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209 lines
3.4 KiB
ReStructuredText
209 lines
3.4 KiB
ReStructuredText
.. _module_tools:
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.. program:: tools
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.. default-role:: option
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=====
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tools
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=====
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Useful tools are grouped in this module.
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Programs
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--------
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* :ref:`attachement_orb`
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* :ref:`cas_complete`
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* :ref:`diagonalize_h`
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* :ref:`fcidump`
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* :ref:`fcidump_pyscf`
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* :ref:`four_idx_transform`
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* :ref:`guess_hcore`
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* :ref:`guess_huckel`
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* :ref:`molden`
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* :ref:`print_ci_vectors`
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* :ref:`print_detweights`
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* :ref:`print_dipole`
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* :ref:`print_energy`
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* :ref:`print_hamiltonian`
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* :ref:`print_sorted_wf_coef`
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* :ref:`print_var_energy`
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* :ref:`print_wf`
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* :ref:`rotate_mos`
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* :ref:`save_natorb`
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* :ref:`save_natorb_no_ov_rot`
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* :ref:`save_natorb_no_ref`
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* :ref:`save_one_e_dm`
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* :ref:`save_ortho_mos`
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* :ref:`sort_by_fock_energies`
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* :ref:`sort_wf`
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* :ref:`swap_mos`
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* :ref:`truncate_wf`
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* :ref:`write_integrals_erf`
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Subroutines / functions
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-----------------------
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.. c:function:: molden_attachment:
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File : :file:`attachement_orb.irp.f`
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.. code:: fortran
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subroutine molden_attachment
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Produces a Molden file
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_l`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`attachment_numbers_sorted`
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* :c:data:`attachment_orbitals`
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* :c:data:`element_name`
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* :c:data:`ezfio_filename`
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* :c:data:`n_attachment`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_list_shell_aos`
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* :c:data:`nucl_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`attachement_orb`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`isort`
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.. c:function:: print_exc:
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File : :file:`print_detweights.irp.f`
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.. code:: fortran
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subroutine print_exc()
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Needs:
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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:`n_int`
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* :c:data:`psi_det`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`print_detweights`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`get_excitation_degree`
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.. c:function:: routine_s2:
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File : :file:`truncate_wf.irp.f`
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.. code:: fortran
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subroutine routine_s2
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`det_to_configuration`
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`weight_configuration`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`truncate_wf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`save_wavefunction_general`
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.. c:function:: routine_save_one_e_dm:
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File : :file:`save_one_e_dm.irp.f`
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.. code:: fortran
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subroutine routine_save_one_e_dm
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routine called by :c:func:`save_one_e_dm`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_ao_alpha`
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* :c:data:`one_e_dm_mo_alpha`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`save_one_e_dm`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_ao`
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_ao`
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
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