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qp2/docs/source/modules/tools.rst
2024-12-04 15:58:59 +01:00

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ReStructuredText

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