quantum_package/docs/source/modules/tools.rst

.. _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

    .. code:: text

        subroutine routine

    File: :file:`write_integrals_erf.irp.f`

    


 


.. c:function:: routine_e_conv

    .. code:: text

        subroutine routine_e_conv

    File: :file:`print_e_conv.irp.f`

    routine called by :c:func:`print_e_conv`


 


.. c:function:: routine_save_one_e_dm

    .. code:: text

        subroutine routine_save_one_e_dm

    File: :file:`save_one_e_dm.irp.f`

    routine called by :c:func:`save_one_e_dm`


 


.. c:function:: write_ao_basis

    .. code:: text

        subroutine write_Ao_basis(i_unit_output)

    File: :file:`molden.irp.f`

    


 


.. c:function:: write_geometry

    .. code:: text

        subroutine write_geometry(i_unit_output)

    File: :file:`molden.irp.f`

    


 


.. c:function:: write_intro_gamess

    .. code:: text

        subroutine write_intro_gamess(i_unit_output)

    File: :file:`molden.irp.f`

    


 


.. c:function:: write_mo_basis

    .. code:: text

        subroutine write_Mo_basis(i_unit_output)

    File: :file:`molden.irp.f`