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qp2/docs/source/modules/tools.rst

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.. _module_tools:
.. program:: tools
.. default-role:: option
=====
tools
=====
Useful tools are grouped in this module.
Programs
--------
* :ref:`diagonalize_h`
* :ref:`fcidump`
* :ref:`four_idx_transform`
* :ref:`molden`
* :ref:`print_e_conv`
* :ref:`print_wf`
* :ref:`save_natorb`
* :ref:`save_one_e_dm`
* :ref:`save_ortho_mos`
* :ref:`write_integrals_erf`
Subroutines / functions
-----------------------
.. c:function:: routine:
File : :file:`write_integrals_erf.irp.f`
.. code:: fortran
subroutine routine
Called by:
.. hlist::
:columns: 3
* :c:func:`diagonalize_h`
* :c:func:`print_wf`
* :c:func:`write_integrals_erf`
Calls:
.. hlist::
:columns: 3
* :c:func:`save_erf_two_e_integrals_ao`
* :c:func:`save_erf_two_e_integrals_mo`
.. c:function:: routine_e_conv:
File : :file:`print_e_conv.irp.f`
.. code:: fortran
subroutine routine_e_conv
routine called by :c:func:`print_e_conv`
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
* :c:data:`ezfio_filename`
Called by:
.. hlist::
:columns: 3
* :c:func:`print_e_conv`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_get_iterations_energy_iterations`
* :c:func:`ezfio_get_iterations_n_det_iterations`
* :c:func:`ezfio_get_iterations_n_iter`
* :c:func:`ezfio_get_iterations_pt2_iterations`
.. 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_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_mo`
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
.. c:function:: write_ao_basis:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_Ao_basis(i_unit_output)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_list_shell_aos`
* :c:data:`ao_coef`
* :c:data:`ao_num`
* :c:data:`ao_prim_num`
* :c:data:`nucl_charge`
* :c:data:`ao_l`
* :c:data:`ao_expo`
* :c:data:`element_name`
* :c:data:`nucl_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`
.. c:function:: write_geometry:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_geometry(i_unit_output)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_charge`
* :c:data:`element_name`
* :c:data:`nucl_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`
.. c:function:: write_intro_gamess:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_intro_gamess(i_unit_output)
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`
.. c:function:: write_mo_basis:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_Mo_basis(i_unit_output)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mo_coef`
* :c:data:`ao_num`
* :c:data:`ao_l_char_space`
* :c:data:`nucl_charge`
* :c:data:`ao_nucl`
* :c:data:`element_name`
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`