cis()
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Calls H_apply on the |HF| determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`psi_coef`
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* :c:data:`n_states`
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* :c:data:`generators_bitmask`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`h_apply_buffer_allocated`
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* :c:data:`n_det`
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* :c:data:`s2_eig`
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* :c:data:`n_det_generators`
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* :c:data:`i_bitmask_gen`
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* :c:data:`n_int`
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* :c:data:`psi_det`
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* :c:data:`psi_det_generators`
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* :c:data:`psi_det_generators`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`build_fock_tmp`
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* :c:func:`copy_h_apply_buffer_to_wf`
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* :c:func:`dsort`
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* :c:func:`h_apply_cis_diexc`
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* :c:func:`h_apply_cis_monoexc`
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* :c:func:`make_s2_eigenfunction`
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* :c:func:`wall_time`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`psi_occ_pattern`
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* :c:data:`c0_weight`
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* :c:data:`psi_coef`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_occ_pattern`
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.. c:function:: h_apply_cis_diexc:
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File : :file:`h_apply.irp.f_shell_8`
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.. code:: fortran
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subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`n_det`
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* :c:data:`mo_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`h_apply_cis`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`h_apply_cis_diexcp`
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.. c:function:: h_apply_cis_diexcorg:
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File : :file:`h_apply.irp.f_shell_8`
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.. code:: fortran
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subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`elec_alpha_num`
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* :c:data:`mo_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`h_apply_cis_diexcp`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`bitstring_to_list_ab`
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* :c:func:`fill_h_apply_buffer_no_selection`
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.. c:function:: h_apply_cis_diexcp:
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File : :file:`h_apply.irp.f_shell_8`
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.. code:: fortran
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subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`n_det`
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* :c:data:`mo_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`h_apply_cis_diexc`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`h_apply_cis_diexcorg`
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.. c:function:: h_apply_cis_monoexc:
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File : :file:`h_apply.irp.f_shell_8`
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.. code:: fortran
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subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`elec_alpha_num`
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* :c:data:`mo_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`h_apply_cis`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`bitstring_to_list_ab`
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* :c:func:`fill_h_apply_buffer_no_selection`
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